Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_n-octanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M062X_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-35606.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= 35608. 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 15-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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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 = 0.00982 SCF Done: E(RM062X) = -1794.88056321 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96808 -25.28605 -25.27487 -19.64756 -14.86428 Alpha occ. eigenvalues -- -14.80419 -14.77293 -14.77293 -14.76430 -10.65472 Alpha occ. eigenvalues -- -10.65049 -10.63715 -10.62829 -10.62738 -10.60802 Alpha occ. eigenvalues -- -10.60745 -10.60024 -10.60024 -10.59971 -10.59179 Alpha occ. eigenvalues -- -10.58472 -10.58008 -10.57867 -10.57762 -10.57399 Alpha occ. eigenvalues -- -10.57211 -10.57098 -10.57030 -10.56646 -10.56434 Alpha occ. eigenvalues -- -10.54082 -8.31425 -6.23394 -6.23173 -6.22989 Alpha occ. eigenvalues -- -1.38193 -1.37638 -1.21540 -1.16428 -1.08980 Alpha occ. eigenvalues -- -1.02597 -1.02415 -0.98776 -0.98539 -0.96009 Alpha occ. eigenvalues -- -0.92956 -0.90513 -0.89876 -0.87163 -0.86518 Alpha occ. eigenvalues -- -0.86383 -0.84300 -0.82258 -0.76553 -0.74390 Alpha occ. eigenvalues -- -0.73018 -0.72662 -0.72421 -0.71367 -0.69255 Alpha occ. eigenvalues -- -0.68583 -0.67005 -0.65484 -0.63878 -0.62960 Alpha occ. eigenvalues -- -0.62353 -0.61691 -0.60625 -0.59566 -0.58041 Alpha occ. eigenvalues -- -0.57603 -0.57212 -0.56691 -0.55574 -0.54667 Alpha occ. eigenvalues -- -0.54054 -0.53704 -0.52792 -0.52290 -0.51330 Alpha occ. eigenvalues -- -0.51032 -0.50757 -0.50381 -0.50111 -0.49324 Alpha occ. eigenvalues -- -0.48411 -0.47546 -0.47159 -0.46840 -0.46062 Alpha occ. eigenvalues -- -0.44888 -0.44779 -0.43933 -0.43386 -0.43113 Alpha occ. eigenvalues -- -0.42927 -0.42786 -0.42197 -0.41972 -0.41268 Alpha occ. eigenvalues -- -0.40162 -0.39690 -0.37348 -0.36567 -0.35768 Alpha occ. eigenvalues -- -0.35415 -0.34222 -0.34100 -0.33257 -0.32579 Alpha occ. eigenvalues -- -0.31909 -0.30473 -0.27954 Alpha virt. eigenvalues -- -0.03320 0.00438 0.01553 0.01914 0.02822 Alpha virt. eigenvalues -- 0.03933 0.04840 0.07893 0.07990 0.08831 Alpha virt. eigenvalues -- 0.12185 0.12707 0.13506 0.14419 0.15102 Alpha virt. eigenvalues -- 0.15800 0.16205 0.17022 0.17676 0.18407 Alpha virt. eigenvalues -- 0.18720 0.19094 0.19190 0.19718 0.20449 Alpha virt. eigenvalues -- 0.21083 0.21141 0.21420 0.22388 0.22899 Alpha virt. eigenvalues -- 0.23016 0.23467 0.24439 0.24656 0.25097 Alpha virt. eigenvalues -- 0.25577 0.26038 0.26356 0.27335 0.28856 Alpha virt. eigenvalues -- 0.29327 0.29493 0.29898 0.31010 0.31455 Alpha virt. eigenvalues -- 0.32867 0.33529 0.33906 0.34550 0.36211 Alpha virt. eigenvalues -- 0.36794 0.37162 0.38337 0.39403 0.40897 Alpha virt. eigenvalues -- 0.41652 0.42049 0.42870 0.44314 0.44650 Alpha virt. eigenvalues -- 0.47635 0.47850 0.48631 0.49668 0.52495 Alpha virt. eigenvalues -- 0.52864 0.54099 0.54168 0.54961 0.55853 Alpha virt. eigenvalues -- 0.56035 0.56258 0.56819 0.57250 0.58002 Alpha virt. eigenvalues -- 0.58340 0.59018 0.59210 0.59381 0.60362 Alpha virt. eigenvalues -- 0.60554 0.61495 0.61928 0.62470 0.62563 Alpha virt. eigenvalues -- 0.62881 0.63180 0.63715 0.63911 0.64440 Alpha virt. eigenvalues -- 0.65526 0.65657 0.66330 0.66559 0.67522 Alpha virt. eigenvalues -- 0.67911 0.69333 0.69778 0.70005 0.70269 Alpha virt. eigenvalues -- 0.70553 0.70881 0.71208 0.71577 0.72535 Alpha virt. eigenvalues -- 0.73209 0.74667 0.75322 0.76282 0.77076 Alpha virt. eigenvalues -- 0.77375 0.78074 0.78900 0.79730 0.80541 Alpha virt. eigenvalues -- 0.81092 0.81944 0.82711 0.83044 0.83318 Alpha virt. eigenvalues -- 0.83522 0.84066 0.84300 0.85074 0.85565 Alpha virt. eigenvalues -- 0.86425 0.87030 0.87483 0.87934 0.88254 Alpha virt. eigenvalues -- 0.88791 0.89054 0.89242 0.90220 0.90794 Alpha virt. eigenvalues -- 0.91386 0.91422 0.92357 0.92562 0.92832 Alpha virt. eigenvalues -- 0.93511 0.93874 0.94928 0.95129 0.95467 Alpha virt. eigenvalues -- 0.96605 0.97866 0.98044 0.99271 0.99849 Alpha virt. eigenvalues -- 1.00066 1.00914 1.02082 1.02637 1.03410 Alpha virt. eigenvalues -- 1.03885 1.04320 1.04992 1.05969 1.06684 Alpha virt. eigenvalues -- 1.08014 1.08660 1.09192 1.11049 1.12716 Alpha virt. eigenvalues -- 1.14278 1.15356 1.16467 1.17250 1.18492 Alpha virt. eigenvalues -- 1.19096 1.19829 1.20770 1.21142 1.21799 Alpha virt. eigenvalues -- 1.23038 1.24074 1.25483 1.27057 1.27337 Alpha virt. eigenvalues -- 1.27904 1.28718 1.29047 1.30052 1.31456 Alpha virt. eigenvalues -- 1.31970 1.32745 1.34368 1.35491 1.36638 Alpha virt. eigenvalues -- 1.36989 1.37819 1.39075 1.39757 1.41121 Alpha virt. eigenvalues -- 1.41658 1.42052 1.42275 1.43050 1.43373 Alpha virt. eigenvalues -- 1.43680 1.43781 1.44313 1.45023 1.45813 Alpha virt. eigenvalues -- 1.47919 1.48289 1.48766 1.49242 1.49365 Alpha virt. eigenvalues -- 1.50235 1.51656 1.52588 1.54043 1.54510 Alpha virt. eigenvalues -- 1.55746 1.56586 1.57225 1.57833 1.58620 Alpha virt. eigenvalues -- 1.60975 1.63386 1.65807 1.65890 1.67141 Alpha virt. eigenvalues -- 1.68189 1.70319 1.71430 1.72345 1.74161 Alpha virt. eigenvalues -- 1.76239 1.76960 1.78732 1.79044 1.79825 Alpha virt. eigenvalues -- 1.80796 1.80882 1.81919 1.82523 1.83803 Alpha virt. eigenvalues -- 1.84397 1.84867 1.85554 1.85875 1.86203 Alpha virt. eigenvalues -- 1.87410 1.87594 1.89073 1.89812 1.90473 Alpha virt. eigenvalues -- 1.91067 1.91574 1.92929 1.94528 1.95904 Alpha virt. eigenvalues -- 1.96134 1.96987 1.97039 1.97461 1.97644 Alpha virt. eigenvalues -- 1.98155 1.98406 1.99883 2.00273 2.00998 Alpha virt. eigenvalues -- 2.01220 2.01470 2.02775 2.03200 2.04219 Alpha virt. eigenvalues -- 2.05008 2.05465 2.05726 2.07961 2.09025 Alpha virt. eigenvalues -- 2.09426 2.09836 2.10419 2.10878 2.11694 Alpha virt. eigenvalues -- 2.13027 2.13592 2.14172 2.14455 2.15671 Alpha virt. eigenvalues -- 2.16452 2.16776 2.18906 2.19599 2.20128 Alpha virt. eigenvalues -- 2.21966 2.22368 2.24660 2.25157 2.26192 Alpha virt. eigenvalues -- 2.27150 2.28024 2.28267 2.29015 2.29557 Alpha virt. eigenvalues -- 2.30521 2.30678 2.31242 2.32172 2.32282 Alpha virt. eigenvalues -- 2.33200 2.34483 2.34567 2.36197 2.36474 Alpha virt. eigenvalues -- 2.38270 2.38624 2.38757 2.40379 2.40868 Alpha virt. eigenvalues -- 2.41988 2.42334 2.42904 2.43734 2.44349 Alpha virt. eigenvalues -- 2.44908 2.46642 2.47564 2.48178 2.49137 Alpha virt. eigenvalues -- 2.50198 2.51098 2.51783 2.52085 2.53261 Alpha virt. eigenvalues -- 2.53713 2.55138 2.55882 2.55966 2.57536 Alpha virt. eigenvalues -- 2.58801 2.59481 2.59993 2.60395 2.60625 Alpha virt. eigenvalues -- 2.60996 2.61477 2.62276 2.63635 2.64356 Alpha virt. eigenvalues -- 2.64831 2.66434 2.66812 2.67664 2.68038 Alpha virt. eigenvalues -- 2.68600 2.70317 2.70919 2.71003 2.71556 Alpha virt. eigenvalues -- 2.73943 2.74803 2.76445 2.77071 2.78195 Alpha virt. eigenvalues -- 2.78444 2.79728 2.81084 2.81793 2.84301 Alpha virt. eigenvalues -- 2.84789 2.85817 2.86090 2.87870 2.89685 Alpha virt. eigenvalues -- 2.90496 2.92246 2.92586 2.94282 2.96387 Alpha virt. eigenvalues -- 2.98489 2.99076 3.02731 3.05649 3.05844 Alpha virt. eigenvalues -- 3.06361 3.08420 3.10790 3.11695 3.13380 Alpha virt. eigenvalues -- 3.16207 3.18194 3.19757 3.20183 3.20246 Alpha virt. eigenvalues -- 3.22358 3.24100 3.26300 3.29595 3.30576 Alpha virt. eigenvalues -- 3.35291 3.35777 3.37467 3.39304 3.45228 Alpha virt. eigenvalues -- 3.45574 3.46279 3.47155 3.49835 3.51087 Alpha virt. eigenvalues -- 3.51779 3.55684 3.57541 3.77608 3.81968 Alpha virt. eigenvalues -- 3.82823 4.01042 4.04245 4.06837 4.09939 Alpha virt. eigenvalues -- 4.10259 4.11749 4.15193 4.16726 4.17159 Alpha virt. eigenvalues -- 4.18669 4.20115 4.24988 4.29540 4.33649 Alpha virt. eigenvalues -- 4.37856 4.38344 4.43100 4.43685 4.45172 Alpha virt. eigenvalues -- 4.45854 4.50240 4.53642 4.61909 4.64878 Alpha virt. eigenvalues -- 4.65365 4.77597 4.87921 4.91640 5.33574 Alpha virt. eigenvalues -- 5.75913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325442 -0.000084 -0.000000 0.000073 0.000110 -0.089366 2 F -0.000084 9.118885 -0.000001 0.000016 -0.001607 -0.000001 3 F -0.000000 -0.000001 9.093812 0.000000 -0.000000 -0.000000 4 O 0.000073 0.000016 0.000000 8.250500 -0.004329 0.002849 5 N 0.000110 -0.001607 -0.000000 -0.004329 6.798970 0.000012 6 N -0.089366 -0.000001 -0.000000 0.002849 0.000012 6.896476 7 N -0.000002 -0.000007 -0.000000 -0.013044 0.260646 0.000002 8 N 0.000000 0.000027 -0.000000 -0.000009 -0.083880 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003875 0.001170 0.000000 0.226727 -0.044314 -0.003443 11 C -0.061814 -0.005260 -0.000000 -0.066758 0.003855 -0.065534 12 C 0.003598 -0.001124 -0.000000 -0.049161 0.232579 -0.003476 13 C -0.000245 -0.061092 0.000033 -0.061452 -0.015584 0.000019 14 C 0.003384 0.000086 -0.000000 -0.003687 -0.000094 -0.006477 15 C 0.317226 -0.000028 0.000000 -0.002862 0.000467 0.457142 16 C -0.000061 0.268986 0.003205 0.003064 0.000573 -0.000001 17 C 0.000004 0.002866 0.003129 -0.007389 0.000284 0.000003 18 C -0.083819 -0.000000 -0.000000 0.000314 -0.000005 0.437268 19 C -0.000001 -0.039699 -0.039412 -0.000048 0.000040 0.000000 20 C -0.000000 -0.000013 -0.042465 0.000901 0.000017 0.000000 21 C -0.000003 0.000792 0.000000 -0.000177 0.383825 -0.000000 22 C 0.323080 0.000000 0.000000 -0.000013 -0.000001 -0.118070 23 C -0.000000 0.002399 0.286643 -0.000016 0.000018 0.000000 24 C 0.003836 0.000000 -0.000000 0.000021 -0.000000 -0.070915 25 C 0.000000 -0.000002 0.000000 0.000165 -0.119681 -0.000000 26 C 0.000229 0.000000 0.000000 0.000000 0.000000 0.004826 27 C 0.000106 -0.000000 0.000000 -0.000100 0.000000 -0.009052 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000755 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 -0.001053 0.010226 0.000000 0.003157 0.000008 0.003796 33 H -0.002182 0.000200 0.000000 -0.000488 -0.037165 0.001631 34 H 0.002028 0.008644 0.000000 0.003536 -0.032675 0.000211 35 H 0.000222 -0.000001 -0.000000 0.006782 -0.000002 0.007564 36 H -0.000159 0.000005 0.000000 -0.000445 -0.000001 0.000284 37 H 0.000808 0.000000 0.000000 0.000224 0.000001 -0.000326 38 H 0.000006 0.000002 0.000000 0.293309 -0.006336 -0.000006 39 H -0.000000 -0.000020 -0.000021 0.016752 0.000033 -0.000000 40 H 0.000000 -0.000778 -0.001736 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001118 0.000003 -0.000001 0.000000 42 H -0.000000 0.001748 -0.000000 -0.000000 -0.042808 -0.000000 43 H -0.028899 0.000000 -0.000000 -0.000000 0.000000 0.003886 44 H 0.000000 -0.000000 0.000000 0.000003 0.004948 0.000000 45 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000014 46 H 0.000102 -0.000000 -0.000000 0.000428 -0.000000 0.014519 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 -0.003875 -0.061814 0.003598 2 F -0.000007 0.000027 0.000000 0.001170 -0.005260 -0.001124 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.013044 -0.000009 -0.000000 0.226727 -0.066758 -0.049161 5 N 0.260646 -0.083880 0.000000 -0.044314 0.003855 0.232579 6 N 0.000002 0.000000 -0.000000 -0.003443 -0.065534 -0.003476 7 N 6.846330 -0.068383 -0.000000 -0.000318 0.000075 -0.058791 8 N -0.068383 6.761951 0.000000 -0.000121 0.000000 0.005364 9 N -0.000000 0.000000 6.714316 -0.000000 0.000000 0.000000 10 C -0.000318 -0.000121 -0.000000 4.936211 0.355404 0.340605 11 C 0.000075 0.000000 0.000000 0.355404 5.123757 -0.054563 12 C -0.058791 0.005364 0.000000 0.340605 -0.054563 5.028753 13 C -0.000996 -0.000783 -0.000000 0.284603 -0.070848 -0.071500 14 C -0.000001 -0.000000 -0.000000 -0.045633 0.358005 0.005438 15 C -0.000019 0.000000 0.000000 -0.044534 0.319739 -0.008522 16 C 0.000078 -0.000327 0.000000 -0.047738 0.001044 -0.005321 17 C 0.000781 -0.000119 -0.000000 -0.042174 -0.004191 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-0.000000 -0.000000 0.000000 0.000170 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 0.000001 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 -0.000092 -0.000000 -0.000000 0.000000 0.000000 43 H 0.465603 -0.000000 0.001534 -0.000008 -0.000000 0.000000 44 H -0.000000 0.496832 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001534 -0.000000 0.537535 -0.000126 -0.003968 0.000015 46 H -0.000008 -0.000000 -0.000126 0.521203 0.000014 -0.003968 47 H -0.000000 -0.000000 -0.003968 0.000014 0.517266 -0.000128 48 H 0.000000 0.000000 0.000015 -0.003968 -0.000128 0.518859 Mulliken charges: 1 1 S 0.291299 2 F -0.306335 3 F -0.302069 4 O -0.598847 5 N -0.297904 6 N -0.464459 7 N -0.328116 8 N -0.516017 9 N -0.514872 10 C 0.233878 11 C -0.126375 12 C -0.088824 13 C 0.001389 14 C -0.347441 15 C 0.039618 16 C 0.315346 17 C -0.148762 18 C 0.238676 19 C -0.221978 20 C -0.178578 21 C 0.272399 22 C -0.380750 23 C 0.350272 24 C 0.063112 25 C 0.213175 26 C -0.153489 27 C -0.145644 28 C -0.113411 29 C -0.108304 30 C 0.042387 31 C 0.258915 32 H 0.145653 33 H 0.185522 34 H 0.172110 35 H 0.153825 36 H 0.131952 37 H 0.137059 38 H 0.360277 39 H 0.162055 40 H 0.178324 41 H 0.164134 42 H 0.197420 43 H 0.199842 44 H 0.173384 45 H 0.154017 46 H 0.165544 47 H 0.170783 48 H 0.169809 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291299 2 F -0.306335 3 F -0.302069 4 O -0.238570 5 N -0.297904 6 N -0.464459 7 N -0.328116 8 N -0.516017 9 N -0.514872 10 C 0.233878 11 C 0.019278 12 C 0.268808 13 C 0.001389 14 C 0.075396 15 C 0.039618 16 C 0.315346 17 C 0.013292 18 C 0.238676 19 C -0.043654 20 C -0.014444 21 C 0.469819 22 C -0.180908 23 C 0.350272 24 C 0.063112 25 C 0.386559 26 C 0.000528 27 C 0.019900 28 C 0.057372 29 C 0.061505 30 C 0.042387 31 C 0.258915 Electronic spatial extent (au): = 17288.2338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6608 Y= -3.1280 Z= 5.0332 Tot= 7.5393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.5844 YY= -190.6114 ZZ= -166.3850 XY= -2.6986 XZ= 26.5004 YZ= -6.4548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0575 YY= 11.9155 ZZ= 36.1420 XY= -2.6986 XZ= 26.5004 YZ= -6.4548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -570.6598 YYY= 16.7502 ZZZ= -39.4990 XYY= 11.7623 XXY= -134.8773 XXZ= 219.7642 XZZ= -28.7492 YZZ= 13.2027 YYZ= -37.1914 XYZ= 22.5287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25484.8122 YYYY= -2710.5114 ZZZZ= -1979.4049 XXXY= -426.0520 XXXZ= 1692.1440 YYYX= 447.9604 YYYZ= 32.9770 ZZZX= 83.7776 ZZZY= 122.5563 XXYY= -3839.5281 XXZZ= -3424.0742 YYZZ= -791.9754 XXYZ= 40.5685 YYXZ= 69.7903 ZZXY= 9.7108 N-N= 3.111018892251D+03 E-N=-1.042216531032D+04 KE= 1.782478319853D+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 0.000946714 0.000443329 -0.001262004 2 9 -0.000279943 0.000047912 -0.001459717 3 9 -0.002221075 -0.000239143 -0.000604025 4 8 0.001113331 0.001159944 -0.001412588 5 7 -0.001995480 0.000882979 0.000737034 6 7 0.000969804 0.000355305 -0.001701096 7 7 -0.000957164 0.001153134 0.000417124 8 7 -0.000439955 0.001160703 -0.001085813 9 7 0.001109922 0.000338662 -0.000541772 10 6 -0.001089408 -0.000726240 0.001687179 11 6 -0.000448015 -0.000055129 0.000488392 12 6 0.000426139 -0.001250206 0.000771357 13 6 0.000250314 0.000134248 -0.000439552 14 6 -0.000194745 -0.000011011 0.000390061 15 6 -0.001713596 -0.000642869 0.002287583 16 6 0.000335478 -0.000317337 0.001770173 17 6 0.000586541 0.000024664 0.000165684 18 6 0.000171751 -0.000033479 0.000534103 19 6 -0.000775609 -0.000016766 0.000015253 20 6 -0.000960916 0.000077089 -0.000789485 21 6 0.001998331 -0.003998384 0.002427913 22 6 -0.000070798 -0.000156989 0.000077202 23 6 0.003276815 0.000283172 0.000982927 24 6 -0.000575399 0.000004844 0.000140993 25 6 0.000991296 0.001432723 -0.002714319 26 6 0.000386374 -0.000483014 0.001170334 27 6 0.000293911 0.000059484 -0.000172947 28 6 0.001260136 -0.000058965 0.000630899 29 6 -0.000089167 0.000622189 -0.001996799 30 6 -0.000530970 -0.000158919 0.000281440 31 6 -0.001791619 -0.000486680 0.000698281 32 1 0.000384289 -0.000031437 -0.000413631 33 1 -0.000301412 0.000317008 0.000361312 34 1 0.000198033 0.000282770 -0.000174140 35 1 -0.000169039 -0.000426021 -0.000357364 36 1 0.000136482 -0.000053473 -0.000074665 37 1 -0.000134507 0.000068432 0.000018572 38 1 -0.000480624 -0.000169058 -0.000516183 39 1 -0.000533742 0.000134347 -0.000351789 40 1 0.000063083 -0.000065329 0.000271401 41 1 0.000301267 0.000048711 -0.000243142 42 1 0.000248660 -0.000041045 0.000138792 43 1 -0.000013968 -0.000153474 0.000390116 44 1 0.000068725 0.000132329 -0.000295278 45 1 0.000244252 0.000259211 -0.000239114 46 1 0.000764636 0.000364220 -0.000412617 47 1 -0.000336320 -0.000185312 0.000447512 48 1 -0.000422816 -0.000027130 -0.000043597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003998384 RMS 0.000908312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482286 RMS 0.000576847 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=-4.44747785D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06004491 RMS(Int)= 0.00076016 Iteration 2 RMS(Cart)= 0.00148078 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30329 -0.00094 0.00000 -0.00301 -0.00301 3.30028 R2 3.24584 -0.00081 0.00000 -0.00279 -0.00279 3.24305 R3 2.55841 -0.00148 0.00000 -0.00272 -0.00272 2.55569 R4 2.52650 0.00231 0.00000 0.00399 0.00399 2.53049 R5 2.65348 0.00218 0.00000 0.00486 0.00486 2.65834 R6 1.83928 -0.00001 0.00000 -0.00002 -0.00002 1.83926 R7 2.54789 0.00158 0.00000 0.00252 0.00253 2.55042 R8 2.73803 0.00071 0.00000 0.00185 0.00185 2.73988 R9 2.53983 -0.00200 0.00000 -0.00368 -0.00368 2.53614 R10 2.44409 0.00238 0.00000 0.00364 0.00365 2.44774 R11 2.60690 0.00132 0.00000 0.00286 0.00286 2.60977 R12 2.49906 -0.00074 0.00000 -0.00126 -0.00126 2.49781 R13 2.49270 0.00348 0.00000 0.00581 0.00581 2.49851 R14 2.55913 0.00136 0.00000 0.00278 0.00278 2.56192 R15 2.18721 0.00128 0.00000 0.00099 0.00099 2.18820 R16 2.94120 0.00056 0.00000 0.00207 0.00207 2.94328 R17 2.92426 0.00049 0.00000 0.00177 0.00177 2.92603 R18 2.89462 0.00010 0.00000 0.00035 0.00035 2.89497 R19 2.89248 0.00025 0.00000 0.00084 0.00084 2.89333 R20 2.84689 0.00067 0.00000 0.00213 0.00213 2.84901 R21 2.07105 -0.00050 0.00000 -0.00148 -0.00148 2.06957 R22 2.06569 -0.00018 0.00000 -0.00053 -0.00053 2.06516 R23 2.06027 -0.00032 0.00000 -0.00092 -0.00092 2.05935 R24 2.63178 0.00035 0.00000 0.00075 0.00075 2.63253 R25 2.63662 0.00059 0.00000 0.00129 0.00129 2.63791 R26 2.06042 -0.00003 0.00000 -0.00010 -0.00010 2.06032 R27 2.06456 -0.00009 0.00000 -0.00025 -0.00025 2.06431 R28 2.06381 -0.00010 0.00000 -0.00029 -0.00029 2.06352 R29 2.61442 0.00014 0.00000 0.00028 0.00028 2.61470 R30 2.62935 0.00024 0.00000 0.00052 0.00052 2.62988 R31 2.04808 -0.00008 0.00000 -0.00023 -0.00023 2.04785 R32 2.58513 0.00005 0.00000 -0.00002 -0.00002 2.58511 R33 2.78691 0.00035 0.00000 0.00099 0.00099 2.78790 R34 2.62094 0.00012 0.00000 0.00022 0.00022 2.62116 R35 2.04561 0.00017 0.00000 0.00047 0.00047 2.04608 R36 2.61853 0.00016 0.00000 0.00033 0.00033 2.61886 R37 2.04685 0.00014 0.00000 0.00038 0.00038 2.04723 R38 2.04324 0.00005 0.00000 0.00013 0.00013 2.04337 R39 2.04011 0.00029 0.00000 0.00081 0.00081 2.04092 R40 2.64547 0.00103 0.00000 0.00227 0.00227 2.64774 R41 2.64551 0.00132 0.00000 0.00289 0.00289 2.64840 R42 2.04121 0.00030 0.00000 0.00082 0.00082 2.04203 R43 2.61856 -0.00013 0.00000 -0.00025 -0.00025 2.61831 R44 2.05061 -0.00032 0.00000 -0.00089 -0.00089 2.04972 R45 2.62062 -0.00035 0.00000 -0.00074 -0.00074 2.61989 R46 2.04858 -0.00042 0.00000 -0.00117 -0.00117 2.04740 R47 2.64437 0.00096 0.00000 0.00209 0.00209 2.64646 R48 2.04897 -0.00004 0.00000 -0.00011 -0.00011 2.04886 R49 2.64291 0.00061 0.00000 0.00132 0.00132 2.64423 R50 2.04915 0.00002 0.00000 0.00005 0.00005 2.04919 R51 2.71888 -0.00070 0.00000 -0.00176 -0.00176 2.71713 A1 1.55772 0.00097 0.00000 0.00287 0.00287 1.56058 A2 1.87792 0.00022 0.00000 0.00136 0.00136 1.87928 A3 2.09579 0.00017 0.00000 0.00123 0.00123 2.09702 A4 1.91088 0.00054 0.00000 0.00174 0.00173 1.91261 A5 2.26779 -0.00070 0.00000 -0.00228 -0.00228 2.26550 A6 1.95325 -0.00063 0.00000 -0.00126 -0.00126 1.95200 A7 1.79079 0.00146 0.00000 0.00494 0.00494 1.79572 A8 1.78947 0.00117 0.00000 0.00660 0.00659 1.79606 A9 1.87080 0.00050 0.00000 0.00508 0.00508 1.87588 A10 1.90134 0.00016 0.00000 0.00231 0.00231 1.90365 A11 1.93087 -0.00046 0.00000 -0.00390 -0.00390 1.92697 A12 1.92184 -0.00040 0.00000 -0.00167 -0.00167 1.92017 A13 1.90810 -0.00003 0.00000 -0.00140 -0.00140 1.90670 A14 1.93002 0.00024 0.00000 -0.00029 -0.00029 1.92973 A15 1.93651 0.00022 0.00000 0.00368 0.00365 1.94017 A16 1.94559 0.00014 0.00000 0.00455 0.00452 1.95012 A17 1.85823 -0.00006 0.00000 -0.00229 -0.00228 1.85595 A18 1.91795 0.00010 0.00000 0.00343 0.00340 1.92135 A19 1.91905 -0.00036 0.00000 -0.00722 -0.00722 1.91183 A20 1.88491 -0.00007 0.00000 -0.00274 -0.00274 1.88217 A21 1.92958 -0.00013 0.00000 -0.00038 -0.00038 1.92920 A22 1.90141 -0.00031 0.00000 -0.00306 -0.00306 1.89835 A23 1.87968 0.00003 0.00000 -0.00055 -0.00055 1.87913 A24 1.88807 0.00049 0.00000 0.00450 0.00450 1.89257 A25 1.95202 0.00007 0.00000 0.00099 0.00099 1.95301 A26 1.91265 -0.00018 0.00000 -0.00170 -0.00171 1.91094 A27 2.13616 -0.00050 0.00000 -0.00206 -0.00206 2.13410 A28 2.11230 0.00043 0.00000 0.00164 0.00164 2.11394 A29 2.03472 0.00008 0.00000 0.00042 0.00042 2.03513 A30 1.90913 0.00086 0.00000 0.00606 0.00606 1.91520 A31 1.92950 0.00005 0.00000 -0.00015 -0.00015 1.92935 A32 1.92059 -0.00022 0.00000 -0.00165 -0.00165 1.91894 A33 1.90605 -0.00041 0.00000 -0.00200 -0.00200 1.90405 A34 1.90046 -0.00023 0.00000 -0.00056 -0.00056 1.89989 A35 1.89779 -0.00006 0.00000 -0.00178 -0.00178 1.89601 A36 1.98893 -0.00045 0.00000 -0.00124 -0.00125 1.98768 A37 2.11624 -0.00025 0.00000 -0.00126 -0.00127 2.11496 A38 2.17800 0.00071 0.00000 0.00256 0.00254 2.18054 A39 2.07505 -0.00016 0.00000 -0.00065 -0.00066 2.07440 A40 2.04774 0.00016 0.00000 0.00062 0.00062 2.04836 A41 2.16037 0.00000 0.00000 0.00005 0.00005 2.16042 A42 2.12715 -0.00001 0.00000 0.00013 0.00013 2.12728 A43 2.05639 0.00064 0.00000 0.00395 0.00394 2.06033 A44 2.09960 -0.00064 0.00000 -0.00404 -0.00404 2.09555 A45 2.00221 0.00012 0.00000 0.00057 0.00056 2.00277 A46 2.07172 0.00116 0.00000 0.00460 0.00460 2.07632 A47 2.20921 -0.00128 0.00000 -0.00512 -0.00512 2.20408 A48 2.04411 -0.00032 0.00000 -0.00148 -0.00148 2.04263 A49 2.11577 -0.00007 0.00000 -0.00072 -0.00072 2.11505 A50 2.12331 0.00040 0.00000 0.00220 0.00220 2.12551 A51 2.06947 -0.00042 0.00000 -0.00181 -0.00181 2.06766 A52 2.12704 -0.00016 0.00000 -0.00141 -0.00141 2.12564 A53 2.08667 0.00058 0.00000 0.00322 0.00322 2.08989 A54 1.92845 -0.00129 0.00000 -0.00531 -0.00532 1.92313 A55 2.13792 0.00043 0.00000 0.00133 0.00133 2.13926 A56 2.21681 0.00086 0.00000 0.00398 0.00398 2.22079 A57 1.92264 -0.00000 0.00000 -0.00090 -0.00090 1.92173 A58 2.11267 -0.00029 0.00000 -0.00139 -0.00139 2.11128 A59 2.24783 0.00030 0.00000 0.00229 0.00229 2.25012 A60 2.06835 -0.00023 0.00000 -0.00092 -0.00092 2.06743 A61 2.08429 -0.00044 0.00000 -0.00177 -0.00177 2.08252 A62 2.13055 0.00067 0.00000 0.00269 0.00269 2.13324 A63 2.12205 -0.00115 0.00000 -0.00465 -0.00464 2.11741 A64 2.08069 0.00111 0.00000 0.00440 0.00440 2.08509 A65 2.08044 0.00004 0.00000 0.00025 0.00025 2.08069 A66 2.00495 -0.00188 0.00000 -0.00783 -0.00783 1.99712 A67 2.12364 0.00078 0.00000 0.00295 0.00295 2.12659 A68 2.15458 0.00109 0.00000 0.00488 0.00488 2.15946 A69 2.10633 -0.00014 0.00000 -0.00047 -0.00047 2.10585 A70 2.09739 0.00034 0.00000 0.00190 0.00190 2.09929 A71 2.07937 -0.00019 0.00000 -0.00141 -0.00141 2.07796 A72 2.10296 0.00038 0.00000 0.00180 0.00180 2.10475 A73 2.07132 0.00067 0.00000 0.00445 0.00445 2.07576 A74 2.10891 -0.00105 0.00000 -0.00625 -0.00625 2.10267 A75 2.08902 -0.00048 0.00000 -0.00202 -0.00202 2.08700 A76 2.10603 -0.00036 0.00000 -0.00275 -0.00275 2.10328 A77 2.08812 0.00084 0.00000 0.00477 0.00477 2.09289 A78 2.09179 -0.00090 0.00000 -0.00403 -0.00403 2.08776 A79 2.10437 0.00001 0.00000 -0.00070 -0.00070 2.10367 A80 2.08703 0.00089 0.00000 0.00473 0.00473 2.09176 A81 2.09580 0.00110 0.00000 0.00449 0.00449 2.10029 A82 2.09188 -0.00032 0.00000 -0.00133 -0.00133 2.09054 A83 2.09550 -0.00078 0.00000 -0.00315 -0.00315 2.09235 A84 3.14033 0.00004 0.00000 0.00257 0.00257 3.14289 A85 3.14113 0.00002 0.00000 0.00105 0.00105 3.14218 D1 0.00683 -0.00006 0.00000 -0.00255 -0.00255 0.00427 D2 -3.12781 -0.00018 0.00000 -0.01094 -0.01092 -3.13873 D3 -0.00736 0.00008 0.00000 0.00412 0.00412 -0.00324 D4 3.12446 0.00008 0.00000 0.00387 0.00387 3.12832 D5 -2.86137 -0.00038 0.00000 -0.02590 -0.02591 -2.88728 D6 -0.78226 -0.00049 0.00000 -0.02375 -0.02374 -0.80601 D7 1.34280 -0.00038 0.00000 -0.02508 -0.02508 1.31773 D8 3.02981 -0.00007 0.00000 -0.00045 -0.00046 3.02935 D9 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0.00000 -0.00461 -0.00462 -3.13231 D28 -0.00737 0.00002 0.00000 0.00033 0.00033 -0.00704 D29 3.14015 0.00001 0.00000 0.00069 0.00069 3.14084 D30 -0.89314 -0.00019 0.00000 -0.04936 -0.04936 -0.94250 D31 1.25064 0.00020 0.00000 -0.03908 -0.03907 1.21157 D32 -2.98092 0.00015 0.00000 -0.04129 -0.04129 -3.02221 D33 -2.95899 -0.00045 0.00000 -0.05418 -0.05418 -3.01318 D34 -0.81522 -0.00006 0.00000 -0.04390 -0.04389 -0.85911 D35 1.23641 -0.00011 0.00000 -0.04612 -0.04612 1.19030 D36 1.20048 -0.00047 0.00000 -0.05185 -0.05186 1.14862 D37 -2.93893 -0.00008 0.00000 -0.04157 -0.04157 -2.98049 D38 -0.88729 -0.00012 0.00000 -0.04379 -0.04379 -0.93109 D39 1.29117 -0.00034 0.00000 -0.01353 -0.01353 1.27764 D40 -0.78948 -0.00019 0.00000 -0.01234 -0.01234 -0.80182 D41 -2.89751 -0.00034 0.00000 -0.01382 -0.01382 -2.91133 D42 -2.94503 0.00013 0.00000 -0.00697 -0.00697 -2.95201 D43 1.25750 0.00028 0.00000 -0.00578 -0.00578 1.25171 D44 -0.85053 0.00013 0.00000 -0.00726 -0.00727 -0.85780 D45 -0.83441 -0.00002 0.00000 -0.01001 -0.01000 -0.84442 D46 -2.91507 0.00013 0.00000 -0.00882 -0.00881 -2.92388 D47 1.26009 -0.00002 0.00000 -0.01030 -0.01030 1.24979 D48 -3.02744 -0.00011 0.00000 -0.05133 -0.05132 -3.07876 D49 0.12011 -0.00012 0.00000 -0.05235 -0.05235 0.06777 D50 1.19943 -0.00043 0.00000 -0.05437 -0.05437 1.14506 D51 -1.93620 -0.00044 0.00000 -0.05539 -0.05539 -1.99159 D52 -0.91933 -0.00006 0.00000 -0.05119 -0.05119 -0.97052 D53 2.22822 -0.00007 0.00000 -0.05221 -0.05221 2.17601 D54 1.11132 0.00019 0.00000 0.00764 0.00764 1.11896 D55 -0.98818 0.00011 0.00000 0.00633 0.00633 -0.98185 D56 -3.08478 0.00031 0.00000 0.00970 0.00970 -3.07508 D57 -1.04835 -0.00022 0.00000 -0.00311 -0.00311 -1.05147 D58 3.13533 -0.00030 0.00000 -0.00442 -0.00443 3.13090 D59 1.03873 -0.00011 0.00000 -0.00105 -0.00106 1.03767 D60 -3.12084 0.00002 0.00000 0.00257 0.00257 -3.11827 D61 1.06284 -0.00005 0.00000 0.00126 0.00126 1.06411 D62 -1.03376 0.00014 0.00000 0.00463 0.00463 -1.02913 D63 1.86394 -0.00009 0.00000 0.00273 0.00272 1.86666 D64 -1.26991 -0.00021 0.00000 -0.00658 -0.00659 -1.27651 D65 -2.26488 0.00037 0.00000 0.01303 0.01303 -2.25185 D66 0.88445 0.00025 0.00000 0.00371 0.00372 0.88817 D67 -0.17151 -0.00005 0.00000 0.00461 0.00461 -0.16690 D68 2.97782 -0.00017 0.00000 -0.00471 -0.00471 2.97311 D69 0.01006 -0.00009 0.00000 -0.00433 -0.00433 0.00574 D70 -3.13897 -0.00003 0.00000 -0.00168 -0.00168 -3.14065 D71 -3.13724 -0.00008 0.00000 -0.00334 -0.00334 -3.14058 D72 -0.00309 -0.00002 0.00000 -0.00069 -0.00070 -0.00378 D73 3.13624 0.00003 0.00000 0.00186 0.00187 3.13811 D74 0.00470 -0.00006 0.00000 -0.00254 -0.00255 0.00215 D75 0.00028 0.00002 0.00000 0.00091 0.00091 0.00118 D76 -3.13127 -0.00007 0.00000 -0.00350 -0.00351 -3.13477 D77 3.13748 0.00007 0.00000 0.00318 0.00318 3.14066 D78 -0.00179 0.00004 0.00000 0.00181 0.00181 0.00002 D79 0.00322 0.00001 0.00000 0.00057 0.00057 0.00380 D80 -3.13605 -0.00002 0.00000 -0.00080 -0.00079 -3.13684 D81 0.00218 -0.00002 0.00000 -0.00102 -0.00102 0.00117 D82 -3.14034 -0.00002 0.00000 -0.00076 -0.00076 -3.14110 D83 3.13348 0.00008 0.00000 0.00354 0.00353 3.13701 D84 -0.00904 0.00009 0.00000 0.00379 0.00378 -0.00526 D85 0.00682 -0.00008 0.00000 -0.00502 -0.00502 0.00180 D86 -3.12403 -0.00008 0.00000 -0.00472 -0.00471 -3.12874 D87 3.13692 0.00002 0.00000 0.00098 0.00097 3.13789 D88 0.00607 0.00002 0.00000 0.00128 0.00128 0.00735 D89 -2.95249 0.00005 0.00000 0.00299 0.00299 -2.94950 D90 0.19008 0.00005 0.00000 0.00304 0.00304 0.19311 D91 0.20101 -0.00005 0.00000 -0.00320 -0.00320 0.19780 D92 -2.93962 -0.00005 0.00000 -0.00315 -0.00315 -2.94277 D93 3.14007 0.00003 0.00000 0.00121 0.00121 3.14128 D94 -0.00053 -0.00002 0.00000 -0.00066 -0.00066 -0.00119 D95 -0.00386 0.00006 0.00000 0.00258 0.00258 -0.00127 D96 3.13873 0.00002 0.00000 0.00071 0.00071 3.13944 D97 3.14054 -0.00002 0.00000 -0.00100 -0.00100 3.13953 D98 -0.00206 0.00002 0.00000 0.00089 0.00088 -0.00117 D99 -0.00015 -0.00003 0.00000 -0.00125 -0.00125 -0.00140 D100 3.14044 0.00001 0.00000 0.00064 0.00064 3.14108 D101 -3.13107 -0.00003 0.00000 -0.00119 -0.00119 -3.13226 D102 0.02627 -0.00007 0.00000 -0.00338 -0.00338 0.02289 D103 0.00955 -0.00003 0.00000 -0.00124 -0.00123 0.00832 D104 -3.11629 -0.00007 0.00000 -0.00343 -0.00343 -3.11972 D105 3.13247 0.00003 0.00000 0.00159 0.00159 3.13407 D106 -0.00752 0.00006 0.00000 0.00275 0.00275 -0.00477 D107 -0.00817 0.00004 0.00000 0.00165 0.00165 -0.00653 D108 3.13502 0.00006 0.00000 0.00280 0.00280 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00002 -0.00002 -0.00446 D110 -3.13875 -0.00002 0.00000 -0.00072 -0.00072 -3.13948 D111 3.12156 0.00005 0.00000 0.00218 0.00218 3.12374 D112 -0.01275 0.00003 0.00000 0.00147 0.00147 -0.01127 D113 0.00174 -0.00002 0.00000 -0.00080 -0.00080 0.00093 D114 -3.13878 0.00000 0.00000 0.00020 0.00020 -3.13858 D115 -3.14149 -0.00004 0.00000 -0.00197 -0.00197 3.13972 D116 0.00118 -0.00002 0.00000 -0.00097 -0.00096 0.00021 D117 -0.00212 0.00002 0.00000 0.00087 0.00087 -0.00125 D118 -3.14006 0.00000 0.00000 0.00002 0.00002 -3.14004 D119 3.13226 0.00003 0.00000 0.00154 0.00154 3.13380 D120 -0.00568 0.00001 0.00000 0.00068 0.00069 -0.00499 D121 0.00347 -0.00001 0.00000 -0.00046 -0.00046 0.00300 D122 3.14140 0.00001 0.00000 0.00040 0.00040 -3.14139 D123 -3.13919 -0.00003 0.00000 -0.00146 -0.00146 -3.14065 D124 -0.00126 -0.00001 0.00000 -0.00060 -0.00060 -0.00186 Item Value Threshold Converged? Maximum Force 0.003482 0.000002 NO RMS Force 0.000577 0.000001 NO Maximum Displacement 0.297187 0.000006 NO RMS Displacement 0.060089 0.000004 NO Predicted change in Energy=-2.315744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766679 -1.539089 2.633463 2 9 0 -3.555734 -1.008475 1.721898 3 9 0 -6.919783 -1.017805 -1.530554 4 8 0 -0.780554 0.314331 -1.201849 5 7 0 -2.208513 2.016120 0.789649 6 7 0 1.565554 -1.035447 0.252731 7 7 0 -1.969359 2.760336 -0.310547 8 7 0 -3.824617 3.485624 0.737817 9 7 0 8.682421 0.772252 -1.764528 10 6 0 -1.508091 -0.172755 -0.100789 11 6 0 -0.871105 -1.531322 0.316823 12 6 0 -1.403126 0.842117 1.063910 13 6 0 -2.973217 -0.399404 -0.486673 14 6 0 -0.796306 -2.494968 -0.870613 15 6 0 0.498406 -1.344176 0.918799 16 6 0 -3.931068 -0.809691 0.437907 17 6 0 -3.411986 -0.207167 -1.797827 18 6 0 2.670910 -0.929171 1.073788 19 6 0 -5.261291 -1.024645 0.123647 20 6 0 -4.738088 -0.412337 -2.166752 21 6 0 -3.323291 2.453873 1.395282 22 6 0 2.425532 -1.167499 2.398310 23 6 0 -5.639011 -0.817679 -1.194848 24 6 0 3.972665 -0.574431 0.477056 25 6 0 -2.964172 3.630588 -0.299759 26 6 0 5.161784 -0.673914 1.211387 27 6 0 4.023744 -0.127556 -0.850279 28 6 0 6.375667 -0.326627 0.640747 29 6 0 5.233307 0.220488 -1.431557 30 6 0 6.412780 0.122996 -0.685042 31 6 0 7.670323 0.482723 -1.282177 32 1 0 -1.522698 -1.952417 1.089806 33 1 0 -0.358561 1.147646 1.163013 34 1 0 -1.748487 0.416844 2.005953 35 1 0 -0.129530 -2.089731 -1.632117 36 1 0 -1.786972 -2.644456 -1.305976 37 1 0 -0.410149 -3.462012 -0.541830 38 1 0 -1.014457 1.251782 -1.319235 39 1 0 -2.684784 0.105833 -2.537797 40 1 0 -5.971677 -1.339494 0.877665 41 1 0 -5.076862 -0.263115 -3.184893 42 1 0 -3.714902 1.997755 2.294068 43 1 0 3.111665 -1.136554 3.231786 44 1 0 -3.064054 4.391796 -1.060203 45 1 0 5.144750 -1.036996 2.233335 46 1 0 3.101910 -0.055739 -1.414995 47 1 0 7.294617 -0.406399 1.210555 48 1 0 5.271329 0.568785 -2.457780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449242 0.000000 3 F 8.757424 4.679248 0.000000 4 O 4.531965 4.242609 6.290689 0.000000 5 N 4.989081 3.439806 6.064991 2.983491 0.000000 6 N 2.561199 5.327923 8.670718 3.072771 4.883024 7 N 5.885418 4.566328 6.345822 2.861925 1.349623 8 N 7.065494 4.608431 5.916624 4.804760 2.184930 9 N 9.345779 12.849070 15.706298 9.490742 11.255375 10 C 3.810194 2.865913 5.660808 1.406732 2.464680 11 C 2.837114 3.074872 6.345313 2.391860 3.820546 12 C 3.583531 2.913993 6.373700 2.408281 1.449880 13 C 5.002095 2.363912 4.128861 2.414263 2.836992 14 C 3.954134 4.067581 6.333600 2.828803 5.010061 15 C 1.746434 4.146530 7.818911 2.980525 4.316906 16 C 5.236536 1.352414 3.584769 3.725314 3.328082 17 C 6.234708 3.612647 3.610153 2.748015 3.617511 18 C 2.535879 6.260785 9.938403 4.317108 5.706509 19 C 6.549828 2.337433 2.342440 4.860740 4.359961 20 C 7.390135 4.107912 2.351836 4.137773 4.586552 21 C 5.848478 3.485479 5.792048 4.217611 1.342069 22 C 1.716149 6.021491 10.138702 5.043406 5.847871 23 C 7.497284 3.589409 1.339076 4.988597 4.872059 24 C 3.982335 7.642958 11.084787 5.118760 6.709369 25 C 7.017735 5.094894 6.226498 4.071796 2.089100 26 C 4.699763 8.738860 12.393578 6.489354 7.857190 27 C 4.973666 8.052366 11.000731 4.837369 6.791593 28 C 6.074679 10.013318 13.489302 7.417377 8.899370 29 C 6.290569 9.418167 12.216413 6.018978 7.971119 30 C 6.756734 10.317212 13.407966 7.214412 8.949040 31 C 8.190254 11.716334 14.669167 8.452936 10.209563 32 H 2.791946 2.328906 6.071929 3.307658 4.038530 33 H 3.262963 3.896553 7.415802 2.542649 2.077492 34 H 3.247384 2.319129 6.427084 3.352223 2.061239 35 H 4.393355 4.915019 6.875091 2.527544 5.200494 36 H 4.823085 3.869493 5.389080 3.127001 5.127408 37 H 3.894232 4.586831 7.023323 3.851440 5.917507 38 H 5.156086 4.562382 6.329972 0.973296 2.541136 39 H 6.431197 4.488345 4.495811 2.335449 3.866256 40 H 6.966211 2.580520 2.608048 5.831575 5.042746 41 H 8.344360 5.190953 2.588967 4.766988 5.405490 42 H 5.719180 3.064331 5.830317 4.864745 2.129042 43 H 2.453362 6.837424 11.105131 6.075487 6.648886 44 H 7.968254 6.094650 6.659704 4.675485 3.130134 45 H 4.424896 8.715549 12.638045 6.981102 8.091738 46 H 4.903431 7.421053 10.068428 3.905881 6.111763 47 H 6.776550 10.879067 14.489192 8.458577 9.816071 48 H 7.117286 9.893154 12.328837 6.186065 8.281824 6 7 8 9 10 6 N 0.000000 7 N 5.217362 0.000000 8 N 7.051903 2.251020 0.000000 9 N 7.614914 10.932838 13.040326 0.000000 10 C 3.211932 2.976540 4.410588 10.368587 0.000000 11 C 2.487430 4.474157 5.836969 10.045314 1.557515 12 C 3.605041 2.426791 3.599734 10.474885 1.548388 13 C 4.642382 3.320046 4.161454 11.783870 1.531950 14 C 2.995077 5.413681 6.893851 10.065788 2.547928 15 C 1.295286 4.944509 6.484462 8.868913 2.537285 16 C 5.504372 4.141688 4.307088 12.901681 2.562557 17 C 5.446718 3.619288 4.498495 12.134045 2.550674 18 C 1.381029 6.087770 7.860990 6.862153 4.406341 19 C 6.828073 5.035019 4.773234 14.185244 3.855204 20 C 6.780713 4.601870 4.946216 13.478691 3.841678 21 C 6.114048 2.199296 1.322156 12.527943 3.525955 22 C 2.315277 6.486976 7.967003 7.761477 4.765333 23 C 7.351780 5.201012 5.054269 14.420674 4.321735 24 C 2.461105 6.859201 8.794864 5.387027 5.525751 25 C 6.526527 1.321783 1.355708 12.081340 4.077399 26 C 3.739332 8.059998 9.913699 4.831392 6.816172 27 C 2.843166 6.674467 8.784867 4.832058 5.582559 28 C 4.877517 8.948395 10.889834 3.509130 7.920050 29 C 4.226891 7.719189 9.869816 3.508803 6.882734 30 C 5.071194 8.795229 10.869042 2.595784 7.947893 31 C 6.475260 9.952641 12.051200 1.157943 9.277317 32 H 3.328487 4.936652 5.915659 10.941458 2.141244 33 H 3.049053 2.714189 4.202437 9.510561 2.159183 34 H 4.020672 3.302562 3.916107 11.097148 2.200859 35 H 2.745447 5.353006 7.096115 9.266011 2.814284 36 H 4.032109 5.498720 6.775468 11.022356 2.763975 37 H 3.228458 6.418897 7.846384 10.104395 3.495598 38 H 3.789321 2.050615 4.137452 9.718934 1.938450 39 H 5.211040 3.538201 4.842712 11.412949 2.720520 40 H 7.569203 5.851410 5.283103 15.039389 4.716169 41 H 7.519005 5.201893 5.568556 13.871095 4.717626 42 H 6.422662 3.226836 2.155854 13.102201 3.913626 43 H 3.357893 7.317833 8.700368 7.722695 5.777292 44 H 7.253415 2.102856 2.152320 12.311655 4.916973 45 H 4.090652 8.455862 10.155796 5.636613 7.103191 46 H 2.470127 5.904900 8.071717 5.652420 4.795095 47 H 5.842542 9.907735 11.790194 3.488027 8.902914 48 H 4.863456 7.863909 10.072538 3.486767 7.215665 11 12 13 14 15 11 C 0.000000 12 C 2.544484 0.000000 13 C 2.519071 2.531969 0.000000 14 C 1.531082 3.904708 3.045938 0.000000 15 C 1.507634 2.901165 3.862656 2.490501 0.000000 16 C 3.146233 3.083965 1.393077 3.791980 4.487445 17 C 3.561068 3.650487 1.395921 3.596601 4.895305 18 C 3.671710 4.442447 5.879785 4.272471 2.217212 19 C 4.423547 4.387975 2.449224 4.804840 5.823098 20 C 4.730098 4.809657 2.436720 4.642733 6.148969 21 C 4.801882 2.528754 3.435913 6.000913 5.409027 22 C 3.915708 4.525240 6.169245 4.777894 2.435977 23 C 5.052461 5.079334 2.789789 5.135194 6.512495 24 C 4.939982 5.590182 7.014605 5.314862 3.585822 25 C 5.604143 3.474483 4.034334 6.522879 6.182444 26 C 6.158827 6.739299 8.314867 6.568851 4.720377 27 C 5.224197 5.835692 7.011674 5.370096 4.127688 28 C 7.353362 7.877478 9.416900 7.643502 5.971175 29 C 6.587072 7.117304 8.283967 6.636610 5.512861 30 C 7.536278 8.041415 9.402616 7.671968 6.301169 31 C 8.920156 9.378740 10.709618 8.984422 7.721286 32 H 1.095170 2.797211 2.645968 2.159919 2.117560 33 H 2.855802 1.092834 3.457059 4.194746 2.646357 34 H 2.723657 1.089760 2.894721 4.202372 3.054770 35 H 2.158732 4.181668 3.500830 1.090274 2.730811 36 H 2.170566 4.233189 2.668088 1.092385 3.444315 37 H 2.162713 4.699993 3.993987 1.091966 2.728395 38 H 3.231548 2.449136 2.693754 3.779813 3.746538 39 H 3.757468 3.893206 2.132034 3.620775 4.917650 40 H 5.134897 5.066139 3.425777 5.583552 6.470215 41 H 5.617718 5.724526 3.424075 5.353523 7.006610 42 H 4.944801 2.862358 3.745528 6.222376 5.550840 43 H 4.951294 5.384994 7.169108 5.826423 3.496017 44 H 6.464406 4.457663 4.826259 7.253009 7.036259 45 H 6.333079 6.911823 8.585240 6.859761 4.838479 46 H 4.578361 5.219815 6.155246 4.630581 3.726245 47 H 8.291154 8.788119 10.407164 8.611413 6.866807 48 H 7.059630 7.551514 8.532010 6.980106 6.151545 16 17 18 19 20 16 C 0.000000 17 C 2.372970 0.000000 18 C 6.633607 6.765286 0.000000 19 C 1.383639 2.789311 7.989474 0.000000 20 C 2.755616 1.391670 8.103177 2.427877 0.000000 21 C 3.454970 4.157517 6.890486 4.180071 4.785906 22 C 6.661649 7.253028 1.367980 8.017589 8.528043 23 C 2.362842 2.386618 8.614751 1.387060 1.385843 24 C 7.907330 7.735829 1.475294 9.251677 9.104571 25 C 4.603816 4.144045 7.377818 5.208380 4.793504 26 C 9.126701 9.098503 2.507697 10.485546 10.463638 27 C 8.087259 7.496283 2.484910 9.378974 8.864756 28 C 10.320043 10.087570 3.778334 11.669337 11.463200 29 C 9.409672 8.663610 3.763555 10.682022 10.018468 30 C 10.446344 9.893095 4.266395 11.758188 11.261612 31 C 11.799207 11.115729 5.704221 13.094851 12.472060 32 H 2.744274 3.867005 4.316670 3.971310 4.828639 33 H 4.137603 4.463799 3.674074 5.462224 5.718491 34 H 2.954119 4.198257 4.712935 4.238013 5.199685 35 H 4.513889 3.787615 4.063408 5.527394 4.933386 36 H 3.317324 2.970347 5.336496 4.091272 3.798997 37 H 4.515702 4.602453 4.303304 5.469662 5.538227 38 H 3.980431 2.847056 4.905614 5.029872 4.165693 39 H 3.353539 1.083674 6.542037 3.872939 2.149938 40 H 2.153639 3.872006 8.654544 1.082738 3.413186 41 H 3.838785 2.167693 8.866113 3.400056 1.083350 42 H 3.372508 4.658008 7.129837 4.029509 5.172462 43 H 7.583712 8.289679 2.212290 8.931934 9.554440 44 H 5.481926 4.670718 8.109033 5.963822 5.206393 45 H 9.254496 9.495083 2.734238 10.617750 10.836118 46 H 7.311940 6.526893 2.672580 8.558582 7.884026 47 H 11.259469 11.123013 4.655176 12.618020 12.497689 48 H 9.745220 8.742860 4.634439 10.960787 10.061597 21 22 23 24 25 21 C 0.000000 22 C 6.867995 0.000000 23 C 4.772252 8.835723 0.000000 24 C 7.952656 2.537039 9.759034 0.000000 25 C 2.094466 7.703903 5.267165 8.148947 0.000000 26 C 9.045074 3.023159 11.066518 1.401122 9.318985 27 C 8.104643 3.766841 9.693494 1.401472 7.953470 28 C 10.117821 4.404505 12.164006 2.421286 10.187085 29 C 9.284093 4.947523 10.924336 2.421553 8.950330 30 C 10.225058 5.202940 12.099192 2.791244 10.018926 31 C 11.485372 6.616423 13.372997 4.229084 11.134033 32 H 4.769785 4.232823 4.842655 5.698536 5.931162 33 H 3.248046 3.825836 6.107796 4.711220 3.885089 34 H 2.646208 4.481798 5.187037 6.004309 4.137917 35 H 6.325314 4.860370 5.671306 4.855177 6.521689 36 H 5.970765 5.800718 4.264701 6.374764 6.463316 37 H 6.872881 4.685115 5.895756 5.346523 7.542322 38 H 3.760895 5.613072 5.068001 5.606523 3.240284 39 H 4.624943 7.218161 3.373996 7.339872 4.184588 40 H 4.655267 8.535517 2.162930 9.981770 5.927320 41 H 5.606696 9.395529 2.140989 9.767329 5.286623 42 H 1.081305 6.909025 4.878667 8.307608 3.155579 43 H 7.594246 1.080008 9.811784 2.940380 8.491952 44 H 3.138814 8.544157 5.812672 8.748828 1.080596 45 H 9.197620 2.727342 11.317687 2.161542 9.693169 46 H 7.448423 4.029242 8.776828 2.146419 7.185409 47 H 10.997966 5.069323 13.161833 3.406116 11.127492 48 H 9.605578 5.890234 11.070357 3.406866 9.047385 26 27 28 29 30 26 C 0.000000 27 C 2.417459 0.000000 28 C 1.385551 2.791833 0.000000 29 C 2.791097 1.386384 2.428737 0.000000 30 C 2.407593 2.407815 1.400449 1.399266 0.000000 31 C 3.721349 3.722434 2.455365 2.455632 1.437841 32 H 6.806736 6.152809 8.076448 7.531426 8.392213 33 H 5.813315 4.988394 6.913470 6.233811 7.093396 34 H 7.040805 6.463210 8.271543 7.784631 8.598493 35 H 6.171552 4.659515 7.112808 5.842718 6.971006 36 H 7.648880 6.348768 8.705788 7.583402 8.676420 37 H 6.472534 5.556360 7.568119 6.797132 7.708771 38 H 6.946820 5.244613 7.806846 6.333304 7.539245 39 H 8.731152 6.921454 9.611552 7.995816 9.284323 40 H 11.158329 10.215821 12.391083 11.546328 12.568042 41 H 11.150153 9.396266 12.074766 10.469367 11.764786 42 H 9.333037 8.619194 10.485982 9.854410 10.721929 43 H 2.915310 4.302698 4.245371 5.299970 5.274976 44 H 9.924009 8.408655 10.689485 9.294294 10.400662 45 H 1.084664 3.404763 2.134506 3.875634 3.386799 46 H 3.394570 1.083439 3.875170 2.149286 3.395090 47 H 2.149545 3.876004 1.084211 3.409214 2.156661 48 H 3.875447 2.150679 3.409134 1.084385 2.155049 31 32 33 34 35 31 C 0.000000 32 H 9.801420 0.000000 33 H 8.419266 3.312244 0.000000 34 H 9.976478 2.550236 1.782278 0.000000 35 H 8.220565 3.060824 4.283202 4.705263 0.000000 36 H 9.960935 2.507695 4.745134 4.510201 1.777977 37 H 9.022365 2.485735 4.915089 4.829893 1.775001 38 H 8.718844 4.040876 2.569552 3.506108 3.470836 39 H 10.437762 4.329705 4.493627 4.649629 3.488564 40 H 13.931602 4.496008 6.146085 4.710954 6.402542 41 H 12.909970 5.810239 6.569391 6.203653 5.497611 42 H 12.029472 4.675453 3.642389 2.539504 6.706517 43 H 6.616591 5.170205 4.641105 5.247550 5.922115 44 H 11.426153 6.873671 4.773562 5.189632 7.137836 45 H 4.587689 6.826456 6.017032 7.048550 6.623292 46 H 4.601954 5.590922 4.479857 5.954206 3.824457 47 H 2.673088 8.952642 7.809510 9.115269 8.126029 48 H 2.672943 8.068496 6.718697 8.320206 6.076076 36 37 38 39 40 36 H 0.000000 37 H 1.774249 0.000000 38 H 3.972105 4.815537 0.000000 39 H 3.144445 4.678394 2.363913 0.000000 40 H 4.897241 6.119693 6.009584 4.955605 0.000000 41 H 4.474873 6.244753 4.720034 2.505373 4.296937 42 H 6.182827 6.983750 4.572180 5.290315 4.270416 43 H 6.845560 5.661369 6.590965 8.272269 9.385636 44 H 7.155430 8.306276 3.758674 4.549352 6.712472 45 H 7.947290 6.666269 7.469611 9.239662 11.202869 46 H 5.533037 4.969876 4.320099 5.896831 9.446390 47 H 9.685922 8.471779 8.842518 10.672440 13.303234 48 H 7.840355 7.224775 6.424475 7.969972 11.881578 41 42 43 44 45 41 H 0.000000 42 H 6.081569 0.000000 43 H 10.439762 7.570021 0.000000 44 H 5.498536 4.172070 9.333988 0.000000 45 H 11.594715 9.365192 2.267212 10.378036 0.000000 46 H 8.370654 8.027634 4.770831 7.610883 4.294924 47 H 13.129889 11.320931 4.702722 11.639634 2.462857 48 H 10.407007 10.265202 6.320086 9.276165 4.959951 46 47 48 46 H 0.000000 47 H 4.959362 0.000000 48 H 2.486727 4.301321 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2862634 0.0618711 0.0598617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3105.7812218567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.007829 -0.006546 -0.009159 Rot= 1.000000 0.000861 0.000155 -0.000429 Ang= 0.11 deg. 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 3.22D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1355 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2132 1061. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88063021 A.U. after 11 cycles NFock= 11 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 0.000103624 -0.000093822 -0.000365219 2 9 -0.000221324 0.000749190 -0.000337407 3 9 -0.000688242 -0.000134849 -0.000181741 4 8 0.000720653 -0.000538156 0.000385398 5 7 -0.000141711 0.001071771 -0.000600220 6 7 0.000791612 0.000346315 -0.000488420 7 7 0.000646988 -0.000813629 -0.000547124 8 7 -0.001245162 0.001152153 0.000309036 9 7 0.000092970 0.000031736 0.000026359 10 6 -0.000302855 -0.000716804 0.000330905 11 6 -0.000159912 0.000487373 -0.000119529 12 6 0.000415176 -0.000589106 -0.000623014 13 6 -0.000144880 0.000320795 -0.000277737 14 6 0.000173951 0.000331698 0.000220087 15 6 -0.000378612 0.000225919 0.000595274 16 6 0.000329808 -0.000142536 0.000924972 17 6 0.000301119 0.000461515 0.000594947 18 6 -0.000267278 -0.000427715 -0.000474648 19 6 -0.000461737 -0.000080830 -0.000329254 20 6 -0.000524852 -0.000007005 -0.000103144 21 6 0.000505411 -0.000125191 -0.001298860 22 6 -0.000169369 0.000157691 0.000216915 23 6 0.001171839 0.000245620 0.000400952 24 6 -0.000300438 0.000145595 -0.000294055 25 6 -0.000068144 -0.001305040 0.001761066 26 6 -0.000169255 -0.000051768 0.000030351 27 6 -0.000169201 -0.000351607 0.000866590 28 6 0.000271864 0.000148560 -0.000321055 29 6 0.000342468 0.000163335 -0.000278498 30 6 -0.000122151 -0.000109333 0.000406684 31 6 -0.000025374 -0.000012347 -0.000189545 32 1 0.000349785 -0.000031563 -0.000344711 33 1 0.000004557 -0.000007079 0.000126786 34 1 -0.000440608 -0.000331419 0.000195263 35 1 0.000061014 -0.000031716 -0.000322109 36 1 0.000120652 -0.000054586 0.000027700 37 1 0.000115382 -0.000003700 -0.000046246 38 1 0.000032545 0.000090943 0.000298423 39 1 -0.000340647 -0.000324703 -0.000276382 40 1 0.000066664 -0.000018786 -0.000007645 41 1 0.000116278 -0.000005050 0.000047850 42 1 -0.000064188 0.000232205 -0.000033348 43 1 -0.000194819 0.000030069 0.000054150 44 1 -0.000027127 -0.000110292 0.000150404 45 1 0.000059198 0.000036512 -0.000071745 46 1 -0.000057928 0.000038641 -0.000127469 47 1 -0.000064876 -0.000007032 -0.000014338 48 1 -0.000042866 -0.000041970 0.000103351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761066 RMS 0.000428199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539514 RMS 0.000354226 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= -6.70D-05 DEPred=-2.32D-04 R= 2.89D-01 Trust test= 2.89D-01 RLast= 2.02D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00241 0.00360 0.00544 0.00682 Eigenvalues --- 0.01050 0.01100 0.01234 0.01394 0.01574 Eigenvalues --- 0.01576 0.01626 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 0.02363 0.02383 Eigenvalues --- 0.02483 0.02538 0.02567 0.03909 0.04457 Eigenvalues --- 0.04777 0.04997 0.05423 0.05636 0.05722 Eigenvalues --- 0.05760 0.06339 0.07025 0.09185 0.12540 Eigenvalues --- 0.14467 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 0.16777 Eigenvalues --- 0.16812 0.17623 0.18112 0.21700 0.22012 Eigenvalues --- 0.22372 0.22584 0.23321 0.23643 0.23797 Eigenvalues --- 0.23890 0.24273 0.24577 0.24646 0.24794 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26359 0.27458 0.29065 0.29269 Eigenvalues --- 0.29389 0.29984 0.31821 0.32883 0.34089 Eigenvalues --- 0.34454 0.34522 0.34569 0.34775 0.34874 Eigenvalues --- 0.35215 0.35366 0.35474 0.35483 0.35517 Eigenvalues --- 0.35548 0.35623 0.35698 0.35849 0.35996 Eigenvalues --- 0.36054 0.38273 0.39750 0.41861 0.42503 Eigenvalues --- 0.42915 0.43169 0.44660 0.45620 0.45808 Eigenvalues --- 0.46717 0.46801 0.47212 0.47369 0.47513 Eigenvalues --- 0.47696 0.48051 0.48209 0.49339 0.52148 Eigenvalues --- 0.52707 0.53670 0.55158 0.56623 0.58800 Eigenvalues --- 0.61207 0.65528 1.29326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.78712503D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40506 0.59494 Iteration 1 RMS(Cart)= 0.04218145 RMS(Int)= 0.00056576 Iteration 2 RMS(Cart)= 0.00097910 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30028 -0.00041 0.00179 -0.00372 -0.00193 3.29835 R2 3.24305 -0.00034 0.00166 -0.00336 -0.00170 3.24135 R3 2.55569 -0.00049 0.00162 -0.00320 -0.00158 2.55411 R4 2.53049 0.00072 -0.00237 0.00464 0.00227 2.53275 R5 2.65834 -0.00030 -0.00289 0.00435 0.00146 2.65980 R6 1.83926 0.00004 0.00001 0.00003 0.00004 1.83930 R7 2.55042 -0.00105 -0.00150 0.00135 -0.00016 2.55026 R8 2.73988 0.00036 -0.00110 0.00236 0.00126 2.74114 R9 2.53614 0.00009 0.00219 -0.00350 -0.00131 2.53484 R10 2.44774 0.00055 -0.00217 0.00405 0.00188 2.44962 R11 2.60977 -0.00039 -0.00170 0.00233 0.00063 2.61040 R12 2.49781 0.00037 0.00075 -0.00087 -0.00013 2.49768 R13 2.49851 -0.00031 -0.00346 0.00537 0.00192 2.50043 R14 2.56192 -0.00035 -0.00166 0.00233 0.00067 2.56259 R15 2.18820 0.00008 -0.00059 0.00100 0.00041 2.18861 R16 2.94328 -0.00089 -0.00123 0.00006 -0.00117 2.94211 R17 2.92603 -0.00101 -0.00105 -0.00043 -0.00148 2.92455 R18 2.89497 0.00011 -0.00021 0.00056 0.00035 2.89532 R19 2.89333 -0.00004 -0.00050 0.00074 0.00024 2.89356 R20 2.84901 -0.00036 -0.00126 0.00140 0.00013 2.84915 R21 2.06957 -0.00044 0.00088 -0.00221 -0.00133 2.06824 R22 2.06516 0.00001 0.00032 -0.00049 -0.00018 2.06498 R23 2.05935 0.00044 0.00055 -0.00016 0.00039 2.05974 R24 2.63253 0.00022 -0.00045 0.00103 0.00059 2.63312 R25 2.63791 -0.00010 -0.00077 0.00115 0.00039 2.63830 R26 2.06032 0.00025 0.00006 0.00033 0.00039 2.06071 R27 2.06431 -0.00011 0.00015 -0.00044 -0.00029 2.06402 R28 2.06352 0.00003 0.00018 -0.00023 -0.00006 2.06346 R29 2.61470 0.00017 -0.00017 0.00049 0.00032 2.61502 R30 2.62988 0.00018 -0.00031 0.00074 0.00042 2.63030 R31 2.04785 -0.00013 0.00014 -0.00045 -0.00031 2.04754 R32 2.58511 0.00026 0.00001 0.00027 0.00028 2.58539 R33 2.78790 -0.00023 -0.00059 0.00058 -0.00001 2.78789 R34 2.62116 -0.00033 -0.00013 -0.00021 -0.00034 2.62082 R35 2.04608 -0.00004 -0.00028 0.00039 0.00011 2.04619 R36 2.61886 -0.00022 -0.00020 0.00003 -0.00017 2.61869 R37 2.04723 -0.00008 -0.00023 0.00024 0.00001 2.04724 R38 2.04337 -0.00011 -0.00008 -0.00005 -0.00013 2.04324 R39 2.04092 -0.00008 -0.00048 0.00066 0.00018 2.04110 R40 2.64774 0.00006 -0.00135 0.00229 0.00094 2.64867 R41 2.64840 -0.00058 -0.00172 0.00206 0.00034 2.64874 R42 2.04203 -0.00018 -0.00049 0.00051 0.00002 2.04205 R43 2.61831 0.00024 0.00015 0.00007 0.00021 2.61852 R44 2.04972 -0.00008 0.00053 -0.00101 -0.00047 2.04924 R45 2.61989 0.00030 0.00044 -0.00035 0.00009 2.61997 R46 2.04740 0.00012 0.00070 -0.00095 -0.00025 2.04715 R47 2.64646 -0.00029 -0.00125 0.00168 0.00043 2.64690 R48 2.04886 -0.00006 0.00006 -0.00021 -0.00014 2.04872 R49 2.64423 -0.00009 -0.00078 0.00118 0.00039 2.64462 R50 2.04919 -0.00011 -0.00003 -0.00015 -0.00017 2.04902 R51 2.71713 0.00013 0.00105 -0.00152 -0.00048 2.71665 A1 1.56058 -0.00006 -0.00171 0.00262 0.00091 1.56149 A2 1.87928 -0.00038 -0.00081 -0.00008 -0.00089 1.87839 A3 2.09702 0.00002 -0.00073 0.00116 0.00043 2.09745 A4 1.91261 0.00018 -0.00103 0.00188 0.00085 1.91346 A5 2.26550 -0.00022 0.00136 -0.00285 -0.00149 2.26401 A6 1.95200 -0.00042 0.00075 -0.00214 -0.00140 1.95060 A7 1.79572 -0.00100 -0.00294 0.00230 -0.00063 1.79509 A8 1.79606 -0.00153 -0.00392 0.00260 -0.00132 1.79474 A9 1.87588 -0.00120 -0.00302 0.00051 -0.00253 1.87336 A10 1.90365 0.00040 -0.00138 0.00186 0.00049 1.90414 A11 1.92697 0.00078 0.00232 0.00080 0.00311 1.93009 A12 1.92017 0.00042 0.00100 -0.00142 -0.00041 1.91975 A13 1.90670 0.00116 0.00083 0.00421 0.00504 1.91174 A14 1.92973 -0.00154 0.00017 -0.00579 -0.00561 1.92412 A15 1.94017 0.00020 -0.00217 0.00375 0.00160 1.94176 A16 1.95012 -0.00042 -0.00269 0.00184 -0.00083 1.94929 A17 1.85595 0.00020 0.00136 0.00019 0.00154 1.85749 A18 1.92135 0.00000 -0.00202 0.00215 0.00015 1.92150 A19 1.91183 -0.00001 0.00429 -0.00559 -0.00130 1.91052 A20 1.88217 0.00004 0.00163 -0.00286 -0.00123 1.88094 A21 1.92920 -0.00061 0.00022 -0.00234 -0.00212 1.92709 A22 1.89835 0.00025 0.00182 -0.00137 0.00045 1.89880 A23 1.87913 0.00015 0.00033 -0.00139 -0.00107 1.87806 A24 1.89257 0.00025 -0.00268 0.00597 0.00329 1.89587 A25 1.95301 -0.00004 -0.00059 -0.00040 -0.00099 1.95202 A26 1.91094 0.00000 0.00102 -0.00059 0.00043 1.91137 A27 2.13410 -0.00098 0.00122 -0.00438 -0.00317 2.13092 A28 2.11394 0.00102 -0.00098 0.00400 0.00300 2.11694 A29 2.03513 -0.00003 -0.00025 0.00043 0.00017 2.03530 A30 1.91520 0.00027 -0.00361 0.00695 0.00334 1.91854 A31 1.92935 0.00004 0.00009 0.00000 0.00009 1.92944 A32 1.91894 -0.00001 0.00098 -0.00170 -0.00072 1.91822 A33 1.90405 -0.00015 0.00119 -0.00243 -0.00124 1.90281 A34 1.89989 -0.00013 0.00033 -0.00105 -0.00071 1.89918 A35 1.89601 -0.00003 0.00106 -0.00190 -0.00084 1.89518 A36 1.98768 0.00028 0.00074 -0.00050 0.00024 1.98792 A37 2.11496 -0.00038 0.00076 -0.00220 -0.00144 2.11353 A38 2.18054 0.00010 -0.00151 0.00269 0.00118 2.18172 A39 2.07440 -0.00007 0.00039 -0.00085 -0.00047 2.07393 A40 2.04836 0.00009 -0.00037 0.00077 0.00039 2.04874 A41 2.16042 -0.00002 -0.00003 0.00006 0.00002 2.16044 A42 2.12728 -0.00007 -0.00008 -0.00002 -0.00010 2.12719 A43 2.06033 0.00048 -0.00235 0.00557 0.00322 2.06355 A44 2.09555 -0.00042 0.00241 -0.00555 -0.00315 2.09240 A45 2.00277 0.00016 -0.00034 0.00090 0.00057 2.00334 A46 2.07632 -0.00022 -0.00274 0.00397 0.00124 2.07756 A47 2.20408 0.00006 0.00305 -0.00487 -0.00182 2.20227 A48 2.04263 -0.00008 0.00088 -0.00167 -0.00079 2.04184 A49 2.11505 -0.00000 0.00043 -0.00075 -0.00032 2.11472 A50 2.12551 0.00008 -0.00131 0.00242 0.00111 2.12662 A51 2.06766 0.00001 0.00108 -0.00179 -0.00071 2.06695 A52 2.12564 -0.00010 0.00084 -0.00172 -0.00088 2.12475 A53 2.08989 0.00009 -0.00191 0.00351 0.00159 2.09149 A54 1.92313 0.00085 0.00316 -0.00302 0.00014 1.92327 A55 2.13926 -0.00022 -0.00079 0.00098 0.00018 2.13944 A56 2.22079 -0.00063 -0.00237 0.00202 -0.00035 2.22043 A57 1.92173 0.00003 0.00054 -0.00088 -0.00034 1.92139 A58 2.11128 -0.00019 0.00083 -0.00200 -0.00118 2.11011 A59 2.25012 0.00016 -0.00136 0.00290 0.00153 2.25165 A60 2.06743 -0.00010 0.00055 -0.00111 -0.00056 2.06687 A61 2.08252 -0.00009 0.00105 -0.00190 -0.00085 2.08167 A62 2.13324 0.00019 -0.00160 0.00301 0.00141 2.13464 A63 2.11741 0.00028 0.00276 -0.00386 -0.00110 2.11631 A64 2.08509 -0.00018 -0.00262 0.00389 0.00128 2.08636 A65 2.08069 -0.00010 -0.00015 -0.00003 -0.00018 2.08051 A66 1.99712 0.00150 0.00466 -0.00375 0.00091 1.99803 A67 2.12659 -0.00070 -0.00175 0.00111 -0.00064 2.12595 A68 2.15946 -0.00080 -0.00290 0.00264 -0.00027 2.15919 A69 2.10585 0.00005 0.00028 -0.00031 -0.00003 2.10582 A70 2.09929 0.00003 -0.00113 0.00201 0.00088 2.10017 A71 2.07796 -0.00009 0.00084 -0.00167 -0.00083 2.07713 A72 2.10475 0.00012 -0.00107 0.00204 0.00097 2.10572 A73 2.07576 0.00002 -0.00265 0.00452 0.00187 2.07763 A74 2.10267 -0.00015 0.00372 -0.00656 -0.00284 2.09983 A75 2.08700 -0.00001 0.00120 -0.00198 -0.00078 2.08622 A76 2.10328 -0.00002 0.00164 -0.00278 -0.00114 2.10213 A77 2.09289 0.00003 -0.00284 0.00477 0.00193 2.09481 A78 2.08776 -0.00001 0.00240 -0.00398 -0.00159 2.08617 A79 2.10367 -0.00003 0.00042 -0.00081 -0.00039 2.10328 A80 2.09176 0.00005 -0.00281 0.00479 0.00198 2.09373 A81 2.10029 -0.00005 -0.00267 0.00428 0.00161 2.10190 A82 2.09054 0.00010 0.00079 -0.00107 -0.00027 2.09027 A83 2.09235 -0.00006 0.00187 -0.00322 -0.00134 2.09101 A84 3.14289 -0.00013 -0.00153 -0.00247 -0.00400 3.13889 A85 3.14218 -0.00004 -0.00063 -0.00063 -0.00126 3.14092 D1 0.00427 0.00009 0.00152 0.00081 0.00233 0.00660 D2 -3.13873 0.00006 0.00650 -0.00849 -0.00199 -3.14073 D3 -0.00324 -0.00013 -0.00245 -0.00051 -0.00297 -0.00620 D4 3.12832 -0.00007 -0.00230 0.00126 -0.00104 3.12728 D5 -2.88728 0.00049 0.01542 -0.01735 -0.00193 -2.88922 D6 -0.80601 0.00053 0.01413 -0.01772 -0.00360 -0.80961 D7 1.31773 -0.00062 0.01492 -0.02319 -0.00827 1.30946 D8 3.02935 0.00004 0.00027 0.00063 0.00090 3.03026 D9 0.01086 0.00017 0.00316 -0.00055 0.00263 0.01348 D10 -1.03136 -0.00001 0.00432 -0.00251 0.00181 -1.02955 D11 1.04460 0.00010 0.00230 0.00256 0.00486 1.04946 D12 3.11380 0.00032 0.00470 0.00032 0.00502 3.11882 D13 1.95907 -0.00013 0.00053 -0.00060 -0.00007 1.95900 D14 -2.24815 -0.00003 -0.00149 0.00447 0.00298 -2.24517 D15 -0.17895 0.00020 0.00091 0.00223 0.00314 -0.17582 D16 -0.01619 -0.00021 -0.00363 0.00049 -0.00313 -0.01932 D17 3.12956 -0.00002 -0.00408 0.00580 0.00173 3.13129 D18 -3.01913 -0.00010 -0.00014 -0.00126 -0.00140 -3.02053 D19 0.12662 0.00010 -0.00060 0.00405 0.00346 0.13008 D20 -0.00400 -0.00002 -0.00012 -0.00085 -0.00097 -0.00496 D21 3.13907 0.00001 -0.00531 0.00886 0.00355 -3.14056 D22 0.00142 -0.00009 -0.00188 0.00045 -0.00144 -0.00002 D23 -3.13510 0.00001 0.00136 -0.00121 0.00016 -3.13494 D24 -0.00229 -0.00009 -0.00186 0.00052 -0.00134 -0.00362 D25 3.13315 -0.00005 -0.00166 0.00141 -0.00025 3.13290 D26 0.01369 0.00013 0.00226 -0.00015 0.00212 0.01581 D27 -3.13231 -0.00007 0.00275 -0.00577 -0.00302 -3.13533 D28 -0.00704 -0.00003 -0.00020 -0.00024 -0.00044 -0.00749 D29 3.14084 -0.00006 -0.00041 -0.00114 -0.00155 3.13928 D30 -0.94250 -0.00003 0.02937 -0.01533 0.01405 -0.92845 D31 1.21157 -0.00018 0.02325 -0.00844 0.01481 1.22637 D32 -3.02221 -0.00024 0.02457 -0.01077 0.01380 -3.00841 D33 -3.01318 -0.00004 0.03224 -0.01707 0.01517 -2.99801 D34 -0.85911 -0.00020 0.02611 -0.01018 0.01593 -0.84318 D35 1.19030 -0.00026 0.02744 -0.01251 0.01492 1.20522 D36 1.14862 0.00086 0.03085 -0.01171 0.01915 1.16778 D37 -2.98049 0.00070 0.02473 -0.00482 0.01991 -2.96058 D38 -0.93109 0.00064 0.02605 -0.00715 0.01890 -0.91218 D39 1.27764 0.00054 0.00805 -0.00598 0.00207 1.27971 D40 -0.80182 0.00043 0.00734 -0.00659 0.00075 -0.80107 D41 -2.91133 0.00029 0.00822 -0.00959 -0.00137 -2.91270 D42 -2.95201 -0.00044 0.00415 -0.00509 -0.00094 -2.95295 D43 1.25171 -0.00054 0.00344 -0.00570 -0.00226 1.24945 D44 -0.85780 -0.00069 0.00432 -0.00870 -0.00438 -0.86218 D45 -0.84442 0.00029 0.00595 -0.00450 0.00145 -0.84297 D46 -2.92388 0.00018 0.00524 -0.00512 0.00012 -2.92376 D47 1.24979 0.00004 0.00613 -0.00812 -0.00199 1.24780 D48 -3.07876 0.00050 0.03054 0.03211 0.06265 -3.01611 D49 0.06777 0.00024 0.03114 0.02047 0.05162 0.11938 D50 1.14506 0.00080 0.03235 0.02846 0.06080 1.20586 D51 -1.99159 0.00054 0.03295 0.01682 0.04977 -1.94182 D52 -0.97052 0.00050 0.03045 0.03117 0.06162 -0.90890 D53 2.17601 0.00024 0.03106 0.01953 0.05059 2.22660 D54 1.11896 -0.00030 -0.00455 -0.00279 -0.00734 1.11163 D55 -0.98185 -0.00031 -0.00377 -0.00425 -0.00802 -0.98987 D56 -3.07508 -0.00030 -0.00577 -0.00080 -0.00658 -3.08166 D57 -1.05147 0.00010 0.00185 -0.00936 -0.00751 -1.05897 D58 3.13090 0.00008 0.00263 -0.01082 -0.00818 3.12272 D59 1.03767 0.00010 0.00063 -0.00738 -0.00674 1.03093 D60 -3.11827 0.00006 -0.00153 -0.00377 -0.00530 -3.12356 D61 1.06411 0.00005 -0.00075 -0.00522 -0.00598 1.05813 D62 -1.02913 0.00006 -0.00275 -0.00178 -0.00453 -1.03366 D63 1.86666 0.00001 -0.00162 0.00162 0.00000 1.86666 D64 -1.27651 -0.00002 0.00392 -0.00875 -0.00482 -1.28133 D65 -2.25185 -0.00003 -0.00775 0.00934 0.00158 -2.25027 D66 0.88817 -0.00006 -0.00221 -0.00103 -0.00325 0.88492 D67 -0.16690 -0.00003 -0.00274 0.00209 -0.00066 -0.16756 D68 2.97311 -0.00006 0.00280 -0.00828 -0.00548 2.96763 D69 0.00574 0.00028 0.00257 0.00097 0.00356 0.00930 D70 -3.14065 -0.00009 0.00100 -0.00599 -0.00497 3.13756 D71 -3.14058 0.00053 0.00199 0.01213 0.01411 -3.12647 D72 -0.00378 0.00016 0.00041 0.00516 0.00558 0.00179 D73 3.13811 0.00008 -0.00111 0.00581 0.00471 -3.14036 D74 0.00215 0.00028 0.00151 0.00714 0.00868 0.01083 D75 0.00118 -0.00016 -0.00054 -0.00518 -0.00573 -0.00454 D76 -3.13477 0.00004 0.00209 -0.00386 -0.00177 -3.13654 D77 3.14066 -0.00042 -0.00189 -0.00837 -0.01026 3.13040 D78 0.00002 -0.00033 -0.00108 -0.00713 -0.00820 -0.00818 D79 0.00380 -0.00005 -0.00034 -0.00150 -0.00184 0.00196 D80 -3.13684 0.00004 0.00047 -0.00025 0.00022 -3.13662 D81 0.00117 0.00007 0.00060 0.00166 0.00227 0.00343 D82 -3.14110 0.00011 0.00045 0.00260 0.00305 -3.13805 D83 3.13701 -0.00013 -0.00210 0.00034 -0.00174 3.13527 D84 -0.00526 -0.00010 -0.00225 0.00128 -0.00096 -0.00621 D85 0.00180 0.00016 0.00299 0.00016 0.00314 0.00494 D86 -3.12874 0.00009 0.00280 -0.00176 0.00104 -3.12770 D87 3.13789 0.00004 -0.00058 0.00199 0.00142 3.13931 D88 0.00735 -0.00003 -0.00076 0.00008 -0.00068 0.00667 D89 -2.94950 -0.00007 -0.00178 0.00030 -0.00148 -2.95098 D90 0.19311 -0.00008 -0.00181 -0.00012 -0.00193 0.19119 D91 0.19780 0.00005 0.00190 -0.00160 0.00031 0.19811 D92 -2.94277 0.00004 0.00187 -0.00201 -0.00014 -2.94291 D93 3.14128 -0.00001 -0.00072 0.00109 0.00036 -3.14154 D94 -0.00119 -0.00005 0.00039 -0.00240 -0.00201 -0.00321 D95 -0.00127 -0.00010 -0.00154 -0.00017 -0.00171 -0.00298 D96 3.13944 -0.00014 -0.00042 -0.00366 -0.00409 3.13535 D97 3.13953 -0.00000 0.00060 -0.00120 -0.00060 3.13893 D98 -0.00117 0.00004 -0.00053 0.00232 0.00179 0.00062 D99 -0.00140 -0.00004 0.00074 -0.00212 -0.00137 -0.00277 D100 3.14108 0.00001 -0.00038 0.00140 0.00103 -3.14108 D101 -3.13226 -0.00001 0.00071 -0.00155 -0.00085 -3.13311 D102 0.02289 -0.00001 0.00201 -0.00367 -0.00166 0.02123 D103 0.00832 0.00000 0.00073 -0.00114 -0.00041 0.00791 D104 -3.11972 0.00000 0.00204 -0.00325 -0.00121 -3.12093 D105 3.13407 0.00001 -0.00095 0.00188 0.00094 3.13500 D106 -0.00477 0.00001 -0.00164 0.00299 0.00135 -0.00342 D107 -0.00653 -0.00000 -0.00098 0.00148 0.00050 -0.00603 D108 3.13782 -0.00000 -0.00167 0.00258 0.00092 3.13874 D109 -0.00446 -0.00000 0.00001 -0.00007 -0.00006 -0.00453 D110 -3.13948 0.00001 0.00043 -0.00056 -0.00013 -3.13961 D111 3.12374 -0.00000 -0.00129 0.00204 0.00075 3.12449 D112 -0.01127 0.00001 -0.00088 0.00156 0.00068 -0.01059 D113 0.00093 0.00001 0.00048 -0.00061 -0.00013 0.00080 D114 -3.13858 -0.00001 -0.00012 0.00004 -0.00008 -3.13866 D115 3.13972 0.00001 0.00117 -0.00171 -0.00054 3.13918 D116 0.00021 -0.00000 0.00057 -0.00107 -0.00049 -0.00028 D117 -0.00125 0.00000 -0.00052 0.00096 0.00044 -0.00081 D118 -3.14004 0.00002 -0.00001 0.00051 0.00051 -3.13954 D119 3.13380 -0.00000 -0.00092 0.00141 0.00049 3.13430 D120 -0.00499 0.00001 -0.00041 0.00097 0.00056 -0.00443 D121 0.00300 -0.00001 0.00028 -0.00062 -0.00034 0.00266 D122 -3.14139 -0.00002 -0.00024 -0.00017 -0.00041 3.14139 D123 -3.14065 0.00001 0.00087 -0.00126 -0.00039 -3.14105 D124 -0.00186 -0.00001 0.00036 -0.00082 -0.00046 -0.00232 Item Value Threshold Converged? Maximum Force 0.001540 0.000002 NO RMS Force 0.000354 0.000001 NO Maximum Displacement 0.258344 0.000006 NO RMS Displacement 0.042302 0.000004 NO Predicted change in Energy=-1.424852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760693 -1.564485 2.604950 2 9 0 -3.557785 -0.873285 1.752839 3 9 0 -6.949965 -0.982285 -1.468645 4 8 0 -0.790152 0.306178 -1.228392 5 7 0 -2.202724 1.999607 0.780810 6 7 0 1.569923 -1.036341 0.232969 7 7 0 -1.976159 2.745993 -0.320479 8 7 0 -3.821506 3.467295 0.749843 9 7 0 8.702303 0.798364 -1.712460 10 6 0 -1.509141 -0.184138 -0.122177 11 6 0 -0.866562 -1.543001 0.283421 12 6 0 -1.393069 0.825413 1.045046 13 6 0 -2.980381 -0.402623 -0.489816 14 6 0 -0.782308 -2.495989 -0.912118 15 6 0 0.499743 -1.353539 0.892097 16 6 0 -3.938808 -0.742838 0.462657 17 6 0 -3.427861 -0.261838 -1.804773 18 6 0 2.670603 -0.935333 1.061498 19 6 0 -5.276450 -0.943708 0.170602 20 6 0 -4.761657 -0.455987 -2.152138 21 6 0 -3.311988 2.432590 1.398348 22 6 0 2.418498 -1.184390 2.382933 23 6 0 -5.660879 -0.794385 -1.153540 24 6 0 3.975748 -0.572469 0.477201 25 6 0 -2.971383 3.615403 -0.296229 26 6 0 5.159358 -0.675544 1.220825 27 6 0 4.037189 -0.114883 -0.846230 28 6 0 6.377374 -0.321828 0.662804 29 6 0 5.250436 0.239779 -1.415821 30 6 0 6.423518 0.137803 -0.659508 31 6 0 7.684805 0.503719 -1.244250 32 1 0 -1.516600 -1.976179 1.050015 33 1 0 -0.348403 1.131960 1.138750 34 1 0 -1.732521 0.396223 1.987700 35 1 0 -0.121483 -2.079837 -1.673217 36 1 0 -1.771658 -2.653603 -1.347220 37 1 0 -0.385592 -3.461261 -0.590884 38 1 0 -1.026790 1.243467 -1.341697 39 1 0 -2.703540 -0.002364 -2.567680 40 1 0 -5.986513 -1.202784 0.945932 41 1 0 -5.105839 -0.349304 -3.173811 42 1 0 -3.692263 1.974701 2.301012 43 1 0 3.098812 -1.158730 3.221464 44 1 0 -3.079908 4.378180 -1.053927 45 1 0 5.135378 -1.045511 2.239893 46 1 0 3.121081 -0.038796 -1.419387 47 1 0 7.291020 -0.404656 1.240507 48 1 0 5.295003 0.596054 -2.438940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455683 0.000000 3 F 8.739987 4.679393 0.000000 4 O 4.538614 4.235406 6.297710 0.000000 5 N 4.981172 3.321827 6.040532 2.983279 0.000000 6 N 2.561266 5.350699 8.688320 3.083487 4.873395 7 N 5.884617 4.460870 6.321161 2.860702 1.349541 8 N 7.053849 4.462755 5.874326 4.805745 2.185297 9 N 9.343032 12.849609 15.755114 9.517525 11.250733 10 C 3.807194 2.861389 5.661499 1.407504 2.462760 11 C 2.835122 3.138534 6.355464 2.389745 3.818743 12 C 3.575417 2.841222 6.361250 2.408658 1.450549 13 C 4.992308 2.363138 4.129372 2.417642 2.826650 14 C 3.952002 4.175935 6.375030 2.819970 5.009388 15 C 1.745411 4.175530 7.823622 2.985793 4.308050 16 C 5.229707 1.351579 3.585293 3.724797 3.261321 17 C 6.219849 3.612111 3.610712 2.759051 3.646962 18 C 2.534922 6.266947 9.947821 4.331487 5.695786 19 C 6.538999 2.337144 2.342919 4.862743 4.299215 20 C 7.372584 4.107589 2.352200 4.148138 4.602202 21 C 5.832600 3.333900 5.754641 4.216758 1.341378 22 C 1.715249 6.017455 10.131317 5.055581 5.836123 23 C 7.480367 3.588352 1.340276 4.994078 4.848395 24 C 3.980953 7.646690 11.105200 5.137595 6.699349 25 C 7.012594 4.968990 6.192125 4.071568 2.088455 26 C 4.696197 8.735601 12.408184 6.508389 7.845400 27 C 4.974677 8.063124 11.038901 4.860717 6.786372 28 C 6.071509 10.009978 13.512854 7.439385 8.889379 29 C 6.291244 9.426774 12.261566 6.043860 7.966918 30 C 6.754410 10.318339 13.444677 7.238026 8.941638 31 C 8.187620 11.716421 14.711732 8.477274 10.203028 32 H 2.788078 2.424206 6.070661 3.305756 4.043527 33 H 3.263534 3.833829 7.406022 2.545667 2.078326 34 H 3.231330 2.235710 6.408457 3.352524 2.061193 35 H 4.398469 5.000180 6.919150 2.517550 5.195737 36 H 4.818571 3.996266 5.442693 3.120541 5.134851 37 H 3.889098 4.717358 7.071547 3.842354 5.916468 38 H 5.162917 4.523575 6.328830 0.973317 2.541576 39 H 6.418507 4.489446 4.494468 2.355832 3.933331 40 H 6.957583 2.580385 2.609030 5.831536 4.959801 41 H 8.323877 5.190655 2.590184 4.779064 5.439162 42 H 5.696230 2.903378 5.793677 4.864454 2.128464 43 H 2.451841 6.822655 11.090814 6.088614 6.636126 44 H 7.965730 5.973624 6.624493 4.674892 3.129428 45 H 4.420460 8.708500 12.641707 6.997712 8.077710 46 H 4.908609 7.440876 10.115264 3.931060 6.110553 47 H 6.771416 10.871001 14.507887 8.479746 9.804233 48 H 7.118196 9.904637 12.384340 6.211165 8.279654 6 7 8 9 10 6 N 0.000000 7 N 5.214120 0.000000 8 N 7.043962 2.251926 0.000000 9 N 7.617196 10.943510 13.039628 0.000000 10 C 3.214501 2.973734 4.409129 10.381132 0.000000 11 C 2.489118 4.471171 5.835436 10.051304 1.556897 12 C 3.592342 2.427607 3.600554 10.465233 1.547603 13 C 4.650729 3.309216 4.149760 11.807723 1.532136 14 C 2.995795 5.408668 6.896347 10.072297 2.548911 15 C 1.296283 4.940302 6.475636 8.871099 2.536112 16 C 5.521324 4.078876 4.221547 12.919138 2.560753 17 C 5.452530 3.654806 4.537340 12.176757 2.553164 18 C 1.381362 6.087234 7.850334 6.861629 4.408588 19 C 6.847284 4.974633 4.680741 14.212188 3.854255 20 C 6.790762 4.622406 4.969660 13.529409 3.843631 21 C 6.101201 2.199325 1.323172 12.517628 3.522715 22 C 2.316105 6.486089 7.952534 7.758206 4.764707 23 C 7.366508 5.177395 5.016780 14.462027 4.321231 24 C 2.462280 6.861026 8.785852 5.386476 5.531190 25 C 6.522441 1.321716 1.356064 12.091996 4.074918 26 C 3.740331 8.062142 9.901559 4.830013 6.820119 27 C 2.846253 6.679924 8.782855 4.831942 5.593821 28 C 4.879228 8.953205 10.880357 3.507422 7.926681 29 C 4.230031 7.726873 9.869503 3.509330 6.895296 30 C 5.072722 8.801828 10.864267 2.595748 7.957352 31 C 6.476553 9.960692 12.048003 1.158162 9.287672 32 H 3.328286 4.938457 5.918962 10.943278 2.141378 33 H 3.033471 2.717359 4.203270 9.495049 2.160872 34 H 4.004680 3.302797 3.915052 11.078739 2.199614 35 H 2.753776 5.344002 7.094510 9.281421 2.815137 36 H 4.034687 5.500150 6.787116 11.034190 2.769098 37 H 3.222268 6.413503 7.849073 10.099118 3.495938 38 H 3.797369 2.049822 4.138887 9.746324 1.938543 39 H 5.212987 3.623873 4.928929 11.465855 2.727658 40 H 7.591821 5.768845 5.151247 15.060974 4.714377 41 H 7.526218 5.245689 5.622366 13.932604 4.719744 42 H 6.405762 3.226782 2.156540 13.081169 3.911324 43 H 3.359104 7.317619 8.683307 7.718350 5.776071 44 H 7.252176 2.102437 2.152502 12.331635 4.914286 45 H 4.091491 8.456061 10.139597 5.634175 7.104293 46 H 2.476180 5.911388 8.074512 5.651262 4.810700 47 H 5.843382 9.911805 11.777987 3.486975 8.907770 48 H 4.866213 7.872732 10.075867 3.489755 7.229970 11 12 13 14 15 11 C 0.000000 12 C 2.542965 0.000000 13 C 2.523210 2.526545 0.000000 14 C 1.531207 3.903234 3.064644 0.000000 15 C 1.507704 2.890322 3.863312 2.490790 0.000000 16 C 3.179793 3.046206 1.393389 3.863552 4.500900 17 C 3.544317 3.666600 1.396126 3.575921 4.887840 18 C 3.672356 4.428762 5.884214 4.272400 2.217257 19 C 4.451853 4.356041 2.449666 4.876389 5.835488 20 C 4.720732 4.817816 2.437028 4.640525 6.144533 21 C 4.798802 2.527862 3.422508 6.002368 5.396327 22 C 3.915121 4.511906 6.165366 4.777323 2.435740 23 C 5.060707 5.066727 2.789100 5.172445 6.515407 24 C 4.942413 5.576802 7.025077 5.316883 3.586757 25 C 5.601375 3.474785 4.022697 6.520773 6.176667 26 C 6.159783 6.724439 8.322027 6.570150 4.720144 27 C 5.230909 5.826559 7.032504 5.376017 4.131534 28 C 7.355936 7.863972 9.428819 7.646464 5.971897 29 C 6.594194 7.108797 8.307618 6.643204 5.516723 30 C 7.540523 8.029779 9.420943 7.676237 6.302594 31 C 8.924613 9.367613 10.730183 8.988914 7.722597 32 H 1.094468 2.804319 2.643826 2.158553 2.116189 33 H 2.855783 1.092740 3.454632 4.190030 2.637782 34 H 2.723058 1.089968 2.886762 4.204372 3.040561 35 H 2.161427 4.176884 3.519486 1.090479 2.737565 36 H 2.170628 4.239082 2.695007 1.092231 3.444411 37 H 2.162282 4.697537 4.012283 1.091936 2.724985 38 H 3.229719 2.450606 2.692922 3.771981 3.750276 39 H 3.725162 3.931200 2.134096 3.556710 4.904768 40 H 5.173835 5.022264 3.426144 5.675251 6.488230 41 H 5.599002 5.741373 3.424068 5.330706 6.997330 42 H 4.942620 2.860875 3.734591 6.227288 5.534902 43 H 4.950147 5.371277 7.162533 5.825620 3.495578 44 H 6.461252 4.457943 4.814997 7.249363 7.032318 45 H 6.332343 6.895552 8.586627 6.859889 4.837412 46 H 4.589497 5.215155 6.182581 4.640212 3.734022 47 H 8.292043 8.772952 10.416127 8.613135 6.866092 48 H 7.067651 7.544606 8.560281 6.987534 6.155586 16 17 18 19 20 16 C 0.000000 17 C 2.373534 0.000000 18 C 6.639276 6.772028 0.000000 19 C 1.383811 2.790043 7.996838 0.000000 20 C 2.756178 1.391894 8.111456 2.428581 0.000000 21 C 3.369238 4.187285 6.873701 4.094614 4.801184 22 C 6.655657 7.250372 1.368129 8.010279 8.523618 23 C 2.362261 2.386227 8.622056 1.386880 1.385753 24 C 7.916403 7.753536 1.475289 9.264718 9.125198 25 C 4.528364 4.185340 7.374594 5.129987 4.819304 26 C 9.129949 9.114040 2.507345 10.491948 10.481012 27 C 8.107037 7.527773 2.485985 9.405572 8.901766 28 C 10.326709 10.111140 3.778293 11.680780 11.489991 29 C 9.430611 8.701479 3.764776 10.711336 10.063213 30 C 10.460047 9.925775 4.265894 11.779134 11.299941 31 C 11.814221 11.153099 5.703470 13.118346 12.516378 32 H 2.780866 3.839492 4.314645 3.996979 4.805743 33 H 4.106456 4.482194 3.659791 5.434276 5.729601 34 H 2.913918 4.205957 4.692376 4.201987 5.200018 35 H 4.574002 3.775521 4.072383 5.591435 4.939379 36 H 3.409283 2.944979 5.337421 4.184626 3.797039 37 H 4.596207 4.578780 4.295464 5.553236 5.533455 38 H 3.959918 2.871502 4.918662 5.013023 4.182605 39 H 3.355165 1.083510 6.551549 3.873524 2.148090 40 H 2.153648 3.872784 8.662017 1.082795 3.414091 41 H 3.839365 2.167378 8.874363 3.401106 1.083355 42 H 3.290190 4.682893 7.105685 3.945302 5.184823 43 H 7.570474 8.286430 2.213305 8.916221 9.547587 44 H 5.409488 4.713237 8.110291 5.886150 5.234836 45 H 9.251542 9.502764 2.734204 10.615955 10.843836 46 H 7.340286 6.564062 2.676098 8.594502 7.927706 47 H 11.261814 11.143990 4.654236 12.624444 12.521170 48 H 9.771139 8.787861 4.635266 10.997100 10.115604 21 22 23 24 25 21 C 0.000000 22 C 6.847658 0.000000 23 C 4.737382 8.828084 0.000000 24 C 7.936623 2.535998 9.776152 0.000000 25 C 2.094433 7.698489 5.235895 8.148564 0.000000 26 C 9.025282 3.020221 11.078324 1.401618 9.317866 27 C 8.095564 3.767161 9.726699 1.401653 7.958494 28 C 10.100078 4.401767 12.183675 2.421792 10.189249 29 C 9.275941 4.947591 10.963351 2.422418 8.958049 30 C 10.211802 5.200464 12.130362 2.790730 10.024462 31 C 11.473157 6.613634 13.408974 4.228319 11.141619 32 H 4.773049 4.229491 4.840180 5.697754 5.932500 33 H 3.246824 3.816963 6.098180 4.694785 3.886731 34 H 2.643642 4.459317 5.168843 5.983670 4.136935 35 H 6.322645 4.868848 5.710285 4.866597 6.515657 36 H 5.981649 5.799141 4.315117 6.379053 6.468722 37 H 6.874469 4.678745 5.937799 5.339215 7.540047 38 H 3.760850 5.624710 5.065868 5.624180 3.240452 39 H 4.693463 7.220875 3.372379 7.362691 4.280125 40 H 4.535825 8.526988 2.163472 9.993180 5.817981 41 H 5.644597 9.390975 2.141882 9.790552 5.343714 42 H 1.081237 6.879533 4.845329 8.283282 3.155508 43 H 7.570976 1.080101 9.798244 2.940016 8.486093 44 H 3.138923 8.543222 5.781588 8.754173 1.080607 45 H 9.174060 2.724185 11.319788 2.162312 9.688942 46 H 7.445251 4.032821 8.818413 2.147629 7.192550 47 H 10.977188 5.065036 13.177064 3.406145 11.128313 48 H 9.600935 5.890222 11.118315 3.407310 9.057639 26 27 28 29 30 26 C 0.000000 27 C 2.417917 0.000000 28 C 1.385664 2.792217 0.000000 29 C 2.792492 1.386430 2.430241 0.000000 30 C 2.407340 2.406924 1.400678 1.399475 0.000000 31 C 3.720905 3.721047 2.455149 2.454639 1.437589 32 H 6.803620 6.156683 8.074753 7.535489 8.392667 33 H 5.797348 4.972744 6.897543 6.218426 7.076793 34 H 7.016750 6.448407 8.248718 7.769821 8.578780 35 H 6.183430 4.673276 7.126201 5.856995 6.984452 36 H 7.651573 6.359151 8.711148 7.595142 8.684804 37 H 6.464440 5.551976 7.560786 6.792866 7.702074 38 H 6.965454 5.266354 7.828781 6.357393 7.562735 39 H 8.753920 6.957980 9.643707 8.040594 9.325447 40 H 11.161720 10.240604 12.398465 11.572722 12.585050 41 H 11.171102 9.437560 12.107210 10.520930 11.810379 42 H 9.302785 8.603251 10.457312 9.838530 10.698968 43 H 2.912366 4.303057 4.242182 5.299974 5.272249 44 H 9.929759 8.419253 10.699412 9.308703 10.414003 45 H 1.084413 3.405326 2.133888 3.876784 3.386157 46 H 3.395694 1.083306 3.875444 2.147503 3.393331 47 H 2.148895 3.876320 1.084135 3.411063 2.157980 48 H 3.876756 2.150407 3.410990 1.084293 2.156367 31 32 33 34 35 31 C 0.000000 32 H 9.802010 0.000000 33 H 8.402726 3.321609 0.000000 34 H 9.957062 2.560111 1.782641 0.000000 35 H 8.233888 3.061550 4.274844 4.704108 0.000000 36 H 9.970155 2.504135 4.747230 4.519365 1.777234 37 H 9.015501 2.485397 4.908228 4.831511 1.774691 38 H 8.743490 4.040584 2.573958 3.507245 3.460323 39 H 10.484528 4.288647 4.535525 4.674745 3.432635 40 H 13.950412 4.537521 6.105448 4.662462 6.482880 41 H 12.963465 5.776682 6.589804 6.210980 5.485465 42 H 12.007096 4.680594 3.639020 2.535813 6.707030 43 H 6.613446 5.165795 4.633384 5.223201 5.930989 44 H 11.442321 6.873746 4.775656 5.188731 7.130342 45 H 4.586823 6.821346 6.002145 7.022125 6.634520 46 H 4.599193 5.599954 4.466772 5.946002 3.839857 47 H 2.674738 8.948751 7.793095 9.089774 8.138871 48 H 2.673381 8.073854 6.703364 8.307898 6.089750 36 37 38 39 40 36 H 0.000000 37 H 1.773565 0.000000 38 H 3.967621 4.807215 0.000000 39 H 3.063821 4.609184 2.422111 0.000000 40 H 5.012826 6.231600 5.984667 4.956247 0.000000 41 H 4.445558 6.215827 4.746809 2.501759 4.298406 42 H 6.198348 6.989050 4.572612 5.347011 4.146834 43 H 6.843171 5.654796 6.604058 8.277600 9.366062 44 H 7.158457 8.302444 3.758261 4.649974 6.602647 45 H 7.947358 6.658098 7.485955 9.254705 11.198015 46 H 5.548092 4.969551 4.342242 5.936844 9.481449 47 H 9.689491 8.463285 8.863975 10.703054 13.304761 48 H 7.854287 7.221238 6.448888 8.021931 11.914939 41 42 43 44 45 41 H 0.000000 42 H 6.113336 0.000000 43 H 10.434126 7.535537 0.000000 44 H 5.563039 4.172206 9.333430 0.000000 45 H 11.604973 9.330202 2.263603 10.380587 0.000000 46 H 8.417638 8.019801 4.774122 7.622040 4.296650 47 H 13.159459 11.287981 4.697598 11.648866 2.460947 48 H 10.469539 10.253720 6.320023 9.293109 4.961017 46 47 48 46 H 0.000000 47 H 4.959564 0.000000 48 H 2.483639 4.303932 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900653 0.0617096 0.0597497 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.3968161399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-35608.chk" B after Tr= -0.002383 0.007851 0.005307 Rot= 1.000000 -0.000365 -0.000170 0.000436 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= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3693 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2138 1085. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88066168 A.U. after 10 cycles NFock= 10 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 -0.000302181 -0.000026495 -0.000009239 2 9 -0.000456503 -0.000904267 0.000265863 3 9 0.000168301 -0.000040287 0.000074678 4 8 -0.000011566 -0.000775951 0.000422980 5 7 0.000400977 0.000430882 -0.000444575 6 7 0.000229650 0.000148187 0.000215599 7 7 0.000602783 -0.000577087 -0.000277027 8 7 -0.000567989 0.000294365 0.000331707 9 7 -0.000433246 -0.000103360 0.000078054 10 6 -0.000101782 0.000024155 0.000012292 11 6 0.000025469 0.000626905 -0.000702778 12 6 0.000795099 0.000234547 0.000086539 13 6 0.000004450 0.000314800 -0.000479688 14 6 0.000065456 0.000203606 0.000149978 15 6 0.000517819 -0.000074554 0.000033135 16 6 -0.000102461 0.000060236 -0.000392429 17 6 0.000327469 -0.000401095 0.000446612 18 6 -0.000313889 -0.000019609 -0.000558585 19 6 -0.000116818 -0.000010505 -0.000144595 20 6 -0.000203230 -0.000103803 0.000180345 21 6 0.000044999 0.001197594 -0.001104246 22 6 -0.000003490 -0.000051886 0.000137465 23 6 -0.000083909 0.000099189 -0.000104745 24 6 -0.000011364 0.000125354 -0.000314897 25 6 -0.000429967 -0.001122459 0.001653086 26 6 -0.000263361 0.000150717 -0.000449675 27 6 -0.000260998 -0.000313907 0.000782194 28 6 -0.000234877 0.000142231 -0.000487586 29 6 0.000330763 -0.000107149 0.000527916 30 6 -0.000025780 -0.000041832 0.000051124 31 6 0.000845800 0.000182557 -0.000097315 32 1 -0.000500098 -0.000104189 0.000358200 33 1 0.000030201 0.000042927 -0.000225937 34 1 0.000422498 0.000329290 -0.000258898 35 1 0.000034314 0.000123197 0.000066378 36 1 -0.000113497 0.000035218 0.000019811 37 1 0.000080408 -0.000047531 -0.000004814 38 1 -0.000176890 0.000003753 0.000161784 39 1 0.000264353 0.000096484 0.000039393 40 1 0.000030650 0.000036669 -0.000101271 41 1 -0.000000266 0.000016751 0.000130161 42 1 -0.000162908 0.000062515 -0.000129606 43 1 -0.000142810 0.000044161 -0.000102850 44 1 -0.000042481 -0.000078451 0.000168092 45 1 -0.000040455 -0.000073709 0.000046635 46 1 -0.000296279 -0.000084397 0.000029943 47 1 0.000069001 0.000060252 -0.000171913 48 1 0.000108635 -0.000024019 0.000092708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653086 RMS 0.000357798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227771 RMS 0.000385963 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= -3.15D-05 DEPred=-1.42D-04 R= 2.21D-01 Trust test= 2.21D-01 RLast= 1.52D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.00266 0.00356 0.00674 0.00720 Eigenvalues --- 0.01041 0.01099 0.01236 0.01461 0.01554 Eigenvalues --- 0.01576 0.01599 0.01698 0.01729 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 0.02303 0.02373 0.02476 Eigenvalues --- 0.02521 0.02565 0.02646 0.03861 0.04479 Eigenvalues --- 0.04771 0.05240 0.05433 0.05643 0.05710 Eigenvalues --- 0.05784 0.06398 0.07269 0.09065 0.12620 Eigenvalues --- 0.13517 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 0.16113 0.16813 Eigenvalues --- 0.16879 0.18092 0.18926 0.21421 0.22044 Eigenvalues --- 0.22282 0.22495 0.23302 0.23636 0.23835 Eigenvalues --- 0.23868 0.24342 0.24629 0.24713 0.24849 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26277 0.27179 0.29035 0.29144 0.29333 Eigenvalues --- 0.29741 0.31377 0.32080 0.32751 0.34308 Eigenvalues --- 0.34453 0.34524 0.34572 0.34780 0.35203 Eigenvalues --- 0.35302 0.35368 0.35470 0.35482 0.35543 Eigenvalues --- 0.35609 0.35676 0.35754 0.35858 0.36004 Eigenvalues --- 0.36123 0.38072 0.39832 0.41865 0.42456 Eigenvalues --- 0.42788 0.43116 0.44754 0.45620 0.46049 Eigenvalues --- 0.46716 0.46896 0.47350 0.47380 0.47687 Eigenvalues --- 0.47756 0.48197 0.48506 0.49799 0.52019 Eigenvalues --- 0.52706 0.53173 0.55261 0.56365 0.60020 Eigenvalues --- 0.61280 0.65221 1.29323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.76863132D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57938 0.35326 0.06737 Iteration 1 RMS(Cart)= 0.02076369 RMS(Int)= 0.00015062 Iteration 2 RMS(Cart)= 0.00031190 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29835 -0.00018 0.00102 -0.00158 -0.00056 3.29779 R2 3.24135 0.00007 0.00090 -0.00109 -0.00019 3.24116 R3 2.55411 0.00021 0.00085 -0.00098 -0.00013 2.55399 R4 2.53275 -0.00017 -0.00122 0.00150 0.00027 2.53303 R5 2.65980 -0.00082 -0.00094 0.00039 -0.00056 2.65924 R6 1.83930 0.00003 -0.00002 0.00005 0.00003 1.83933 R7 2.55026 -0.00095 -0.00010 -0.00068 -0.00078 2.54948 R8 2.74114 0.00023 -0.00066 0.00111 0.00045 2.74159 R9 2.53484 0.00054 0.00080 -0.00058 0.00022 2.53505 R10 2.44962 -0.00037 -0.00104 0.00113 0.00009 2.44971 R11 2.61040 -0.00076 -0.00046 -0.00012 -0.00057 2.60982 R12 2.49768 0.00043 0.00014 0.00017 0.00031 2.49799 R13 2.50043 -0.00104 -0.00120 0.00074 -0.00045 2.49998 R14 2.56259 -0.00066 -0.00047 0.00002 -0.00045 2.56214 R15 2.18861 -0.00044 -0.00024 0.00017 -0.00007 2.18854 R16 2.94211 -0.00100 0.00035 -0.00214 -0.00178 2.94032 R17 2.92455 0.00045 0.00051 -0.00044 0.00007 2.92462 R18 2.89532 0.00030 -0.00017 0.00062 0.00045 2.89577 R19 2.89356 -0.00038 -0.00016 -0.00030 -0.00045 2.89311 R20 2.84915 -0.00029 -0.00020 -0.00022 -0.00042 2.84873 R21 2.06824 0.00059 0.00066 -0.00031 0.00035 2.06860 R22 2.06498 0.00002 0.00011 -0.00011 0.00001 2.06498 R23 2.05974 -0.00049 -0.00010 -0.00024 -0.00035 2.05939 R24 2.63312 0.00070 -0.00030 0.00098 0.00068 2.63381 R25 2.63830 -0.00059 -0.00025 -0.00018 -0.00043 2.63787 R26 2.06071 0.00002 -0.00016 0.00029 0.00013 2.06084 R27 2.06402 0.00009 0.00014 -0.00011 0.00003 2.06405 R28 2.06346 0.00007 0.00004 0.00003 0.00008 2.06354 R29 2.61502 0.00014 -0.00016 0.00035 0.00020 2.61522 R30 2.63030 0.00005 -0.00021 0.00032 0.00011 2.63041 R31 2.04754 0.00017 0.00015 -0.00004 0.00010 2.04764 R32 2.58539 0.00020 -0.00012 0.00035 0.00023 2.58562 R33 2.78789 -0.00025 -0.00006 -0.00026 -0.00032 2.78757 R34 2.62082 -0.00033 0.00013 -0.00049 -0.00036 2.62047 R35 2.04619 -0.00010 -0.00008 -0.00002 -0.00010 2.04608 R36 2.61869 -0.00041 0.00005 -0.00045 -0.00040 2.61829 R37 2.04724 -0.00012 -0.00003 -0.00011 -0.00014 2.04710 R38 2.04324 -0.00008 0.00005 -0.00017 -0.00012 2.04312 R39 2.04110 -0.00017 -0.00013 -0.00004 -0.00017 2.04093 R40 2.64867 -0.00034 -0.00055 0.00039 -0.00015 2.64852 R41 2.64874 -0.00094 -0.00034 -0.00049 -0.00083 2.64791 R42 2.04205 -0.00017 -0.00006 -0.00015 -0.00021 2.04184 R43 2.61852 0.00020 -0.00007 0.00030 0.00023 2.61875 R44 2.04924 0.00007 0.00026 -0.00026 -0.00000 2.04924 R45 2.61997 0.00040 0.00001 0.00036 0.00037 2.62034 R46 2.04715 0.00023 0.00018 0.00005 0.00023 2.04739 R47 2.64690 -0.00061 -0.00032 -0.00017 -0.00049 2.64641 R48 2.04872 -0.00004 0.00007 -0.00014 -0.00007 2.04865 R49 2.64462 -0.00030 -0.00025 0.00005 -0.00020 2.64442 R50 2.04902 -0.00009 0.00007 -0.00022 -0.00015 2.04887 R51 2.71665 0.00039 0.00032 0.00001 0.00033 2.71698 A1 1.56149 -0.00035 -0.00058 0.00024 -0.00033 1.56116 A2 1.87839 -0.00043 0.00028 -0.00159 -0.00130 1.87708 A3 2.09745 0.00021 -0.00026 0.00059 0.00033 2.09778 A4 1.91346 -0.00013 -0.00047 0.00042 -0.00006 1.91340 A5 2.26401 -0.00009 0.00078 -0.00123 -0.00045 2.26357 A6 1.95060 -0.00007 0.00067 -0.00120 -0.00053 1.95007 A7 1.79509 -0.00088 -0.00007 -0.00164 -0.00170 1.79339 A8 1.79474 -0.00112 0.00011 -0.00275 -0.00264 1.79210 A9 1.87336 0.00030 0.00072 -0.00308 -0.00236 1.87100 A10 1.90414 -0.00063 -0.00036 -0.00165 -0.00201 1.90214 A11 1.93009 -0.00041 -0.00105 0.00020 -0.00084 1.92925 A12 1.91975 -0.00011 0.00029 0.00038 0.00066 1.92041 A13 1.91174 -0.00065 -0.00202 0.00284 0.00081 1.91255 A14 1.92412 0.00146 0.00238 0.00119 0.00356 1.92769 A15 1.94176 -0.00008 -0.00092 0.00066 -0.00025 1.94151 A16 1.94929 0.00001 0.00004 -0.00085 -0.00080 1.94849 A17 1.85749 -0.00005 -0.00049 0.00090 0.00040 1.85790 A18 1.92150 -0.00005 -0.00029 -0.00017 -0.00046 1.92104 A19 1.91052 0.00010 0.00103 -0.00036 0.00068 1.91120 A20 1.88094 0.00008 0.00070 -0.00018 0.00053 1.88147 A21 1.92709 0.00047 0.00092 -0.00058 0.00033 1.92742 A22 1.89880 -0.00001 0.00002 0.00020 0.00021 1.89901 A23 1.87806 -0.00031 0.00049 -0.00107 -0.00058 1.87748 A24 1.89587 -0.00038 -0.00169 0.00116 -0.00053 1.89534 A25 1.95202 0.00019 0.00035 0.00031 0.00066 1.95268 A26 1.91137 0.00003 -0.00007 -0.00004 -0.00011 1.91127 A27 2.13092 0.00223 0.00147 0.00100 0.00247 2.13340 A28 2.11694 -0.00191 -0.00137 -0.00069 -0.00206 2.11488 A29 2.03530 -0.00032 -0.00010 -0.00031 -0.00040 2.03490 A30 1.91854 -0.00021 -0.00181 0.00183 0.00002 1.91856 A31 1.92944 -0.00008 -0.00003 -0.00010 -0.00012 1.92931 A32 1.91822 0.00007 0.00041 -0.00029 0.00012 1.91834 A33 1.90281 0.00012 0.00066 -0.00070 -0.00004 1.90277 A34 1.89918 0.00005 0.00034 -0.00044 -0.00010 1.89908 A35 1.89518 0.00005 0.00047 -0.00035 0.00013 1.89530 A36 1.98792 0.00038 -0.00002 0.00066 0.00064 1.98856 A37 2.11353 -0.00004 0.00069 -0.00105 -0.00035 2.11318 A38 2.18172 -0.00033 -0.00067 0.00038 -0.00028 2.18144 A39 2.07393 0.00098 0.00024 0.00107 0.00132 2.07524 A40 2.04874 -0.00080 -0.00020 -0.00091 -0.00111 2.04764 A41 2.16044 -0.00017 -0.00001 -0.00016 -0.00017 2.16027 A42 2.12719 0.00032 0.00003 0.00042 0.00045 2.12764 A43 2.06355 -0.00039 -0.00162 0.00152 -0.00010 2.06346 A44 2.09240 0.00006 0.00160 -0.00195 -0.00035 2.09206 A45 2.00334 0.00003 -0.00028 0.00043 0.00015 2.00349 A46 2.07756 -0.00047 -0.00083 0.00022 -0.00061 2.07695 A47 2.20227 0.00044 0.00111 -0.00066 0.00045 2.20271 A48 2.04184 0.00020 0.00043 -0.00021 0.00022 2.04206 A49 2.11472 -0.00006 0.00019 -0.00030 -0.00011 2.11461 A50 2.12662 -0.00015 -0.00062 0.00051 -0.00010 2.12652 A51 2.06695 0.00007 0.00042 -0.00051 -0.00009 2.06686 A52 2.12475 -0.00000 0.00047 -0.00055 -0.00008 2.12467 A53 2.09149 -0.00007 -0.00089 0.00105 0.00017 2.09165 A54 1.92327 0.00085 0.00030 0.00135 0.00165 1.92492 A55 2.13944 -0.00026 -0.00017 -0.00013 -0.00030 2.13914 A56 2.22043 -0.00059 -0.00012 -0.00124 -0.00136 2.21908 A57 1.92139 0.00001 0.00020 -0.00014 0.00006 1.92146 A58 2.11011 -0.00004 0.00059 -0.00096 -0.00037 2.10973 A59 2.25165 0.00003 -0.00080 0.00111 0.00031 2.25196 A60 2.06687 -0.00000 0.00030 -0.00036 -0.00006 2.06681 A61 2.08167 0.00011 0.00048 -0.00041 0.00007 2.08174 A62 2.13464 -0.00011 -0.00077 0.00077 -0.00000 2.13464 A63 2.11631 0.00053 0.00078 -0.00001 0.00076 2.11707 A64 2.08636 -0.00041 -0.00083 0.00034 -0.00049 2.08587 A65 2.08051 -0.00012 0.00006 -0.00033 -0.00027 2.08024 A66 1.99803 0.00128 0.00014 0.00257 0.00272 2.00075 A67 2.12595 -0.00056 0.00007 -0.00123 -0.00116 2.12479 A68 2.15919 -0.00072 -0.00022 -0.00134 -0.00155 2.15764 A69 2.10582 0.00013 0.00005 0.00016 0.00020 2.10602 A70 2.10017 -0.00011 -0.00050 0.00042 -0.00007 2.10010 A71 2.07713 -0.00002 0.00044 -0.00058 -0.00013 2.07699 A72 2.10572 -0.00005 -0.00053 0.00059 0.00006 2.10578 A73 2.07763 -0.00019 -0.00109 0.00091 -0.00018 2.07746 A74 2.09983 0.00024 0.00162 -0.00149 0.00012 2.09995 A75 2.08622 0.00017 0.00047 -0.00030 0.00016 2.08638 A76 2.10213 0.00011 0.00067 -0.00051 0.00016 2.10229 A77 2.09481 -0.00028 -0.00113 0.00081 -0.00032 2.09449 A78 2.08617 0.00032 0.00094 -0.00061 0.00033 2.08650 A79 2.10328 -0.00005 0.00021 -0.00028 -0.00007 2.10321 A80 2.09373 -0.00028 -0.00115 0.00089 -0.00026 2.09347 A81 2.10190 -0.00045 -0.00098 0.00050 -0.00048 2.10142 A82 2.09027 0.00013 0.00020 -0.00001 0.00019 2.09046 A83 2.09101 0.00032 0.00078 -0.00048 0.00029 2.09130 A84 3.13889 0.00024 0.00151 0.00261 0.00411 3.14301 A85 3.14092 0.00004 0.00046 -0.00001 0.00045 3.14137 D1 0.00660 -0.00001 -0.00081 0.00126 0.00046 0.00706 D2 -3.14073 0.00005 0.00157 -0.00014 0.00144 -3.13929 D3 -0.00620 -0.00001 0.00097 -0.00210 -0.00113 -0.00733 D4 3.12728 -0.00003 0.00018 -0.00123 -0.00105 3.12624 D5 -2.88922 -0.00020 0.00256 -0.00271 -0.00015 -2.88936 D6 -0.80961 -0.00050 0.00311 -0.00492 -0.00180 -0.81141 D7 1.30946 0.00064 0.00517 -0.00439 0.00078 1.31024 D8 3.03026 -0.00002 -0.00035 0.00058 0.00022 3.03048 D9 0.01348 0.00002 -0.00075 0.00234 0.00159 0.01507 D10 -1.02955 0.00025 -0.00027 0.00433 0.00405 -1.02550 D11 1.04946 0.00006 -0.00178 0.00552 0.00374 1.05320 D12 3.11882 -0.00008 -0.00158 0.00498 0.00340 3.12222 D13 1.95900 0.00021 0.00009 0.00234 0.00243 1.96143 D14 -2.24517 0.00002 -0.00142 0.00354 0.00211 -2.24306 D15 -0.17582 -0.00012 -0.00122 0.00300 0.00178 -0.17404 D16 -0.01932 -0.00005 0.00090 -0.00281 -0.00190 -0.02122 D17 3.13129 -0.00008 -0.00119 0.00001 -0.00118 3.13011 D18 -3.02053 -0.00003 0.00057 -0.00102 -0.00045 -3.02098 D19 0.13008 -0.00006 -0.00152 0.00180 0.00028 0.13036 D20 -0.00496 0.00002 0.00039 -0.00003 0.00036 -0.00460 D21 -3.14056 -0.00004 -0.00210 0.00144 -0.00066 -3.14122 D22 -0.00002 -0.00003 0.00039 -0.00168 -0.00129 -0.00131 D23 -3.13494 0.00000 0.00009 0.00013 0.00021 -3.13473 D24 -0.00362 -0.00002 0.00035 -0.00120 -0.00085 -0.00447 D25 3.13290 -0.00002 -0.00008 -0.00051 -0.00059 3.13231 D26 0.01581 0.00002 -0.00063 0.00189 0.00125 0.01706 D27 -3.13533 0.00006 0.00158 -0.00109 0.00049 -3.13483 D28 -0.00749 -0.00000 0.00016 -0.00039 -0.00023 -0.00771 D29 3.13928 0.00000 0.00061 -0.00110 -0.00049 3.13880 D30 -0.92845 0.00009 -0.00258 0.01109 0.00850 -0.91995 D31 1.22637 -0.00003 -0.00360 0.01073 0.00713 1.23350 D32 -3.00841 0.00004 -0.00302 0.01060 0.00758 -3.00083 D33 -2.99801 0.00073 -0.00273 0.01465 0.01192 -2.98609 D34 -0.84318 0.00061 -0.00374 0.01429 0.01055 -0.83263 D35 1.20522 0.00068 -0.00317 0.01417 0.01100 1.21622 D36 1.16778 -0.00060 -0.00456 0.01111 0.00655 1.17433 D37 -2.96058 -0.00071 -0.00557 0.01076 0.00518 -2.95540 D38 -0.91218 -0.00065 -0.00500 0.01063 0.00563 -0.90655 D39 1.27971 0.00018 0.00004 0.02447 0.02451 1.30422 D40 -0.80107 0.00014 0.00052 0.02386 0.02438 -0.77670 D41 -2.91270 0.00023 0.00151 0.02294 0.02444 -2.88826 D42 -2.95295 0.00011 0.00087 0.01998 0.02085 -2.93210 D43 1.24945 0.00007 0.00134 0.01937 0.02071 1.27016 D44 -0.86218 0.00016 0.00233 0.01845 0.02078 -0.84140 D45 -0.84297 0.00017 0.00007 0.02453 0.02460 -0.81838 D46 -2.92376 0.00014 0.00054 0.02392 0.02446 -2.89930 D47 1.24780 0.00023 0.00153 0.02300 0.02453 1.27233 D48 -3.01611 -0.00065 -0.02289 -0.00668 -0.02957 -3.04569 D49 0.11938 -0.00036 -0.01819 -0.00717 -0.02535 0.09403 D50 1.20586 -0.00037 -0.02191 -0.00476 -0.02667 1.17919 D51 -1.94182 -0.00009 -0.01720 -0.00525 -0.02245 -1.96427 D52 -0.90890 -0.00075 -0.02247 -0.00783 -0.03030 -0.93920 D53 2.22660 -0.00047 -0.01776 -0.00831 -0.02608 2.20052 D54 1.11163 -0.00003 0.00257 -0.00669 -0.00412 1.10750 D55 -0.98987 0.00000 0.00295 -0.00695 -0.00400 -0.99387 D56 -3.08166 -0.00005 0.00211 -0.00627 -0.00416 -3.08582 D57 -1.05897 0.00005 0.00337 -0.00595 -0.00258 -1.06155 D58 3.12272 0.00009 0.00374 -0.00620 -0.00246 3.12026 D59 1.03093 0.00003 0.00291 -0.00553 -0.00262 1.02831 D60 -3.12356 -0.00007 0.00205 -0.00541 -0.00336 -3.12692 D61 1.05813 -0.00004 0.00243 -0.00567 -0.00324 1.05489 D62 -1.03366 -0.00009 0.00160 -0.00499 -0.00339 -1.03706 D63 1.86666 0.00000 -0.00018 -0.00074 -0.00093 1.86574 D64 -1.28133 0.00007 0.00247 -0.00230 0.00017 -1.28116 D65 -2.25027 -0.00013 -0.00154 -0.00062 -0.00216 -2.25243 D66 0.88492 -0.00006 0.00111 -0.00218 -0.00106 0.88386 D67 -0.16756 0.00001 -0.00003 -0.00125 -0.00129 -0.16885 D68 2.96763 0.00008 0.00262 -0.00282 -0.00019 2.96744 D69 0.00930 -0.00032 -0.00121 -0.00127 -0.00248 0.00682 D70 3.13756 0.00008 0.00221 -0.00082 0.00139 3.13895 D71 -3.12647 -0.00059 -0.00571 -0.00080 -0.00651 -3.13298 D72 0.00179 -0.00019 -0.00230 -0.00035 -0.00265 -0.00085 D73 -3.14036 -0.00005 -0.00211 0.00135 -0.00077 -3.14113 D74 0.01083 -0.00017 -0.00348 0.00191 -0.00158 0.00925 D75 -0.00454 0.00023 0.00235 0.00089 0.00324 -0.00131 D76 -3.13654 0.00011 0.00098 0.00145 0.00243 -3.13411 D77 3.13040 0.00043 0.00410 0.00014 0.00424 3.13465 D78 -0.00818 0.00034 0.00333 -0.00009 0.00323 -0.00494 D79 0.00196 0.00003 0.00073 -0.00031 0.00042 0.00238 D80 -3.13662 -0.00006 -0.00004 -0.00055 -0.00059 -3.13721 D81 0.00343 -0.00011 -0.00089 -0.00075 -0.00163 0.00180 D82 -3.13805 -0.00010 -0.00123 0.00020 -0.00103 -3.13908 D83 3.13527 0.00001 0.00049 -0.00130 -0.00081 3.13446 D84 -0.00621 0.00002 0.00015 -0.00035 -0.00021 -0.00642 D85 0.00494 0.00002 -0.00098 0.00259 0.00161 0.00655 D86 -3.12770 0.00005 -0.00012 0.00164 0.00152 -3.12618 D87 3.13931 -0.00002 -0.00066 0.00064 -0.00003 3.13929 D88 0.00667 0.00001 0.00020 -0.00032 -0.00012 0.00656 D89 -2.95098 -0.00001 0.00042 -0.00141 -0.00099 -2.95197 D90 0.19119 -0.00004 0.00061 -0.00213 -0.00152 0.18967 D91 0.19811 0.00002 0.00009 0.00062 0.00071 0.19882 D92 -2.94291 0.00000 0.00027 -0.00010 0.00017 -2.94273 D93 -3.14154 -0.00004 -0.00023 -0.00041 -0.00064 3.14100 D94 -0.00321 0.00010 0.00089 0.00047 0.00137 -0.00184 D95 -0.00298 0.00005 0.00054 -0.00017 0.00037 -0.00261 D96 3.13535 0.00020 0.00167 0.00071 0.00238 3.13773 D97 3.13893 0.00008 0.00032 0.00093 0.00125 3.14018 D98 0.00062 -0.00006 -0.00081 0.00004 -0.00078 -0.00016 D99 -0.00277 0.00006 0.00066 -0.00000 0.00066 -0.00211 D100 -3.14108 -0.00008 -0.00048 -0.00089 -0.00137 3.14074 D101 -3.13311 -0.00001 0.00044 -0.00078 -0.00034 -3.13345 D102 0.02123 0.00001 0.00092 -0.00102 -0.00010 0.02113 D103 0.00791 0.00001 0.00025 -0.00006 0.00019 0.00810 D104 -3.12093 0.00003 0.00074 -0.00031 0.00043 -3.12050 D105 3.13500 0.00000 -0.00050 0.00077 0.00027 3.13527 D106 -0.00342 -0.00001 -0.00075 0.00089 0.00014 -0.00328 D107 -0.00603 -0.00002 -0.00032 0.00007 -0.00025 -0.00628 D108 3.13874 -0.00003 -0.00057 0.00019 -0.00039 3.13835 D109 -0.00453 -0.00000 0.00003 -0.00008 -0.00006 -0.00458 D110 -3.13961 0.00001 0.00010 0.00002 0.00013 -3.13948 D111 3.12449 -0.00002 -0.00046 0.00017 -0.00029 3.12419 D112 -0.01059 -0.00001 -0.00039 0.00028 -0.00011 -0.01070 D113 0.00080 0.00001 0.00011 0.00007 0.00018 0.00098 D114 -3.13866 -0.00000 0.00002 -0.00013 -0.00011 -3.13877 D115 3.13918 0.00002 0.00036 -0.00005 0.00031 3.13949 D116 -0.00028 0.00001 0.00027 -0.00024 0.00003 -0.00025 D117 -0.00081 -0.00001 -0.00024 0.00022 -0.00002 -0.00083 D118 -3.13954 0.00001 -0.00021 0.00047 0.00026 -3.13928 D119 3.13430 -0.00001 -0.00031 0.00011 -0.00020 3.13409 D120 -0.00443 -0.00000 -0.00028 0.00036 0.00008 -0.00435 D121 0.00266 0.00000 0.00018 -0.00021 -0.00004 0.00263 D122 3.14139 -0.00001 0.00015 -0.00046 -0.00032 3.14107 D123 -3.14105 0.00002 0.00026 -0.00002 0.00025 -3.14080 D124 -0.00232 0.00000 0.00023 -0.00027 -0.00003 -0.00235 Item Value Threshold Converged? Maximum Force 0.002228 0.000002 NO RMS Force 0.000386 0.000001 NO Maximum Displacement 0.133233 0.000006 NO RMS Displacement 0.020744 0.000004 NO Predicted change in Energy=-8.927081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755764 -1.552043 2.608124 2 9 0 -3.547166 -0.916520 1.743550 3 9 0 -6.949385 -0.969576 -1.467582 4 8 0 -0.786448 0.294708 -1.241014 5 7 0 -2.203418 2.000976 0.773023 6 7 0 1.570971 -1.036597 0.235084 7 7 0 -2.011473 2.739107 -0.339839 8 7 0 -3.839524 3.451394 0.769491 9 7 0 8.704398 0.782397 -1.714158 10 6 0 -1.504449 -0.182160 -0.128669 11 6 0 -0.865911 -1.539862 0.283522 12 6 0 -1.375500 0.837343 1.028558 13 6 0 -2.977716 -0.396657 -0.491498 14 6 0 -0.779712 -2.496808 -0.908404 15 6 0 0.499289 -1.349592 0.893873 16 6 0 -3.932187 -0.757664 0.457818 17 6 0 -3.429964 -0.235337 -1.802216 18 6 0 2.669610 -0.932742 1.065462 19 6 0 -5.270361 -0.956476 0.166303 20 6 0 -4.764613 -0.425732 -2.148610 21 6 0 -3.302898 2.427340 1.412524 22 6 0 2.414090 -1.173650 2.387878 23 6 0 -5.659682 -0.783467 -1.153322 24 6 0 3.975871 -0.573709 0.481723 25 6 0 -3.015498 3.597871 -0.297182 26 6 0 5.158497 -0.672711 1.227310 27 6 0 4.039418 -0.124404 -0.843982 28 6 0 6.377525 -0.322777 0.668819 29 6 0 5.253760 0.226493 -1.414052 30 6 0 6.425896 0.128817 -0.655907 31 6 0 7.688306 0.490496 -1.241290 32 1 0 -1.518454 -1.969168 1.050432 33 1 0 -0.332426 1.155557 1.097992 34 1 0 -1.690482 0.412258 1.981302 35 1 0 -0.119054 -2.082405 -1.670702 36 1 0 -1.768667 -2.657194 -1.343429 37 1 0 -0.381747 -3.460439 -0.583671 38 1 0 -1.019250 1.232187 -1.360658 39 1 0 -2.708744 0.038293 -2.563191 40 1 0 -5.976961 -1.232729 0.938785 41 1 0 -5.112168 -0.302027 -3.167136 42 1 0 -3.656933 1.972990 2.327486 43 1 0 3.091996 -1.143129 3.228079 44 1 0 -3.150411 4.352919 -1.058217 45 1 0 5.133138 -1.036776 2.248466 46 1 0 3.124008 -0.051755 -1.418930 47 1 0 7.290417 -0.402567 1.248068 48 1 0 5.299846 0.576343 -2.439237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434703 0.000000 3 F 8.736130 4.678597 0.000000 4 O 4.539248 4.242200 6.295359 0.000000 5 N 4.974766 3.355498 6.030646 2.995913 0.000000 6 N 2.561555 5.337154 8.689075 3.083611 4.874652 7 N 5.895936 4.479115 6.277668 2.878869 1.349127 8 N 7.037871 4.484745 5.849848 4.829914 2.186451 9 N 9.344116 12.843010 15.753448 9.515138 11.253953 10 C 3.804626 2.866563 5.662159 1.407210 2.463268 11 C 2.834388 3.115986 6.356119 2.386665 3.816552 12 C 3.570222 2.881559 6.368977 2.406739 1.450788 13 C 4.988130 2.364312 4.129786 2.416902 2.819077 14 C 3.951739 4.145958 6.380437 2.811270 5.008412 15 C 1.745114 4.157319 7.823274 2.985730 4.306452 16 C 5.218404 1.351511 3.585465 3.726821 3.270793 17 C 6.221346 3.612507 3.610735 2.753920 3.624551 18 C 2.534984 6.253669 9.946996 4.332527 5.695491 19 C 6.529271 2.336387 2.342834 4.863279 4.303576 20 C 7.373579 4.107549 2.352189 4.143497 4.580892 21 C 5.808415 3.369072 5.755947 4.233427 1.341493 22 C 1.715148 6.001487 10.128222 5.056518 5.831585 23 C 7.476439 3.587797 1.340421 4.991850 4.838355 24 C 3.980930 7.635825 11.104851 5.138253 6.700557 25 C 7.013190 4.982669 6.140593 4.095164 2.086837 26 C 4.697225 8.724363 12.407714 6.509292 7.845557 27 C 4.973688 8.054752 11.038885 4.860275 6.790062 28 C 6.072577 10.000354 13.512552 7.439842 8.890628 29 C 6.290711 9.419831 12.261736 6.043070 7.971297 30 C 6.754967 10.310776 13.444828 7.237939 8.944936 31 C 8.188412 11.710030 14.712070 8.477015 10.207116 32 H 2.787915 2.388337 6.069150 3.303285 4.038337 33 H 3.285689 3.878764 7.408273 2.533406 2.078689 34 H 3.199298 2.295529 6.438969 3.348793 2.060840 35 H 4.399426 4.976782 6.923370 2.506135 5.195225 36 H 4.817560 3.965153 5.450073 3.112711 5.134872 37 H 3.888890 4.680530 7.079517 3.833669 5.914910 38 H 5.162736 4.543502 6.326586 0.973333 2.558493 39 H 6.424523 4.490283 4.494351 2.347153 3.903563 40 H 6.943935 2.579057 2.608728 5.833182 4.972318 41 H 8.327593 5.190537 2.590264 4.772620 5.411978 42 H 5.654777 2.949966 5.822497 4.877551 2.128343 43 H 2.451435 6.806883 11.086419 6.089540 6.629789 44 H 7.973007 5.981162 6.552002 4.700086 3.127599 45 H 4.422245 8.695808 12.641237 6.999344 8.076504 46 H 4.906792 7.433280 10.115236 3.929803 6.115539 47 H 6.772941 10.861071 14.507522 8.480416 9.804876 48 H 7.117202 9.899191 12.384573 6.209511 8.285359 6 7 8 9 10 6 N 0.000000 7 N 5.236447 0.000000 8 N 7.049901 2.253827 0.000000 9 N 7.615384 10.979406 13.063002 0.000000 10 C 3.212566 2.972452 4.411574 10.376160 0.000000 11 C 2.488777 4.473306 5.830196 10.048603 1.555952 12 C 3.580914 2.427690 3.601637 10.446524 1.547640 13 C 4.650590 3.284759 4.140086 11.804950 1.532374 14 C 2.994242 5.408817 6.896295 10.067312 2.547709 15 C 1.296330 4.954133 6.472267 8.869669 2.534453 16 C 5.514722 4.068514 4.221599 12.914044 2.563022 17 C 5.459117 3.605271 4.513691 12.177285 2.551705 18 C 1.381058 6.113091 7.853475 6.861972 4.405915 19 C 6.842146 4.953167 4.673377 14.207523 3.855991 20 C 6.796674 4.568111 4.939961 13.530062 3.842937 21 C 6.094245 2.199035 1.322931 12.516274 3.524087 22 C 2.316065 6.506590 7.944677 7.760206 4.761408 23 C 7.367095 5.136118 4.994420 14.460057 4.321741 24 C 2.461431 6.891879 8.795718 5.387011 5.528091 25 C 6.541964 1.321878 1.355827 12.136337 4.074347 26 C 3.739956 8.093511 9.908694 4.831458 6.817196 27 C 2.844242 6.713206 8.801554 4.831307 5.590123 28 C 4.878589 8.987091 10.892317 3.509178 7.923463 29 C 4.228236 7.762137 9.892201 3.507991 6.891487 30 C 5.071721 8.837573 10.883479 2.595888 7.953933 31 C 6.475607 9.997728 12.070668 1.158125 9.284241 32 H 3.328517 4.933941 5.903286 10.941699 2.140997 33 H 3.028708 2.719226 4.204583 9.471622 2.160515 34 H 3.973101 3.302265 3.914488 11.038431 2.199981 35 H 2.753528 5.347843 7.100660 9.276976 2.812137 36 H 4.033759 5.494197 6.787321 11.029656 2.769701 37 H 3.218458 6.414814 7.846063 10.091466 3.494939 38 H 3.795130 2.073014 4.173291 9.740462 1.937419 39 H 5.225102 3.567054 4.902519 11.468843 2.725037 40 H 7.583200 5.756340 5.151535 15.054605 4.716621 41 H 7.535187 5.182318 5.586129 13.935014 4.718294 42 H 6.384883 3.226313 2.155543 13.059667 3.912870 43 H 3.359001 7.338065 8.671809 7.722202 5.772220 44 H 7.280862 2.101817 2.151311 12.398201 4.913267 45 H 4.091790 8.485404 10.140991 5.636106 7.102020 46 H 2.473378 5.943610 8.096419 5.650108 4.806702 47 H 5.842961 9.945688 11.788029 3.489737 8.904698 48 H 4.863958 7.908249 10.103957 3.487000 7.225821 11 12 13 14 15 11 C 0.000000 12 C 2.542807 0.000000 13 C 2.523350 2.529905 0.000000 14 C 1.530968 3.901711 3.068495 0.000000 15 C 1.507482 2.883689 3.862240 2.490010 0.000000 16 C 3.169269 3.066992 1.393751 3.850881 4.492048 17 C 3.553373 3.658517 1.395900 3.596802 4.893822 18 C 3.671502 4.415595 5.882499 4.270863 2.216642 19 C 4.444464 4.373924 2.449964 4.867602 5.828615 20 C 4.728259 4.814130 2.437185 4.659067 6.149706 21 C 4.790850 2.527920 3.421404 6.000034 5.384314 22 C 3.914183 4.500315 6.161663 4.776672 2.435050 23 C 5.061314 5.073641 2.789368 5.177802 6.514939 24 C 4.941213 5.561229 7.023594 5.314728 3.585873 25 C 5.599486 3.473859 3.999430 6.520540 6.184637 26 C 6.159235 6.709164 8.320364 6.568936 4.719912 27 C 5.228483 5.809708 7.031254 5.371822 4.129618 28 C 7.355073 7.847591 9.427211 7.644611 5.971487 29 C 6.591823 7.091302 8.306419 6.638887 5.515030 30 C 7.539062 8.012566 9.419717 7.673229 6.301761 31 C 8.923117 9.350139 10.729084 8.985662 7.721840 32 H 1.094654 2.810235 2.641927 2.158977 2.116523 33 H 2.865878 1.092742 3.454477 4.191117 2.647487 34 H 2.715354 1.089785 2.902766 4.200305 3.013588 35 H 2.161282 4.170083 3.521961 1.090549 2.737957 36 H 2.170338 4.241779 2.701408 1.092247 3.443685 37 H 2.162187 4.696569 4.016753 1.091977 2.723056 38 H 3.226623 2.447686 2.691498 3.763949 3.748927 39 H 3.740372 3.913653 2.133880 3.589739 4.916197 40 H 5.162028 5.046454 3.426397 5.658745 6.477459 41 H 5.609811 5.732775 3.424016 5.356222 7.005544 42 H 4.930286 2.860392 3.744760 6.223220 5.510805 43 H 4.949024 5.358982 7.157784 5.825209 3.494750 44 H 6.460965 4.456928 4.786384 7.249925 7.046247 45 H 6.332668 6.882069 8.585051 6.859979 4.837906 46 H 4.586093 5.198679 6.181433 4.634431 3.731299 47 H 8.291530 8.756922 10.414445 8.611805 6.865984 48 H 7.064581 7.526884 8.559115 6.982030 6.153390 16 17 18 19 20 16 C 0.000000 17 C 2.373354 0.000000 18 C 6.632013 6.776042 0.000000 19 C 1.383914 2.789654 7.990756 0.000000 20 C 2.756190 1.391951 8.115108 2.428228 0.000000 21 C 3.384039 4.176189 6.861592 4.107821 4.791483 22 C 6.646307 7.251916 1.368251 8.002084 8.524839 23 C 2.362346 2.386033 8.621043 1.386691 1.385540 24 C 7.910233 7.757401 1.475119 9.259525 9.128889 25 C 4.514535 4.138888 7.396195 5.103068 4.761992 26 C 9.123588 9.117619 2.507662 10.486531 10.484557 27 C 8.101987 7.531414 2.485108 9.401330 8.905269 28 C 10.321037 10.114371 3.778626 11.675930 11.493291 29 C 9.426244 8.704655 3.764259 10.707663 10.066418 30 C 10.455434 9.928978 4.266111 11.775242 11.303237 31 C 11.810196 11.156048 5.703860 13.114957 12.519501 32 H 2.764966 3.846770 4.314427 3.985478 4.811820 33 H 4.126563 4.465483 3.657085 5.450866 5.717096 34 H 2.952110 4.214283 4.653836 4.240658 5.216194 35 H 4.563498 3.793557 4.072464 5.583750 4.955217 36 H 3.396104 2.972504 5.336177 4.175355 3.821443 37 H 4.582065 4.601931 4.291814 5.543541 5.555898 38 H 3.968824 2.856596 4.917383 5.019342 4.171008 39 H 3.355124 1.083566 6.560238 3.873188 2.147975 40 H 2.153629 3.872347 8.652700 1.082741 3.413655 41 H 3.839304 2.167318 8.880808 3.400756 1.083279 42 H 3.320827 4.688567 7.075388 3.981913 5.197716 43 H 7.560561 8.286370 2.213501 8.907207 9.547238 44 H 5.387726 4.656584 8.143762 5.846649 5.160437 45 H 9.244697 9.506684 2.734830 10.610120 10.847725 46 H 7.335555 6.567736 2.674849 8.590513 7.931118 47 H 11.255995 11.147141 4.654706 12.619436 12.524444 48 H 9.767443 8.790575 4.634479 10.993983 10.118397 21 22 23 24 25 21 C 0.000000 22 C 6.826594 0.000000 23 C 4.737856 8.824859 0.000000 24 C 7.927998 2.536241 9.775543 0.000000 25 C 2.091850 7.710861 5.188526 8.178509 0.000000 26 C 9.013313 3.021527 11.077575 1.401537 9.347520 27 C 8.093999 3.766634 9.726387 1.401216 7.995384 28 C 10.090928 4.403177 12.183053 2.421965 10.224163 29 C 9.276295 4.947605 10.963175 2.422248 8.999678 30 C 10.208381 5.201503 12.130164 2.791123 10.064936 31 C 11.471733 6.614953 13.408934 4.228886 11.185640 32 H 4.758637 4.229245 4.838614 5.697223 5.920230 33 H 3.246547 3.825227 6.099827 4.683115 3.887195 34 H 2.642716 4.419041 5.197130 5.943772 4.134645 35 H 6.323048 4.869777 5.714322 4.865954 6.522383 36 H 5.983445 5.798190 4.322845 6.377445 6.463362 37 H 6.869051 4.677201 5.945358 5.334521 7.539129 38 H 3.786024 5.623823 5.063542 5.621998 3.272988 39 H 4.676203 7.226709 3.372100 7.370897 4.230779 40 H 4.557537 8.515462 2.163195 9.985092 5.799360 41 H 5.629937 9.394811 2.141729 9.796961 5.276539 42 H 1.081171 6.838297 4.870839 8.255435 3.152865 43 H 7.545804 1.080012 9.793769 2.940739 8.497413 44 H 3.136186 8.566341 5.717337 8.799260 1.080496 45 H 9.157816 2.726058 11.319067 2.162193 9.713935 46 H 7.447694 4.031677 8.818115 2.147228 7.229911 47 H 10.966026 5.066784 13.176373 3.406287 11.162579 48 H 9.605699 5.889916 11.118180 3.406984 9.102910 26 27 28 29 30 26 C 0.000000 27 C 2.417277 0.000000 28 C 1.385784 2.791891 0.000000 29 C 2.791851 1.386626 2.429587 0.000000 30 C 2.407334 2.407232 1.400420 1.399367 0.000000 31 C 3.721152 3.721604 2.455214 2.454905 1.437763 32 H 6.803952 6.154828 8.074820 7.533756 8.392010 33 H 5.788741 4.952028 6.884265 6.195078 7.057285 34 H 6.975254 6.411084 8.207047 7.732104 8.538782 35 H 6.183709 4.670132 7.125671 5.853547 6.982527 36 H 7.650651 6.355968 8.709712 7.591779 8.682477 37 H 6.461066 5.544691 7.556547 6.785421 7.696231 38 H 6.963531 5.262833 7.826171 6.353339 7.559384 39 H 8.761672 6.965619 9.650727 8.047198 9.332072 40 H 11.153263 10.233987 12.390892 11.566946 12.578859 41 H 11.177438 9.443524 12.113135 10.526400 11.816041 42 H 9.269407 8.584351 10.426508 9.820885 10.675441 43 H 2.914583 4.303149 4.244701 5.300798 5.274285 44 H 9.975898 8.472660 10.752969 9.369317 10.474280 45 H 1.084411 3.404685 2.133912 3.876137 3.386033 46 H 3.395191 1.083430 3.875245 2.147857 3.393711 47 H 2.149068 3.875956 1.084098 3.410362 2.157519 48 H 3.876040 2.150480 3.410252 1.084216 2.156046 31 32 33 34 35 31 C 0.000000 32 H 9.801345 0.000000 33 H 8.381330 3.342579 0.000000 34 H 9.917302 2.562674 1.782427 0.000000 35 H 8.231591 3.061979 4.265630 4.693598 0.000000 36 H 9.967583 2.503309 4.749779 4.525646 1.777277 37 H 9.009334 2.487225 4.913029 4.825936 1.774718 38 H 8.739902 4.038716 2.553930 3.505927 3.448622 39 H 10.490498 4.301740 4.505489 4.672164 3.464158 40 H 13.944954 4.520297 6.131071 4.708154 6.468882 41 H 12.968775 5.786365 6.569765 6.222905 5.508198 42 H 11.985341 4.663106 3.637609 2.534296 6.704350 43 H 6.615894 5.165340 4.641971 5.181292 5.932212 44 H 11.507807 6.861375 4.776337 5.186412 7.139864 45 H 4.586921 6.822633 6.000192 6.980893 6.636169 46 H 4.599827 5.597023 4.442908 5.912376 3.834629 47 H 2.674468 8.949274 7.781902 9.047548 8.138878 48 H 2.673422 8.071347 6.676075 8.272411 6.084741 36 37 38 39 40 36 H 0.000000 37 H 1.773692 0.000000 38 H 3.960960 4.799047 0.000000 39 H 3.104386 4.644841 2.392877 0.000000 40 H 4.994731 6.211842 5.995177 4.955863 0.000000 41 H 4.477915 6.247139 4.729604 2.501403 4.297984 42 H 6.203205 6.980245 4.594405 5.344234 4.193763 43 H 6.842304 5.653871 6.603103 8.281495 9.353869 44 H 7.150681 8.302967 3.791080 4.590862 6.570910 45 H 7.947476 6.656508 7.485041 9.262987 11.188742 46 H 5.543670 4.960555 4.338027 5.944614 9.475291 47 H 9.688457 8.459784 8.861627 10.709961 13.296922 48 H 7.849869 7.212436 6.443946 8.027601 11.910086 41 42 43 44 45 41 H 0.000000 42 H 6.122441 0.000000 43 H 10.436213 7.487944 0.000000 44 H 5.473989 4.169365 9.356630 0.000000 45 H 11.611843 9.291409 2.266541 10.421139 0.000000 46 H 8.423387 8.007270 4.773554 7.674607 4.296122 47 H 13.165419 11.254016 4.700597 11.702328 2.461071 48 H 10.474322 10.241883 6.320574 9.358237 4.960294 46 47 48 46 H 0.000000 47 H 4.959326 0.000000 48 H 2.483910 4.303121 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2909220 0.0616833 0.0597445 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.8934914535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-35608.chk" B after Tr= -0.001865 -0.002480 0.000010 Rot= 1.000000 -0.000096 0.000120 -0.000006 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= 41515200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2466 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2406 727. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88072288 A.U. after 10 cycles NFock= 10 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 -0.000242588 0.000048056 -0.000030735 2 9 0.000373937 0.000109607 0.000125881 3 9 0.000235452 0.000018001 0.000088497 4 8 0.000000447 0.000460214 0.000049607 5 7 0.000236370 0.000237989 -0.000145879 6 7 0.000056870 -0.000017669 0.000324762 7 7 0.000461786 -0.000425056 -0.000001505 8 7 0.000039723 -0.000283840 0.000033950 9 7 -0.000294979 -0.000109170 0.000197137 10 6 0.000037787 -0.000216858 -0.000001022 11 6 0.000053527 0.000175971 -0.000394409 12 6 -0.000445386 0.000238795 -0.000113201 13 6 -0.000002932 -0.000114935 -0.000244584 14 6 0.000043678 0.000085928 0.000008855 15 6 0.000375024 -0.000110979 -0.000065822 16 6 0.000032364 -0.000023087 -0.000179255 17 6 0.000144528 -0.000131086 0.000258440 18 6 -0.000204124 0.000163368 -0.000286293 19 6 0.000031593 0.000021610 -0.000149300 20 6 -0.000076575 -0.000072946 0.000129370 21 6 -0.000010844 0.000675548 -0.000192926 22 6 0.000114929 -0.000114075 0.000074388 23 6 -0.000294648 0.000008569 -0.000161906 24 6 0.000095777 0.000032064 -0.000136761 25 6 -0.000209891 -0.000265072 0.000416445 26 6 -0.000132171 0.000127056 -0.000339736 27 6 -0.000137294 -0.000131013 0.000345995 28 6 -0.000302125 0.000050033 -0.000265079 29 6 0.000186158 -0.000105278 0.000432600 30 6 0.000088540 -0.000026873 0.000084054 31 6 0.000499815 0.000195645 -0.000334855 32 1 -0.000187613 -0.000072618 0.000169927 33 1 0.000058675 -0.000185642 -0.000020627 34 1 -0.000129645 -0.000093050 0.000157286 35 1 -0.000010497 0.000067341 0.000130653 36 1 -0.000153056 0.000058102 -0.000014957 37 1 0.000024799 -0.000039487 0.000005211 38 1 -0.000208237 -0.000188374 0.000031386 39 1 0.000103810 -0.000007028 0.000036455 40 1 0.000025318 0.000020867 -0.000061620 41 1 -0.000014899 0.000006201 0.000081116 42 1 -0.000123355 0.000008524 -0.000046136 43 1 -0.000047291 0.000014812 -0.000089752 44 1 -0.000010308 0.000002862 0.000059052 45 1 -0.000047831 -0.000066641 0.000065815 46 1 -0.000189413 -0.000067355 0.000048242 47 1 0.000065736 0.000042510 -0.000114444 48 1 0.000089057 -0.000001540 0.000035680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675548 RMS 0.000185420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618667 RMS 0.000165178 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= -6.12D-05 DEPred=-8.93D-05 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0447D-01 Trust test= 6.86D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00241 0.00343 0.00498 0.00682 0.00867 Eigenvalues --- 0.01010 0.01099 0.01251 0.01427 0.01501 Eigenvalues --- 0.01577 0.01621 0.01703 0.01731 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 0.02327 0.02389 0.02494 Eigenvalues --- 0.02562 0.02566 0.02656 0.03939 0.04578 Eigenvalues --- 0.04815 0.05186 0.05444 0.05646 0.05710 Eigenvalues --- 0.05785 0.06484 0.07279 0.09162 0.12629 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 0.16166 0.16795 Eigenvalues --- 0.17115 0.18103 0.19588 0.21608 0.22041 Eigenvalues --- 0.22277 0.22499 0.23263 0.23633 0.23820 Eigenvalues --- 0.23997 0.24281 0.24651 0.24836 0.24917 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25470 Eigenvalues --- 0.26131 0.27203 0.28156 0.29174 0.29567 Eigenvalues --- 0.29754 0.31753 0.32376 0.32939 0.34340 Eigenvalues --- 0.34453 0.34561 0.34583 0.34808 0.35193 Eigenvalues --- 0.35370 0.35452 0.35467 0.35482 0.35536 Eigenvalues --- 0.35622 0.35700 0.35745 0.35851 0.35997 Eigenvalues --- 0.36068 0.38318 0.39835 0.41892 0.42480 Eigenvalues --- 0.43003 0.43410 0.44983 0.45699 0.46160 Eigenvalues --- 0.46567 0.46736 0.47351 0.47515 0.47676 Eigenvalues --- 0.47872 0.48139 0.48219 0.49510 0.51905 Eigenvalues --- 0.52741 0.53450 0.54992 0.56782 0.59601 Eigenvalues --- 0.61501 0.65223 1.29542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-5.49878033D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33099 0.38850 0.24431 0.03620 Iteration 1 RMS(Cart)= 0.02034416 RMS(Int)= 0.00010848 Iteration 2 RMS(Cart)= 0.00023976 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29779 -0.00009 0.00103 -0.00171 -0.00068 3.29711 R2 3.24116 0.00018 0.00071 -0.00076 -0.00006 3.24110 R3 2.55399 0.00021 0.00063 -0.00073 -0.00010 2.55388 R4 2.53303 -0.00025 -0.00096 0.00122 0.00025 2.53328 R5 2.65924 -0.00008 -0.00021 0.00008 -0.00014 2.65910 R6 1.83933 -0.00014 -0.00003 -0.00006 -0.00009 1.83924 R7 2.54948 -0.00041 0.00048 -0.00117 -0.00069 2.54879 R8 2.74159 -0.00027 -0.00072 0.00082 0.00009 2.74169 R9 2.53505 0.00016 0.00035 -0.00031 0.00005 2.53510 R10 2.44971 -0.00033 -0.00072 0.00079 0.00007 2.44978 R11 2.60982 -0.00044 0.00010 -0.00071 -0.00060 2.60922 R12 2.49799 0.00013 -0.00012 0.00035 0.00022 2.49821 R13 2.49998 -0.00052 -0.00044 0.00012 -0.00032 2.49965 R14 2.56214 -0.00022 0.00001 -0.00032 -0.00031 2.56184 R15 2.18854 -0.00037 -0.00011 0.00000 -0.00010 2.18844 R16 2.94032 -0.00031 0.00145 -0.00297 -0.00153 2.93880 R17 2.92462 0.00002 0.00031 -0.00034 -0.00003 2.92458 R18 2.89577 -0.00050 -0.00041 -0.00004 -0.00046 2.89531 R19 2.89311 -0.00022 0.00021 -0.00074 -0.00053 2.89258 R20 2.84873 -0.00005 0.00017 -0.00040 -0.00024 2.84849 R21 2.06860 0.00026 0.00019 0.00018 0.00037 2.06896 R22 2.06498 0.00000 0.00007 -0.00009 -0.00002 2.06496 R23 2.05939 0.00021 0.00015 -0.00006 0.00010 2.05949 R24 2.63381 -0.00047 -0.00065 0.00063 -0.00002 2.63379 R25 2.63787 -0.00042 0.00013 -0.00070 -0.00057 2.63730 R26 2.06084 -0.00007 -0.00019 0.00021 0.00001 2.06085 R27 2.06405 0.00013 0.00007 0.00008 0.00015 2.06420 R28 2.06354 0.00005 -0.00002 0.00011 0.00009 2.06363 R29 2.61522 -0.00000 -0.00023 0.00037 0.00014 2.61535 R30 2.63041 0.00010 -0.00021 0.00042 0.00021 2.63061 R31 2.04764 0.00004 0.00003 0.00005 0.00007 2.04772 R32 2.58562 0.00007 -0.00023 0.00046 0.00022 2.58584 R33 2.78757 -0.00010 0.00018 -0.00046 -0.00027 2.78730 R34 2.62047 -0.00005 0.00033 -0.00058 -0.00025 2.62022 R35 2.04608 -0.00007 0.00002 -0.00014 -0.00012 2.04597 R36 2.61829 -0.00008 0.00030 -0.00059 -0.00028 2.61801 R37 2.04710 -0.00007 0.00008 -0.00023 -0.00016 2.04694 R38 2.04312 -0.00001 0.00011 -0.00020 -0.00008 2.04303 R39 2.04093 -0.00010 0.00003 -0.00021 -0.00018 2.04075 R40 2.64852 -0.00027 -0.00024 0.00003 -0.00021 2.64831 R41 2.64791 -0.00051 0.00035 -0.00119 -0.00084 2.64708 R42 2.04184 -0.00003 0.00011 -0.00024 -0.00014 2.04170 R43 2.61875 0.00007 -0.00020 0.00040 0.00020 2.61895 R44 2.04924 0.00009 0.00017 -0.00013 0.00004 2.04928 R45 2.62034 0.00021 -0.00025 0.00063 0.00039 2.62073 R46 2.04739 0.00013 -0.00004 0.00028 0.00024 2.04762 R47 2.64641 -0.00034 0.00013 -0.00063 -0.00050 2.64591 R48 2.04865 -0.00001 0.00009 -0.00016 -0.00006 2.04858 R49 2.64442 -0.00023 -0.00002 -0.00024 -0.00026 2.64416 R50 2.04887 -0.00003 0.00014 -0.00028 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Maximum Force 0.000619 0.000002 NO RMS Force 0.000165 0.000001 NO Maximum Displacement 0.159631 0.000006 NO RMS Displacement 0.020376 0.000004 NO Predicted change in Energy=-2.763296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753672 -1.564384 2.609052 2 9 0 -3.554045 -0.938486 1.745493 3 9 0 -6.950320 -0.984161 -1.472199 4 8 0 -0.791397 0.293932 -1.228120 5 7 0 -2.185882 2.004789 0.774264 6 7 0 1.565224 -1.038936 0.236841 7 7 0 -1.965019 2.736882 -0.336778 8 7 0 -3.797208 3.483249 0.745743 9 7 0 8.689754 0.804372 -1.719387 10 6 0 -1.510336 -0.188920 -0.119060 11 6 0 -0.870325 -1.546928 0.286741 12 6 0 -1.382835 0.826479 1.041905 13 6 0 -2.982294 -0.404510 -0.485515 14 6 0 -0.783822 -2.497719 -0.909719 15 6 0 0.495280 -1.357157 0.896027 16 6 0 -3.937428 -0.773290 0.460128 17 6 0 -3.432038 -0.239174 -1.796275 18 6 0 2.664301 -0.935575 1.066172 19 6 0 -5.274543 -0.974264 0.164919 20 6 0 -4.765638 -0.431205 -2.146229 21 6 0 -3.286798 2.451427 1.397295 22 6 0 2.410885 -1.181650 2.388164 23 6 0 -5.661678 -0.795646 -1.154462 24 6 0 3.968478 -0.570943 0.481609 25 6 0 -2.954959 3.612612 -0.308633 26 6 0 5.153037 -0.668577 1.224094 27 6 0 4.028022 -0.117924 -0.842549 28 6 0 6.369933 -0.313402 0.663999 29 6 0 5.240311 0.238305 -1.414176 30 6 0 6.414473 0.142127 -0.659234 31 6 0 7.674710 0.509090 -1.246499 32 1 0 -1.521827 -1.980713 1.052291 33 1 0 -0.335675 1.126888 1.127161 34 1 0 -1.719104 0.405896 1.989415 35 1 0 -0.125620 -2.077833 -1.671149 36 1 0 -1.773323 -2.658185 -1.343674 37 1 0 -0.382813 -3.461993 -0.590525 38 1 0 -1.029101 1.230482 -1.344964 39 1 0 -2.709936 0.038972 -2.554827 40 1 0 -5.981806 -1.256555 0.934522 41 1 0 -5.111282 -0.303885 -3.164872 42 1 0 -3.662446 2.004402 2.307179 43 1 0 3.089275 -1.151877 3.227881 44 1 0 -3.065938 4.368647 -1.072445 45 1 0 5.131055 -1.035936 2.244172 46 1 0 3.111049 -0.046679 -1.415416 47 1 0 7.284374 -0.392243 1.240866 48 1 0 5.283202 0.591016 -2.438446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437782 0.000000 3 F 8.737549 4.678708 0.000000 4 O 4.534806 4.241869 6.294873 0.000000 5 N 4.974577 3.387923 6.056425 2.980127 0.000000 6 N 2.561658 5.337887 8.685523 3.078362 4.860441 7 N 5.879633 4.513223 6.323651 2.853048 1.348760 8 N 7.047058 4.539864 5.900774 4.806535 2.187014 9 N 9.344933 12.843424 15.743946 9.507582 11.222243 10 C 3.802660 2.866208 5.661874 1.407137 2.463077 11 C 2.833867 3.114564 6.354282 2.385330 3.818777 12 C 3.568871 2.885184 6.371500 2.405498 1.450837 13 C 4.987895 2.364197 4.129741 2.416468 2.833027 14 C 3.951803 4.141918 6.374397 2.809760 5.007409 15 C 1.744753 4.158594 7.822057 2.982219 4.301875 16 C 5.220165 1.351457 3.585508 3.726480 3.299139 17 C 6.219586 3.612207 3.610864 2.753178 3.632623 18 C 2.535030 6.255342 9.944175 4.326350 5.679368 19 C 6.531570 2.336581 2.342750 4.862868 4.334269 20 C 7.372894 4.107407 2.352214 4.142866 4.595486 21 C 5.824130 3.418212 5.784345 4.215995 1.341518 22 C 1.715118 6.004377 10.127860 5.050689 5.821369 23 C 7.477414 3.587794 1.340556 4.991217 4.862467 24 C 3.980943 7.636808 11.099922 5.131042 6.678038 25 C 7.004863 5.028999 6.200573 4.066951 2.085483 26 C 4.698403 8.726854 12.404065 6.502005 7.823616 27 C 4.972641 8.053509 11.030449 4.852328 6.762588 28 C 6.073761 10.002284 13.507124 7.431932 8.864995 29 C 6.290149 9.418547 12.251909 6.034833 7.940911 30 C 6.755630 10.311245 13.436782 7.229885 8.915746 31 C 8.189342 11.710355 14.702797 8.468860 10.176044 32 H 2.788320 2.386770 6.069159 3.302698 4.049999 33 H 3.259696 3.873759 7.413955 2.539458 2.078103 34 H 3.221890 2.287765 6.425001 3.350479 2.061779 35 H 4.399648 4.972490 6.914639 2.502960 5.185801 36 H 4.817276 3.958697 5.442441 3.113283 5.138014 37 H 3.889705 4.677796 7.074542 3.831506 5.916030 38 H 5.159825 4.542102 6.323106 0.973284 2.535512 39 H 6.421291 4.490067 4.494412 2.346476 3.901528 40 H 6.947336 2.579315 2.608548 5.832784 5.007104 41 H 8.326148 5.190318 2.590363 4.771772 5.422614 42 H 5.685900 2.997971 5.833122 4.864871 2.128397 43 H 2.451153 6.810045 11.086584 6.083250 6.619068 44 H 7.958875 6.028655 6.625766 4.669162 3.126125 45 H 4.424237 8.699950 12.640162 6.992910 8.058797 46 H 4.904792 7.430352 10.105109 3.921757 6.087749 47 H 6.774653 10.863901 14.503020 8.472591 9.780042 48 H 7.116152 9.896548 12.372303 6.201121 8.252725 6 7 8 9 10 6 N 0.000000 7 N 5.200814 0.000000 8 N 7.033123 2.255179 0.000000 9 N 7.614692 10.916519 13.006824 0.000000 10 C 3.210648 2.968915 4.411632 10.372536 0.000000 11 C 2.488463 4.465217 5.837808 10.047302 1.555144 12 C 3.580357 2.426797 3.602129 10.444246 1.547622 13 C 4.648034 3.305347 4.158696 11.799176 1.532133 14 C 2.993437 5.396715 6.898770 10.065188 2.546275 15 C 1.296368 4.932954 6.471288 8.869160 2.533312 16 C 5.513583 4.104481 4.268415 12.910655 2.562756 17 C 5.453972 3.624801 4.522349 12.166870 2.551179 18 C 1.380739 6.073369 7.834525 6.862422 4.403392 19 C 6.840452 4.997725 4.731733 14.202667 3.855732 20 C 6.791773 4.599386 4.962289 13.518743 3.842539 21 C 6.088630 2.198998 1.322760 12.484562 3.525136 22 C 2.315966 6.475241 7.937207 7.761472 4.758955 23 C 7.363629 5.178094 5.039442 14.451395 4.321322 24 C 2.460601 6.842358 8.764253 5.387608 5.524866 25 C 6.508955 1.321997 1.355665 12.061334 4.071182 26 C 3.739550 8.043643 9.877923 4.831359 6.814299 27 C 2.842309 6.657497 8.759300 4.832310 5.585865 28 C 4.877919 8.931809 10.853202 3.508777 7.920058 29 C 4.226519 7.701977 9.842340 3.508880 6.887023 30 C 5.070806 8.777962 10.835843 2.596035 7.950093 31 C 6.474759 9.935544 12.017469 1.158071 9.280270 32 H 3.328932 4.937776 5.926736 10.941448 2.140727 33 H 3.016104 2.718449 4.204775 9.469172 2.159687 34 H 3.993228 3.302294 3.916035 11.057049 2.200695 35 H 2.752942 5.324042 7.088552 9.274710 2.809700 36 H 4.033100 5.491569 6.795512 11.027531 2.768774 37 H 3.217233 6.402641 7.853667 10.088987 3.493793 38 H 3.792478 2.040006 4.136234 9.735394 1.936268 39 H 5.218457 3.571185 4.892747 11.455860 2.724691 40 H 7.582333 5.805025 5.222437 15.051422 4.716346 41 H 7.529123 5.209928 5.600186 13.920713 4.717733 42 H 6.393493 3.226189 2.154816 13.047228 3.915211 43 H 3.358840 7.305829 8.664240 7.724489 5.769378 44 H 7.239051 2.101401 2.150464 12.301174 4.909202 45 H 4.092009 8.440956 10.118409 5.635678 7.100026 46 H 2.470648 5.888814 8.053261 5.651428 4.801871 47 H 5.842513 9.890989 11.750151 3.488564 8.901554 48 H 4.861817 7.845920 10.047782 3.488145 7.220804 11 12 13 14 15 11 C 0.000000 12 C 2.542833 0.000000 13 C 2.522283 2.531130 0.000000 14 C 1.530686 3.901019 3.065086 0.000000 15 C 1.507356 2.883897 3.861310 2.489518 0.000000 16 C 3.167916 3.069800 1.393743 3.846474 4.492194 17 C 3.551274 3.659251 1.395599 3.591664 4.891032 18 C 3.670810 4.414152 5.879949 4.270127 2.216152 19 C 4.442963 4.376891 2.449916 4.862339 5.828549 20 C 4.726271 4.815529 2.437006 4.653418 6.147354 21 C 4.802032 2.528207 3.434250 6.006767 5.390797 22 C 3.913534 4.498590 6.160224 4.776423 2.434506 23 C 5.059501 5.075807 2.789189 5.172082 6.513673 24 C 4.940095 5.559072 7.019706 5.313437 3.585105 25 C 5.596518 3.472472 4.021107 6.512394 6.168789 26 C 6.158817 6.707161 8.317218 6.568501 4.719796 27 C 5.226007 5.806930 7.025250 5.368592 4.127785 28 C 7.354268 7.845225 9.423048 7.643562 5.971165 29 C 6.589389 7.088325 8.299811 6.635547 5.513425 30 C 7.537643 8.010008 9.414257 7.671178 6.301074 31 C 8.921640 9.347548 10.723129 8.983378 7.721237 32 H 1.094848 2.810650 2.642391 2.159035 2.117065 33 H 2.853322 1.092730 3.456950 4.181804 2.629522 34 H 2.726362 1.089836 2.894424 4.208410 3.034362 35 H 2.160968 4.168488 3.516579 1.090555 2.737752 36 H 2.169919 4.241032 2.697610 1.092328 3.443181 37 H 2.162114 4.696367 4.014540 1.092024 2.722355 38 H 3.225163 2.446527 2.688274 3.761527 3.747219 39 H 3.738149 3.913802 2.133754 3.584843 4.912329 40 H 5.160539 5.049860 3.426303 5.653383 6.477981 41 H 5.607540 5.733761 3.423692 5.350284 7.002415 42 H 4.948743 2.860952 3.750281 6.237307 5.529748 43 H 4.948213 5.356506 7.156244 5.825110 3.494066 44 H 6.454621 4.455364 4.809835 7.237507 7.024385 45 H 6.333184 6.880756 8.583492 6.860729 4.838501 46 H 4.582513 5.195751 6.174268 4.629616 3.728587 47 H 8.291127 8.754735 10.410813 8.611262 6.865987 48 H 7.061399 7.523586 8.551225 6.977541 6.151283 16 17 18 19 20 16 C 0.000000 17 C 2.373194 0.000000 18 C 6.631474 6.770814 0.000000 19 C 1.383986 2.789528 7.989931 0.000000 20 C 2.756093 1.392061 8.110357 2.428025 0.000000 21 C 3.420585 4.178435 6.855436 4.147920 4.801364 22 C 6.647192 7.248278 1.368370 8.003227 8.522111 23 C 2.362296 2.385976 8.618162 1.386559 1.385391 24 C 7.908524 7.750256 1.474974 9.257235 9.121943 25 C 4.559866 4.156554 7.358816 5.161797 4.796642 26 C 9.123111 9.111011 2.507994 10.485692 10.478336 27 C 8.097830 7.521754 2.484251 9.396065 8.895290 28 C 10.319629 10.106290 3.778962 11.673888 11.485303 29 C 9.421636 8.693884 3.763768 10.701683 10.055006 30 C 10.452407 9.919275 4.266411 11.771094 11.293128 31 C 11.806727 11.145492 5.704358 13.110134 12.508234 32 H 2.764715 3.846582 4.314646 3.985379 4.811841 33 H 4.126528 4.472144 3.641061 5.452813 5.724274 34 H 2.941115 4.204962 4.676127 4.227857 5.204388 35 H 4.557856 3.785330 4.072018 5.576776 4.946398 36 H 3.389672 2.967793 5.335471 4.167731 3.815426 37 H 4.579113 4.597626 4.290959 5.539722 5.551130 38 H 3.966337 2.852661 4.913918 5.016417 4.167126 39 H 3.355065 1.083604 6.553151 3.873097 2.148006 40 H 2.153619 3.872161 8.653064 1.082680 3.413399 41 H 3.839128 2.167281 8.874709 3.400526 1.083196 42 H 3.347056 4.682420 7.085993 4.007566 5.194425 43 H 7.561636 8.282674 2.213680 8.908801 9.544637 44 H 5.435788 4.678672 8.095931 5.912335 5.203899 45 H 9.246036 9.501926 2.735440 10.611483 10.843701 46 H 7.329846 6.556988 2.673574 8.583474 7.919857 47 H 11.255380 11.139531 4.655192 12.618353 12.517057 48 H 9.761305 8.778212 4.633732 10.986064 10.104925 21 22 23 24 25 21 C 0.000000 22 C 6.829690 0.000000 23 C 4.763928 8.824142 0.000000 24 C 7.912789 2.536535 9.770728 0.000000 25 C 2.090133 7.684396 5.241612 8.127767 0.000000 26 C 8.999736 3.022863 11.073922 1.401426 9.296098 27 C 8.070010 3.766185 9.718379 1.400773 7.934985 28 C 10.071467 4.404618 12.177809 2.422102 10.164310 29 C 9.247371 4.947698 10.953989 2.422074 8.931440 30 C 10.182182 5.202666 12.122628 2.791574 9.997672 31 C 11.441896 6.616436 13.400376 4.229537 11.113114 32 H 4.783096 4.229572 4.838647 5.697068 5.932222 33 H 3.245998 3.803034 6.104773 4.671734 3.885998 34 H 2.644327 4.442535 5.183778 5.964586 4.134173 35 H 6.318433 4.869807 5.706042 4.864845 6.499444 36 H 5.992633 5.797790 4.315571 6.376246 6.464554 37 H 6.881358 4.677317 5.940862 5.333045 7.532956 38 H 3.756047 5.620332 5.059868 5.617588 3.233799 39 H 4.666045 7.221211 3.372002 7.361600 4.228041 40 H 4.607207 8.517978 2.163047 9.984154 5.866517 41 H 5.633281 9.390936 2.141615 9.788268 5.305354 42 H 1.081126 6.858779 4.880590 8.258094 3.151087 43 H 7.549116 1.079919 9.793417 2.941512 8.469950 44 H 3.134346 8.530956 5.780529 8.734853 1.080424 45 H 9.150910 2.727873 11.317754 2.162043 9.670028 46 H 7.421881 4.030584 8.808507 2.146798 7.170204 47 H 10.948087 5.068565 13.171963 3.406402 11.103322 48 H 9.571778 5.889713 11.106839 3.406666 9.029588 26 27 28 29 30 26 C 0.000000 27 C 2.416586 0.000000 28 C 1.385890 2.791495 0.000000 29 C 2.791150 1.386832 2.428834 0.000000 30 C 2.407361 2.407567 1.400155 1.399230 0.000000 31 C 3.721500 3.722184 2.455389 2.455145 1.437964 32 H 6.804780 6.153148 8.075307 7.532199 8.391700 33 H 5.775729 4.946834 6.874164 6.191897 7.051628 34 H 6.997610 6.428364 8.228405 7.748934 8.558037 35 H 6.183256 4.666965 7.124489 5.850106 6.980330 36 H 7.650257 6.352925 8.708696 7.588524 8.680450 37 H 6.460777 5.540918 7.555596 6.781602 7.693991 38 H 6.958830 5.257862 7.820819 6.347813 7.553908 39 H 8.752555 6.953890 9.639970 8.034130 9.319804 40 H 11.154115 10.229912 12.390648 11.562305 12.576331 41 H 11.169256 9.431577 12.102836 10.512582 11.803397 42 H 9.275270 8.577200 10.426931 9.809519 10.668270 43 H 2.916823 4.303336 4.247264 5.301722 5.276462 44 H 9.909555 8.396811 10.675790 9.282795 10.388090 45 H 1.084433 3.404008 2.133968 3.875453 3.385965 46 H 3.394626 1.083556 3.874975 2.148249 3.394123 47 H 2.149242 3.875525 1.084064 3.409550 2.157002 48 H 3.875270 2.150573 3.409416 1.084146 2.155660 31 32 33 34 35 31 C 0.000000 32 H 9.801013 0.000000 33 H 8.377482 3.327122 0.000000 34 H 9.936073 2.571579 1.782467 0.000000 35 H 8.229073 3.062019 4.259683 4.701897 0.000000 36 H 9.965260 2.502573 4.743272 4.527805 1.777351 37 H 9.006857 2.488049 4.900050 4.837595 1.774766 38 H 8.734210 4.037497 2.569626 3.503446 3.444942 39 H 10.477290 4.301399 4.514168 4.665460 3.455494 40 H 13.941835 4.519920 6.131615 4.695441 6.462115 41 H 12.954639 5.786226 6.578380 6.211066 5.498630 42 H 11.974795 4.694478 3.637290 2.536291 6.708270 43 H 6.618542 5.165504 4.619099 5.203938 5.932406 44 H 11.414377 6.871182 4.775103 5.185783 7.110628 45 H 4.587163 6.824517 5.984201 7.004889 6.636860 46 H 4.600480 5.594069 4.440930 5.926894 3.829753 47 H 2.674275 8.950306 7.770832 9.069729 8.138124 48 H 2.673342 8.068920 6.676264 8.286889 6.080037 36 37 38 39 40 36 H 0.000000 37 H 1.773939 0.000000 38 H 3.959242 4.796476 0.000000 39 H 3.101417 4.640123 2.389283 0.000000 40 H 4.986588 6.207934 5.992553 4.955712 0.000000 41 H 4.472299 6.241741 4.725521 2.501234 4.297723 42 H 6.215885 7.002439 4.568546 5.330037 4.230538 43 H 6.841999 5.654402 6.599058 8.275789 9.357081 44 H 7.149880 8.291581 3.751140 4.590237 6.646284 45 H 7.948256 6.657627 7.481047 9.255645 11.191940 46 H 5.539152 4.954986 4.333237 5.932070 9.469214 47 H 9.687942 8.459499 8.856276 10.699508 13.297835 48 H 7.845405 7.207317 6.438151 8.013024 11.903396 41 42 43 44 45 41 H 0.000000 42 H 6.113154 0.000000 43 H 10.432427 7.509696 0.000000 44 H 5.513097 4.167414 9.319637 0.000000 45 H 11.605995 9.304477 2.269360 10.363405 0.000000 46 H 8.410320 7.996554 4.773064 7.600519 4.295537 47 H 13.155631 11.256723 4.703630 11.625250 2.461249 48 H 10.458196 10.224639 6.321254 9.265236 4.959539 46 47 48 46 H 0.000000 47 H 4.959021 0.000000 48 H 2.484250 4.302188 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2889895 0.0618880 0.0598367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6861929311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-35608.chk" B after Tr= 0.001206 -0.001381 -0.000490 Rot= 1.000000 0.000025 -0.000050 -0.000127 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 3.22D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3688 244. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1349 234. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88073165 A.U. after 10 cycles NFock= 10 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 -0.000167689 -0.000019425 0.000010068 2 9 0.000243779 0.000043522 0.000094673 3 9 0.000328510 0.000067157 0.000107614 4 8 -0.000037787 -0.000168137 0.000037828 5 7 -0.000027344 -0.000687090 0.000265456 6 7 -0.000153026 -0.000196159 0.000355006 7 7 -0.000482635 0.000494286 0.000296981 8 7 0.000677367 -0.000430560 -0.000274802 9 7 -0.000222488 -0.000050105 0.000101624 10 6 0.000184217 0.000068208 -0.000302008 11 6 0.000050936 -0.000062838 -0.000016208 12 6 -0.000119316 0.000117728 -0.000054032 13 6 0.000017108 0.000044529 0.000107578 14 6 -0.000012725 -0.000080817 -0.000111560 15 6 0.000225152 -0.000090054 -0.000167444 16 6 -0.000039973 0.000111714 -0.000051908 17 6 -0.000050332 0.000027088 -0.000018633 18 6 -0.000074220 0.000189785 -0.000013538 19 6 0.000162814 0.000025931 -0.000007000 20 6 0.000079739 -0.000044218 0.000095005 21 6 -0.000070745 0.000148507 0.000171932 22 6 0.000169157 -0.000038715 0.000004634 23 6 -0.000485366 -0.000088346 -0.000225510 24 6 0.000164253 -0.000055852 0.000026348 25 6 -0.000372471 0.000562716 -0.000396000 26 6 0.000010155 0.000103627 -0.000211663 27 6 -0.000025711 0.000043747 -0.000099220 28 6 -0.000291302 -0.000033127 -0.000020884 29 6 0.000004281 -0.000113002 0.000341793 30 6 0.000074296 0.000053536 -0.000121550 31 6 0.000326754 0.000074660 -0.000125700 32 1 -0.000046756 -0.000068615 0.000113240 33 1 0.000011616 -0.000048971 -0.000051374 34 1 -0.000135602 -0.000084773 0.000063857 35 1 -0.000020394 0.000051362 0.000144884 36 1 -0.000075729 0.000014010 -0.000017480 37 1 -0.000010489 -0.000017308 -0.000000201 38 1 0.000162231 0.000191750 -0.000124964 39 1 0.000080538 -0.000003344 0.000056491 40 1 -0.000005825 0.000005716 -0.000032937 41 1 -0.000040081 0.000000834 0.000028511 42 1 -0.000017842 -0.000054857 0.000046661 43 1 0.000041578 0.000001540 -0.000063416 44 1 -0.000012752 0.000048833 -0.000029400 45 1 -0.000046309 -0.000052498 0.000072465 46 1 -0.000087208 -0.000044494 0.000064083 47 1 0.000060568 0.000023767 -0.000050685 48 1 0.000057068 0.000018755 -0.000018614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687090 RMS 0.000175054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694579 RMS 0.000148351 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= -8.76D-06 DEPred=-2.76D-05 R= 3.17D-01 Trust test= 3.17D-01 RLast= 7.22D-02 DXMaxT set to 3.04D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00265 0.00364 0.00630 0.00679 0.00907 Eigenvalues --- 0.01007 0.01098 0.01251 0.01477 0.01529 Eigenvalues --- 0.01579 0.01636 0.01711 0.01734 0.01787 Eigenvalues --- 0.02000 0.02093 0.02102 0.02149 0.02154 Eigenvalues --- 0.02164 0.02183 0.02185 0.02194 0.02203 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02270 Eigenvalues --- 0.02273 0.02286 0.02325 0.02396 0.02493 Eigenvalues --- 0.02559 0.02566 0.02664 0.03947 0.04747 Eigenvalues --- 0.04993 0.05441 0.05629 0.05647 0.05713 Eigenvalues --- 0.05903 0.06590 0.07271 0.09188 0.12651 Eigenvalues --- 0.14375 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16038 0.16145 0.16842 Eigenvalues --- 0.17069 0.18179 0.19968 0.21697 0.22050 Eigenvalues --- 0.22311 0.22566 0.23121 0.23597 0.23832 Eigenvalues --- 0.23965 0.24136 0.24729 0.24845 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25152 0.25315 Eigenvalues --- 0.26550 0.28006 0.28809 0.29190 0.29534 Eigenvalues --- 0.29974 0.31732 0.32872 0.33966 0.34322 Eigenvalues --- 0.34457 0.34567 0.34591 0.34887 0.35159 Eigenvalues --- 0.35373 0.35455 0.35481 0.35509 0.35547 Eigenvalues --- 0.35613 0.35696 0.35829 0.35956 0.36045 Eigenvalues --- 0.36855 0.38539 0.39770 0.41879 0.42496 Eigenvalues --- 0.42995 0.43570 0.44938 0.45817 0.45910 Eigenvalues --- 0.46555 0.46844 0.47375 0.47519 0.47637 Eigenvalues --- 0.47920 0.48182 0.48241 0.49284 0.52584 Eigenvalues --- 0.53018 0.53472 0.54768 0.56859 0.59670 Eigenvalues --- 0.61827 0.65468 1.29592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.80910304D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33398 0.43637 0.20556 0.06200 -0.03791 Iteration 1 RMS(Cart)= 0.01338865 RMS(Int)= 0.00002295 Iteration 2 RMS(Cart)= 0.00005976 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29711 0.00004 0.00052 -0.00036 0.00016 3.29726 R2 3.24110 0.00022 0.00002 0.00050 0.00052 3.24162 R3 2.55388 0.00015 0.00003 0.00028 0.00031 2.55419 R4 2.53328 -0.00035 -0.00014 -0.00036 -0.00050 2.53278 R5 2.65910 0.00014 0.00037 -0.00046 -0.00009 2.65902 R6 1.83924 0.00016 0.00005 0.00003 0.00008 1.83932 R7 2.54879 0.00050 0.00074 -0.00052 0.00022 2.54901 R8 2.74169 0.00023 -0.00013 0.00017 0.00004 2.74173 R9 2.53510 -0.00004 -0.00019 0.00035 0.00016 2.53526 R10 2.44978 -0.00033 0.00002 -0.00047 -0.00045 2.44933 R11 2.60922 -0.00012 0.00063 -0.00096 -0.00033 2.60888 R12 2.49821 0.00004 -0.00026 0.00036 0.00010 2.49831 R13 2.49965 0.00002 0.00049 -0.00085 -0.00035 2.49930 R14 2.56184 -0.00033 0.00040 -0.00081 -0.00041 2.56143 R15 2.18844 -0.00025 0.00011 -0.00027 -0.00016 2.18828 R16 2.93880 0.00035 0.00153 -0.00120 0.00033 2.93913 R17 2.92458 0.00001 0.00011 -0.00001 0.00010 2.92468 R18 2.89531 -0.00034 0.00020 -0.00091 -0.00070 2.89461 R19 2.89258 -0.00001 0.00048 -0.00064 -0.00015 2.89243 R20 2.84849 0.00008 0.00033 -0.00031 0.00002 2.84851 R21 2.06896 0.00014 -0.00035 0.00073 0.00038 2.06934 R22 2.06496 -0.00001 -0.00000 0.00002 0.00001 2.06497 R23 2.05949 0.00013 -0.00003 0.00023 0.00020 2.05969 R24 2.63379 -0.00028 -0.00013 -0.00029 -0.00042 2.63337 R25 2.63730 -0.00010 0.00052 -0.00080 -0.00028 2.63702 R26 2.06085 -0.00010 -0.00005 -0.00011 -0.00016 2.06069 R27 2.06420 0.00007 -0.00011 0.00027 0.00016 2.06436 R28 2.06363 0.00001 -0.00009 0.00013 0.00004 2.06367 R29 2.61535 -0.00006 -0.00013 0.00006 -0.00007 2.61528 R30 2.63061 0.00003 -0.00015 0.00018 0.00002 2.63064 R31 2.04772 0.00001 -0.00007 0.00013 0.00006 2.04777 R32 2.58584 -0.00006 -0.00021 0.00019 -0.00002 2.58582 R33 2.78730 0.00002 0.00029 -0.00033 -0.00004 2.78726 R34 2.62022 0.00008 0.00027 -0.00019 0.00007 2.62029 R35 2.04597 -0.00002 0.00012 -0.00018 -0.00007 2.04590 R36 2.61801 0.00002 0.00030 -0.00030 -0.00000 2.61801 R37 2.04694 -0.00001 0.00015 -0.00020 -0.00005 2.04689 R38 2.04303 0.00006 0.00009 -0.00002 0.00007 2.04310 R39 2.04075 -0.00002 0.00018 -0.00027 -0.00009 2.04066 R40 2.64831 -0.00016 0.00024 -0.00056 -0.00033 2.64799 R41 2.64708 -0.00008 0.00085 -0.00116 -0.00031 2.64677 R42 2.04170 0.00006 0.00017 -0.00014 0.00003 2.04174 R43 2.61895 -0.00007 -0.00020 0.00016 -0.00004 2.61891 R44 2.04928 0.00009 -0.00005 0.00023 0.00018 2.04946 R45 2.62073 0.00002 -0.00037 0.00047 0.00010 2.62083 R46 2.04762 0.00004 -0.00025 0.00038 0.00013 2.04776 R47 2.64591 -0.00006 0.00051 -0.00075 -0.00023 2.64568 R48 2.04858 0.00002 0.00006 -0.00003 0.00003 2.04861 R49 2.64416 -0.00010 0.00026 -0.00047 -0.00021 2.64395 R50 2.04874 0.00002 0.00013 -0.00011 0.00002 2.04876 R51 2.71736 0.00011 -0.00038 0.00064 0.00026 2.71762 A1 1.56094 -0.00002 0.00031 -0.00046 -0.00015 1.56079 A2 1.87552 0.00039 0.00141 -0.00072 0.00070 1.87622 A3 2.09688 0.00069 0.00056 0.00015 0.00071 2.09759 A4 1.91372 -0.00043 -0.00015 -0.00045 -0.00060 1.91312 A5 2.26394 -0.00025 -0.00020 0.00016 -0.00003 2.26391 A6 1.94973 0.00022 0.00033 0.00007 0.00040 1.95013 A7 1.79200 0.00050 0.00152 -0.00087 0.00065 1.79265 A8 1.79036 0.00057 0.00205 -0.00141 0.00064 1.79100 A9 1.87030 -0.00010 0.00126 -0.00054 0.00072 1.87102 A10 1.90077 0.00020 0.00145 -0.00048 0.00096 1.90173 A11 1.92904 0.00019 0.00011 0.00047 0.00058 1.92961 A12 1.92120 0.00019 -0.00073 0.00108 0.00035 1.92156 A13 1.91231 -0.00006 -0.00020 -0.00127 -0.00147 1.91085 A14 1.92932 -0.00041 -0.00178 0.00072 -0.00107 1.92826 A15 1.94089 -0.00017 0.00057 -0.00124 -0.00068 1.94022 A16 1.94806 0.00022 0.00066 -0.00002 0.00064 1.94870 A17 1.85828 -0.00001 -0.00047 0.00034 -0.00014 1.85815 A18 1.92085 -0.00002 0.00035 -0.00038 -0.00003 1.92083 A19 1.91142 0.00004 -0.00054 0.00058 0.00004 1.91146 A20 1.88215 -0.00006 -0.00065 0.00083 0.00018 1.88233 A21 1.92717 0.00039 0.00013 0.00064 0.00077 1.92793 A22 1.89815 0.00010 0.00040 0.00060 0.00100 1.89915 A23 1.87866 -0.00030 -0.00064 -0.00024 -0.00088 1.87777 A24 1.89426 -0.00011 0.00093 -0.00125 -0.00032 1.89394 A25 1.95366 -0.00017 -0.00074 0.00003 -0.00071 1.95295 A26 1.91128 0.00010 -0.00006 0.00026 0.00020 1.91148 A27 2.13334 -0.00048 -0.00053 -0.00022 -0.00075 2.13259 A28 2.11481 0.00032 0.00051 -0.00006 0.00046 2.11526 A29 2.03504 0.00016 0.00001 0.00028 0.00029 2.03533 A30 1.91846 -0.00018 0.00021 -0.00117 -0.00096 1.91750 A31 1.92899 -0.00001 0.00023 -0.00033 -0.00010 1.92890 A32 1.91853 0.00004 -0.00020 0.00047 0.00027 1.91880 A33 1.90277 0.00008 -0.00004 0.00037 0.00033 1.90310 A34 1.89909 0.00006 0.00001 0.00019 0.00021 1.89930 A35 1.89553 0.00001 -0.00023 0.00050 0.00027 1.89580 A36 1.98905 -0.00007 -0.00052 0.00045 -0.00008 1.98897 A37 2.11306 0.00014 0.00015 0.00027 0.00041 2.11347 A38 2.18107 -0.00007 0.00037 -0.00071 -0.00033 2.18074 A39 2.07516 -0.00026 -0.00026 -0.00029 -0.00055 2.07461 A40 2.04789 0.00029 0.00010 0.00054 0.00064 2.04853 A41 2.16011 -0.00003 0.00015 -0.00024 -0.00010 2.16001 A42 2.12762 -0.00010 -0.00008 -0.00015 -0.00023 2.12739 A43 2.06364 -0.00005 -0.00003 -0.00046 -0.00049 2.06315 A44 2.09189 0.00015 0.00011 0.00060 0.00071 2.09261 A45 2.00359 -0.00005 -0.00009 -0.00003 -0.00012 2.00346 A46 2.07635 -0.00007 0.00068 -0.00112 -0.00044 2.07591 A47 2.20321 0.00012 -0.00058 0.00115 0.00056 2.20378 A48 2.04206 0.00002 -0.00009 0.00021 0.00012 2.04218 A49 2.11457 0.00002 0.00003 0.00006 0.00010 2.11467 A50 2.12656 -0.00004 0.00005 -0.00027 -0.00021 2.12634 A51 2.06683 0.00003 -0.00001 0.00020 0.00019 2.06702 A52 2.12456 0.00003 0.00006 0.00010 0.00016 2.12472 A53 2.09180 -0.00006 -0.00005 -0.00030 -0.00035 2.09144 A54 1.92582 -0.00006 -0.00118 0.00123 0.00005 1.92586 A55 2.13927 0.00001 0.00003 0.00001 0.00004 2.13930 A56 2.21807 0.00005 0.00114 -0.00121 -0.00007 2.21800 A57 1.92143 -0.00008 -0.00003 -0.00002 -0.00005 1.92139 A58 2.10946 0.00011 0.00025 0.00008 0.00032 2.10978 A59 2.25225 -0.00003 -0.00022 -0.00007 -0.00028 2.25197 A60 2.06668 0.00002 0.00007 -0.00002 0.00005 2.06674 A61 2.08179 0.00007 -0.00010 0.00032 0.00022 2.08202 A62 2.13471 -0.00008 0.00003 -0.00030 -0.00027 2.13443 A63 2.11786 0.00009 -0.00085 0.00133 0.00048 2.11834 A64 2.08539 -0.00008 0.00057 -0.00100 -0.00043 2.08496 A65 2.07994 -0.00000 0.00028 -0.00033 -0.00005 2.07989 A66 2.00267 -0.00058 -0.00222 0.00151 -0.00071 2.00196 A67 2.12399 0.00030 0.00093 -0.00048 0.00044 2.12443 A68 2.15651 0.00028 0.00130 -0.00103 0.00027 2.15678 A69 2.10623 0.00002 -0.00020 0.00027 0.00007 2.10630 A70 2.09998 -0.00006 0.00014 -0.00042 -0.00028 2.09970 A71 2.07690 0.00004 0.00006 0.00015 0.00021 2.07711 A72 2.10583 -0.00007 -0.00000 -0.00024 -0.00025 2.10558 A73 2.07724 -0.00008 0.00031 -0.00085 -0.00054 2.07670 A74 2.10012 0.00015 -0.00031 0.00110 0.00078 2.10090 A75 2.08662 0.00009 -0.00025 0.00056 0.00031 2.08693 A76 2.10247 0.00004 -0.00023 0.00056 0.00033 2.10280 A77 2.09408 -0.00012 0.00048 -0.00112 -0.00064 2.09344 A78 2.08690 0.00013 -0.00045 0.00101 0.00055 2.08745 A79 2.10316 -0.00001 0.00004 0.00003 0.00007 2.10323 A80 2.09313 -0.00012 0.00042 -0.00104 -0.00062 2.09251 A81 2.10084 -0.00017 0.00063 -0.00127 -0.00064 2.10020 A82 2.09078 0.00005 -0.00030 0.00052 0.00022 2.09100 A83 2.09156 0.00011 -0.00033 0.00075 0.00042 2.09198 A84 3.14145 0.00001 0.00029 -0.00080 -0.00051 3.14094 A85 3.14184 -0.00002 -0.00034 0.00007 -0.00027 3.14156 D1 0.00636 0.00000 0.00021 -0.00072 -0.00051 0.00585 D2 -3.13803 0.00001 -0.00154 0.00239 0.00085 -3.13718 D3 -0.00694 0.00002 0.00022 0.00073 0.00096 -0.00598 D4 3.12576 0.00000 0.00073 -0.00055 0.00018 3.12594 D5 -2.89366 -0.00005 0.00196 -0.00166 0.00030 -2.89336 D6 -0.81590 0.00024 0.00259 -0.00094 0.00165 -0.81426 D7 1.30676 -0.00002 0.00138 -0.00007 0.00131 1.30807 D8 3.02909 -0.00006 0.00084 -0.00173 -0.00089 3.02820 D9 0.01517 -0.00007 -0.00070 -0.00079 -0.00148 0.01369 D10 -1.02093 -0.00013 -0.00429 0.00313 -0.00117 -1.02209 D11 1.05576 0.00003 -0.00283 0.00235 -0.00048 1.05528 D12 3.12499 0.00004 -0.00305 0.00285 -0.00020 3.12479 D13 1.96413 -0.00011 -0.00239 0.00192 -0.00047 1.96367 D14 -2.24236 0.00005 -0.00093 0.00114 0.00021 -2.24214 D15 -0.17313 0.00006 -0.00114 0.00164 0.00050 -0.17263 D16 -0.02111 0.00008 0.00067 0.00096 0.00162 -0.01948 D17 3.12876 0.00004 0.00139 -0.00157 -0.00018 3.12858 D18 -3.01906 -0.00002 -0.00113 0.00202 0.00090 -3.01817 D19 0.13081 -0.00006 -0.00041 -0.00050 -0.00091 0.12990 D20 -0.00382 -0.00003 -0.00057 0.00048 -0.00010 -0.00392 D21 3.14069 -0.00004 0.00125 -0.00277 -0.00152 3.13917 D22 -0.00178 0.00005 0.00077 0.00011 0.00088 -0.00090 D23 -3.13466 0.00001 -0.00019 0.00030 0.00011 -3.13454 D24 -0.00478 0.00004 0.00056 0.00035 0.00091 -0.00388 D25 3.13204 0.00002 0.00043 -0.00022 0.00021 3.13225 D26 0.01675 -0.00004 -0.00028 -0.00069 -0.00097 0.01578 D27 -3.13358 0.00001 -0.00105 0.00198 0.00094 -3.13265 D28 -0.00731 -0.00000 -0.00019 0.00020 0.00001 -0.00730 D29 3.13915 0.00002 -0.00006 0.00078 0.00072 3.13987 D30 -0.92161 0.00001 -0.00306 -0.00287 -0.00593 -0.92754 D31 1.23086 0.00002 -0.00171 -0.00428 -0.00600 1.22486 D32 -3.00265 0.00006 -0.00243 -0.00309 -0.00552 -3.00817 D33 -2.98614 -0.00028 -0.00512 -0.00257 -0.00769 -2.99383 D34 -0.83367 -0.00027 -0.00378 -0.00398 -0.00776 -0.84143 D35 1.21600 -0.00024 -0.00449 -0.00279 -0.00728 1.20872 D36 1.17188 0.00014 -0.00230 -0.00334 -0.00564 1.16624 D37 -2.95884 0.00016 -0.00096 -0.00475 -0.00571 -2.96455 D38 -0.90916 0.00019 -0.00167 -0.00356 -0.00523 -0.91439 D39 1.27985 0.00029 0.01004 0.00144 0.01148 1.29133 D40 -0.79920 0.00001 0.00891 0.00109 0.01000 -0.78921 D41 -2.91067 0.00006 0.00882 0.00159 0.01041 -2.90026 D42 -2.95766 0.00041 0.01199 0.00112 0.01311 -2.94455 D43 1.24647 0.00012 0.01086 0.00077 0.01163 1.25810 D44 -0.86500 0.00018 0.01078 0.00127 0.01205 -0.85295 D45 -0.84264 0.00019 0.01009 0.00072 0.01081 -0.83183 D46 -2.92170 -0.00010 0.00896 0.00037 0.00933 -2.91236 D47 1.25002 -0.00004 0.00888 0.00087 0.00975 1.25977 D48 -3.04747 0.00002 0.00452 0.00040 0.00492 -3.04255 D49 0.09465 -0.00000 0.00218 0.00349 0.00567 0.10033 D50 1.17854 0.00006 0.00304 0.00156 0.00459 1.18313 D51 -1.96253 0.00004 0.00070 0.00465 0.00535 -1.95718 D52 -0.94175 0.00013 0.00523 0.00057 0.00580 -0.93595 D53 2.20037 0.00011 0.00289 0.00367 0.00656 2.20693 D54 1.10554 0.00009 0.00272 -0.00077 0.00196 1.10749 D55 -0.99557 0.00010 0.00249 -0.00026 0.00223 -0.99334 D56 -3.08772 0.00007 0.00275 -0.00097 0.00178 -3.08594 D57 -1.06241 -0.00006 0.00123 0.00041 0.00163 -1.06078 D58 3.11966 -0.00005 0.00099 0.00092 0.00191 3.12157 D59 1.02752 -0.00008 0.00125 0.00021 0.00146 1.02898 D60 -3.12864 0.00000 0.00214 -0.00074 0.00140 -3.12724 D61 1.05343 0.00002 0.00191 -0.00023 0.00168 1.05511 D62 -1.03871 -0.00001 0.00217 -0.00094 0.00123 -1.03748 D63 1.86479 0.00004 0.00095 -0.00145 -0.00050 1.86428 D64 -1.27992 0.00005 -0.00100 0.00201 0.00102 -1.27891 D65 -2.25460 -0.00003 0.00240 -0.00334 -0.00094 -2.25554 D66 0.88387 -0.00002 0.00045 0.00013 0.00058 0.88445 D67 -0.17045 -0.00003 0.00155 -0.00235 -0.00080 -0.17125 D68 2.96803 -0.00002 -0.00040 0.00111 0.00072 2.96875 D69 0.00717 0.00000 0.00009 0.00009 0.00018 0.00734 D70 3.13979 0.00000 -0.00082 0.00135 0.00053 3.14032 D71 -3.13493 0.00002 0.00233 -0.00287 -0.00055 -3.13547 D72 -0.00231 0.00002 0.00142 -0.00161 -0.00019 -0.00250 D73 3.14146 -0.00001 0.00053 -0.00119 -0.00066 3.14080 D74 0.00868 0.00001 0.00044 -0.00091 -0.00047 0.00821 D75 0.00036 -0.00003 -0.00168 0.00174 0.00006 0.00042 D76 -3.13242 -0.00001 -0.00177 0.00202 0.00025 -3.13217 D77 3.13547 -0.00001 -0.00116 0.00163 0.00047 3.13594 D78 -0.00437 -0.00000 -0.00086 0.00131 0.00045 -0.00392 D79 0.00272 -0.00000 -0.00026 0.00039 0.00013 0.00285 D80 -3.13712 0.00000 0.00004 0.00007 0.00011 -3.13702 D81 0.00100 0.00002 0.00081 -0.00069 0.00013 0.00113 D82 -3.13958 0.00000 0.00047 -0.00066 -0.00019 -3.13977 D83 3.13365 -0.00000 0.00090 -0.00097 -0.00007 3.13358 D84 -0.00694 -0.00002 0.00056 -0.00094 -0.00038 -0.00732 D85 0.00649 -0.00004 -0.00060 -0.00064 -0.00124 0.00525 D86 -3.12526 -0.00002 -0.00116 0.00077 -0.00039 -3.12565 D87 3.13863 -0.00001 0.00044 -0.00086 -0.00042 3.13821 D88 0.00688 0.00001 -0.00012 0.00055 0.00043 0.00731 D89 -2.95261 0.00001 0.00080 -0.00067 0.00013 -2.95248 D90 0.18857 0.00002 0.00124 -0.00096 0.00028 0.18885 D91 0.19879 -0.00003 -0.00027 -0.00045 -0.00073 0.19807 D92 -2.94322 -0.00002 0.00017 -0.00074 -0.00057 -2.94379 D93 3.14061 0.00001 0.00045 -0.00032 0.00013 3.14074 D94 -0.00121 -0.00001 -0.00071 0.00078 0.00007 -0.00113 D95 -0.00275 0.00001 0.00014 0.00001 0.00015 -0.00259 D96 3.13863 -0.00001 -0.00102 0.00111 0.00009 3.13872 D97 3.14080 -0.00002 -0.00072 0.00047 -0.00025 3.14055 D98 -0.00057 0.00000 0.00045 -0.00064 -0.00019 -0.00077 D99 -0.00178 -0.00001 -0.00039 0.00044 0.00005 -0.00173 D100 3.14003 0.00001 0.00078 -0.00067 0.00011 3.14015 D101 -3.13369 0.00001 0.00022 0.00005 0.00027 -3.13342 D102 0.02113 0.00001 -0.00006 0.00058 0.00052 0.02165 D103 0.00832 0.00000 -0.00023 0.00034 0.00012 0.00844 D104 -3.12004 0.00001 -0.00051 0.00087 0.00036 -3.11968 D105 3.13545 -0.00001 -0.00014 -0.00016 -0.00030 3.13515 D106 -0.00326 -0.00001 0.00002 -0.00047 -0.00044 -0.00370 D107 -0.00655 -0.00000 0.00029 -0.00044 -0.00015 -0.00670 D108 3.13792 -0.00000 0.00046 -0.00075 -0.00029 3.13763 D109 -0.00464 0.00000 0.00005 -0.00003 0.00002 -0.00462 D110 -3.13938 0.00000 -0.00012 0.00015 0.00004 -3.13935 D111 3.12390 -0.00000 0.00033 -0.00056 -0.00023 3.12367 D112 -0.01085 -0.00000 0.00016 -0.00037 -0.00021 -0.01106 D113 0.00114 0.00000 -0.00018 0.00023 0.00005 0.00120 D114 -3.13886 0.00000 0.00009 -0.00008 0.00001 -3.13885 D115 3.13982 0.00000 -0.00035 0.00054 0.00019 3.14001 D116 -0.00018 0.00000 -0.00008 0.00023 0.00015 -0.00004 D117 -0.00089 -0.00000 0.00007 -0.00018 -0.00011 -0.00101 D118 -3.13910 -0.00000 -0.00019 0.00008 -0.00011 -3.13921 D119 3.13389 -0.00000 0.00023 -0.00036 -0.00013 3.13376 D120 -0.00432 -0.00000 -0.00003 -0.00010 -0.00013 -0.00444 D121 0.00263 0.00000 -0.00000 0.00008 0.00008 0.00271 D122 3.14083 0.00000 0.00026 -0.00018 0.00007 3.14091 D123 -3.14055 0.00000 -0.00027 0.00039 0.00012 -3.14042 D124 -0.00234 0.00000 -0.00001 0.00013 0.00012 -0.00222 Item Value Threshold Converged? Maximum Force 0.000695 0.000002 NO RMS Force 0.000148 0.000001 NO Maximum Displacement 0.078366 0.000006 NO RMS Displacement 0.013382 0.000004 NO Predicted change in Energy=-1.396089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757167 -1.556252 2.614187 2 9 0 -3.555855 -0.920069 1.742130 3 9 0 -6.938804 -0.983383 -1.489851 4 8 0 -0.781585 0.300847 -1.222462 5 7 0 -2.199856 2.004532 0.781839 6 7 0 1.567947 -1.038837 0.240135 7 7 0 -1.988459 2.742079 -0.327577 8 7 0 -3.825711 3.467039 0.759537 9 7 0 8.691566 0.789855 -1.731443 10 6 0 -1.505518 -0.181974 -0.116700 11 6 0 -0.868434 -1.540544 0.292482 12 6 0 -1.385208 0.833230 1.045271 13 6 0 -2.975441 -0.398564 -0.489133 14 6 0 -0.785147 -2.493956 -0.902015 15 6 0 0.498019 -1.353305 0.900678 16 6 0 -3.934513 -0.761866 0.454315 17 6 0 -3.419059 -0.240766 -1.802748 18 6 0 2.667829 -0.934890 1.068030 19 6 0 -5.270305 -0.964378 0.154383 20 6 0 -4.751124 -0.434816 -2.157455 21 6 0 -3.303608 2.439534 1.408260 22 6 0 2.415302 -1.177781 2.390767 23 6 0 -5.651757 -0.793356 -1.167698 24 6 0 3.971739 -0.573944 0.480640 25 6 0 -2.987322 3.607585 -0.296204 26 6 0 5.157388 -0.671127 1.221117 27 6 0 4.029512 -0.124654 -0.844692 28 6 0 6.373730 -0.318999 0.657955 29 6 0 5.241435 0.228490 -1.419127 30 6 0 6.416940 0.133036 -0.666389 31 6 0 7.676775 0.496963 -1.256737 32 1 0 -1.521039 -1.970914 1.059307 33 1 0 -0.340450 1.142260 1.129279 34 1 0 -1.716478 0.407910 1.992550 35 1 0 -0.124753 -2.077400 -1.663257 36 1 0 -1.775142 -2.651016 -1.336303 37 1 0 -0.388030 -3.459275 -0.581039 38 1 0 -1.017836 1.237657 -1.340516 39 1 0 -2.693006 0.032819 -2.559229 40 1 0 -5.981044 -1.242161 0.922372 41 1 0 -5.092466 -0.313276 -3.178223 42 1 0 -3.673537 1.986587 2.317604 43 1 0 3.094734 -1.147185 3.229551 44 1 0 -3.107408 4.364338 -1.057950 45 1 0 5.136538 -1.036065 2.242186 46 1 0 3.111282 -0.054171 -1.415770 47 1 0 7.289292 -0.397432 1.233128 48 1 0 5.283302 0.578410 -2.444408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446051 0.000000 3 F 8.740668 4.679108 0.000000 4 O 4.531715 4.239812 6.295402 0.000000 5 N 4.978018 3.363655 6.045315 2.988521 0.000000 6 N 2.561485 5.340734 8.681057 3.074776 4.873590 7 N 5.887961 4.489070 6.303639 2.866527 1.348877 8 N 7.048117 4.503890 5.878549 4.818692 2.186968 9 N 9.345770 12.844800 15.732489 9.499410 11.243447 10 C 3.803436 2.864247 5.661130 1.407090 2.463794 11 C 2.834279 3.115879 6.351105 2.386067 3.818339 12 C 3.572239 2.876000 6.369408 2.406326 1.450860 13 C 4.990310 2.363764 4.129370 2.416599 2.826972 14 C 3.952429 4.140706 6.363558 2.813116 5.007310 15 C 1.744837 4.162887 7.820346 2.980156 4.309028 16 C 5.225701 1.351620 3.585334 3.725841 3.281656 17 C 6.219380 3.611970 3.610815 2.754332 3.634269 18 C 2.535216 6.260101 9.941453 4.321094 5.693545 19 C 6.536924 2.337145 2.342596 4.862623 4.316918 20 C 7.373429 4.107420 2.352140 4.143990 4.593347 21 C 5.823268 3.385561 5.773219 4.225551 1.341603 22 C 1.715392 6.011810 10.128982 5.045974 5.832276 23 C 7.480573 3.588309 1.340292 4.991879 4.852266 24 C 3.981259 7.640408 11.094613 5.124442 6.695360 25 C 7.011190 4.997768 6.173815 4.081390 2.086159 26 C 4.699578 8.732355 12.400190 6.495168 7.840992 27 C 4.972077 8.053702 11.020780 4.844627 6.781155 28 C 6.074818 10.006666 13.501038 7.424197 8.883722 29 C 6.289800 9.418335 12.240582 6.026665 7.960615 30 C 6.756397 10.313420 13.427597 7.221921 8.935828 31 C 8.190282 11.712094 14.692205 8.460702 10.196881 32 H 2.789233 2.389769 6.068410 3.303658 4.042518 33 H 3.269814 3.868800 7.410565 2.536387 2.078850 34 H 3.219206 2.282442 6.429269 3.349894 2.061232 35 H 4.398398 4.970768 6.903494 2.506349 5.191022 36 H 4.818451 3.955233 5.428442 3.116667 5.132352 37 H 3.891328 4.677584 7.061772 3.834687 5.915516 38 H 5.157153 4.538725 6.325597 0.973326 2.547481 39 H 6.418182 4.489342 4.494779 2.347832 3.910701 40 H 6.954451 2.580173 2.608273 5.832286 4.985795 41 H 8.325575 5.190302 2.590098 4.773452 5.424160 42 H 5.680740 2.965412 5.829186 4.872081 2.128528 43 H 2.451576 6.818675 11.089250 6.078080 6.630030 44 H 7.966989 5.997208 6.592742 4.684920 3.126845 45 H 4.425819 8.707538 12.639018 6.986795 8.074684 46 H 4.902923 7.427841 10.093223 3.913799 6.105402 47 H 6.776344 10.869657 14.498161 8.465020 9.798827 48 H 7.115621 9.894606 12.358408 6.192984 8.272856 6 7 8 9 10 6 N 0.000000 7 N 5.221652 0.000000 8 N 7.047286 2.254524 0.000000 9 N 7.614275 10.947372 13.040496 0.000000 10 C 3.210567 2.971159 4.412072 10.369782 0.000000 11 C 2.488052 4.469876 5.834339 10.045926 1.555320 12 C 3.588036 2.427412 3.602034 10.452435 1.547672 13 C 4.645875 3.296039 4.150303 11.792995 1.531760 14 C 2.993148 5.403148 6.894870 10.063770 2.545764 15 C 1.296131 4.946044 6.476903 8.868789 2.534016 16 C 5.513588 4.083640 4.241301 12.907488 2.561708 17 C 5.447984 3.622170 4.525316 12.154609 2.551050 18 C 1.380562 6.094984 7.851000 6.862741 4.403100 19 C 6.839196 4.973995 4.700055 14.197448 3.854771 20 C 6.785569 4.590581 4.958800 13.505082 3.842209 21 C 6.098822 2.198700 1.322574 12.508533 3.525753 22 C 2.315714 6.492134 7.948931 7.762455 4.759397 23 C 7.359782 5.159928 5.019924 14.441444 4.320843 24 C 2.460119 6.868274 8.786783 5.387952 5.523659 25 C 6.528964 1.322048 1.355448 12.099419 4.072925 26 C 3.739200 8.069173 9.901189 4.831408 6.813468 27 C 2.841105 6.685921 8.785120 4.832950 5.582993 28 C 4.877323 8.959223 10.879935 3.508725 7.918422 29 C 4.225373 7.731816 9.871571 3.509427 6.883762 30 C 5.070286 8.807532 10.865575 2.596089 7.947750 31 C 6.474340 9.965973 12.049643 1.157987 9.277669 32 H 3.328911 4.935001 5.913772 10.941090 2.140921 33 H 3.031459 2.719887 4.205752 9.480783 2.159500 34 H 3.993932 3.302319 3.915029 11.060805 2.200319 35 H 2.750773 5.337117 7.092800 9.271100 2.809091 36 H 4.032434 5.490766 6.784392 11.024868 2.767002 37 H 3.218492 6.409556 7.847841 10.090471 3.493579 38 H 3.790403 2.057046 4.155060 9.727581 1.936726 39 H 5.209665 3.580049 4.908268 11.439704 2.724373 40 H 7.582484 5.777308 5.181558 15.048499 4.715294 41 H 7.521484 5.205404 5.603694 13.903583 4.717664 42 H 6.398611 3.226025 2.154638 13.066091 3.915201 43 H 3.358485 7.322458 8.676669 7.725809 5.769866 44 H 7.262112 2.101717 2.150433 12.346915 4.911308 45 H 4.091828 8.464257 10.138940 5.635773 7.100052 46 H 2.468496 5.916970 8.077918 5.652575 4.797787 47 H 5.842193 9.918114 11.777169 3.487794 8.900401 48 H 4.860670 7.876607 10.078867 3.488452 7.216958 11 12 13 14 15 11 C 0.000000 12 C 2.543334 0.000000 13 C 2.520817 2.529931 0.000000 14 C 1.530606 3.901559 3.059170 0.000000 15 C 1.507367 2.889357 3.861091 2.489438 0.000000 16 C 3.167549 3.064721 1.393521 3.841649 4.494038 17 C 3.547549 3.660770 1.395451 3.581296 4.887715 18 C 3.670619 4.421976 5.878681 4.270223 2.216112 19 C 4.441566 4.372535 2.449625 4.855124 5.829390 20 C 4.722299 4.816097 2.436733 4.641677 6.144046 21 C 4.797505 2.528286 3.429664 6.001611 5.394037 22 C 3.913735 4.505375 6.161259 4.776778 2.434573 23 C 5.056738 5.074097 2.789083 5.162027 6.512409 24 C 4.939332 5.567390 7.016732 5.312829 3.584769 25 C 5.598166 3.473236 4.010810 6.515012 6.179851 26 C 6.158634 6.715621 8.315175 6.568418 4.719933 27 C 5.223771 5.814524 7.019317 5.366360 4.126420 28 C 7.353548 7.853582 9.419614 7.642870 5.970986 29 C 6.587077 7.095869 8.293077 6.633160 5.512129 30 C 7.536377 8.018326 9.409082 7.669854 6.300677 31 C 8.920320 9.355845 10.717317 8.981957 7.720911 32 H 1.095050 2.807467 2.642959 2.159142 2.117357 33 H 2.859446 1.092737 3.454934 4.188791 2.642562 34 H 2.721375 1.089943 2.897264 4.203179 3.032831 35 H 2.160137 4.170927 3.510481 1.090472 2.736042 36 H 2.169841 4.238386 2.689230 1.092412 3.443167 37 H 2.162257 4.697323 4.008876 1.092048 2.723174 38 H 3.226050 2.447550 2.689663 3.764487 3.746178 39 H 3.733201 3.917067 2.133345 3.573636 4.906622 40 H 5.159901 5.044211 3.426026 5.647364 6.480053 41 H 5.603073 5.735515 3.423489 5.337554 6.998044 42 H 4.940686 2.861034 3.748874 6.227681 5.528511 43 H 4.948515 5.363115 7.157937 5.825556 3.494147 44 H 6.457887 4.456258 4.798563 7.242472 7.037526 45 H 6.333683 6.889125 8.583164 6.861327 4.839023 46 H 4.578818 5.202175 6.166479 4.625868 3.725967 47 H 8.290959 8.763376 10.408214 8.611087 6.866266 48 H 7.058639 7.530724 8.543091 6.974560 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373094 0.000000 18 C 6.633061 6.765603 0.000000 19 C 1.383948 2.789460 7.990594 0.000000 20 C 2.755932 1.392074 8.105226 2.427875 0.000000 21 C 3.399561 4.184246 6.867353 4.126345 4.803281 22 C 6.651539 7.245919 1.368357 8.007216 8.520328 23 C 2.362382 2.386123 8.615917 1.386597 1.385391 24 C 7.908529 7.742659 1.474955 9.256040 9.114124 25 C 4.533493 4.155223 7.380782 5.130097 4.787093 26 C 9.124630 9.104088 2.508169 10.486215 10.471352 27 C 8.094390 7.510830 2.483781 9.390947 8.883643 28 C 10.319761 10.097519 3.779046 11.672774 11.476163 29 C 9.417463 8.681678 3.763356 10.695586 10.041730 30 C 10.450330 9.908477 4.266674 11.767314 11.281462 31 C 11.803997 11.133728 5.704760 13.105482 12.495286 32 H 2.766345 3.845420 4.315094 3.986101 4.810468 33 H 4.122931 4.470724 3.656234 5.449020 5.722222 34 H 2.941806 4.209971 4.677606 4.229861 5.209780 35 H 4.552912 3.774272 4.069861 5.569500 4.934128 36 H 3.382024 2.954546 5.335344 4.157290 3.800303 37 H 4.574441 4.586776 4.293043 5.531904 5.537963 38 H 3.965667 2.857493 4.909702 5.016690 4.171570 39 H 3.354745 1.083635 6.544617 3.873056 2.148478 40 H 2.153614 3.872059 8.655555 1.082645 3.413186 41 H 3.838935 2.167366 8.867876 3.400267 1.083168 42 H 3.330758 4.690753 7.092911 3.992166 5.201013 43 H 7.567081 8.281010 2.213480 8.914256 9.543835 44 H 5.408236 4.675343 8.121266 5.877337 5.190625 45 H 9.249629 9.496960 2.735582 10.614446 10.839014 46 H 7.324021 6.544458 2.672373 8.575830 7.906480 47 H 11.256694 11.131481 4.655539 12.618581 12.508760 48 H 9.755360 8.764352 4.633357 10.977820 10.089533 21 22 23 24 25 21 C 0.000000 22 C 6.837852 0.000000 23 C 4.754045 8.825412 0.000000 24 C 7.929200 2.536869 9.766107 0.000000 25 C 2.090354 7.701161 5.217949 8.155808 0.000000 26 C 9.016634 3.023874 11.070637 1.401254 9.324480 27 C 8.088603 3.766025 9.709710 1.400608 7.966580 28 C 10.090754 4.405598 12.172525 2.421981 10.195968 29 C 9.268257 4.947719 10.943904 2.421805 8.966140 30 C 10.203585 5.203609 12.114576 2.791863 10.032430 31 C 11.464929 6.617564 13.391139 4.229965 11.149957 32 H 4.769839 4.230441 4.838288 5.697105 5.925120 33 H 3.246699 3.816820 6.101860 4.686264 3.887899 34 H 2.643458 4.443490 5.188124 5.967054 4.134170 35 H 6.319970 4.867885 5.695798 4.861885 6.510160 36 H 5.981851 5.798387 4.302032 6.375120 6.459201 37 H 6.874143 4.679264 5.929428 5.334781 7.535115 38 H 3.771609 5.616337 5.062421 5.611984 3.253616 39 H 4.680394 7.215457 3.372407 7.350360 4.241092 40 H 4.578169 8.524023 2.162926 9.984966 5.828151 41 H 5.640372 9.387630 2.141376 9.778294 5.301963 42 H 1.081163 6.862401 4.877373 8.269281 3.151273 43 H 7.557806 1.079871 9.796025 2.941812 8.487060 44 H 3.134575 8.550383 5.752179 8.767452 1.080440 45 H 9.165767 2.728972 11.316958 2.161795 9.695567 46 H 7.439390 4.029468 8.797659 2.146374 7.201032 47 H 10.967615 5.069995 13.167820 3.406398 11.134981 48 H 9.593844 5.889699 11.094469 3.406467 9.066085 26 27 28 29 30 26 C 0.000000 27 C 2.416258 0.000000 28 C 1.385869 2.791250 0.000000 29 C 2.790567 1.386883 2.428189 0.000000 30 C 2.407453 2.407905 1.400032 1.399120 0.000000 31 C 3.721761 3.722730 2.455558 2.455469 1.438102 32 H 6.805661 6.151626 8.075722 7.530676 8.391433 33 H 5.789908 4.959657 6.887499 6.203772 7.064366 34 H 7.000676 6.430394 8.231707 7.751406 8.561425 35 H 6.180472 4.662744 7.121115 5.845743 6.976641 36 H 7.649858 6.349661 8.707438 7.584904 8.678130 37 H 6.463218 5.541108 7.557634 6.781805 7.695427 38 H 6.952611 5.251424 7.813597 6.340589 7.546557 39 H 8.741581 6.939501 9.627032 8.018321 9.305052 40 H 11.157061 10.226562 12.392037 11.558091 12.574790 41 H 11.159827 9.417612 12.090903 10.496544 11.788762 42 H 9.287140 8.590368 10.441156 9.825008 10.684455 43 H 2.918044 4.303351 4.248625 5.301982 5.277724 44 H 9.942681 8.433988 10.713074 9.324101 10.429306 45 H 1.084526 3.403673 2.134154 3.874960 3.386153 46 H 3.394165 1.083625 3.874794 2.148827 3.394700 47 H 2.149434 3.875295 1.084080 3.408805 2.156516 48 H 3.874696 2.150670 3.408670 1.084158 2.155190 31 32 33 34 35 31 C 0.000000 32 H 9.800728 0.000000 33 H 8.389599 3.330246 0.000000 34 H 9.939769 2.562800 1.782684 0.000000 35 H 8.225354 3.061586 4.267434 4.698434 0.000000 36 H 9.962672 2.503209 4.746196 4.521254 1.777559 37 H 9.008299 2.487903 4.909335 4.831486 1.774849 38 H 8.726505 4.038229 2.562779 3.505126 3.448385 39 H 10.461561 4.299099 4.513365 4.670438 3.442631 40 H 13.939479 4.521225 6.127363 4.696226 6.455946 41 H 12.938396 5.784420 6.576838 6.217258 5.485018 42 H 11.992684 4.677432 3.637921 2.535342 6.705006 43 H 6.620053 5.166609 4.631759 5.205406 5.930427 44 H 11.458390 6.865476 4.777218 5.185900 7.124508 45 H 4.587531 6.826162 5.998422 7.007940 6.634611 46 H 4.601387 5.590914 4.452323 5.927684 3.824478 47 H 2.673857 8.951424 7.784241 9.073544 8.135073 48 H 2.673183 8.066854 6.686984 8.289306 6.075408 36 37 38 39 40 36 H 0.000000 37 H 1.774200 0.000000 38 H 3.961731 4.799440 0.000000 39 H 3.088849 4.628268 2.396475 0.000000 40 H 4.977560 6.201423 5.991961 4.955635 0.000000 41 H 4.456718 6.226909 4.731297 2.502068 4.297357 42 H 6.201799 6.989571 4.582083 5.344357 4.206671 43 H 6.842823 5.656500 6.594407 8.270448 9.364926 44 H 7.146160 8.296468 3.771245 4.603002 6.603960 45 H 7.948898 6.660586 7.475419 9.246505 11.197546 46 H 5.534172 4.953453 4.327135 5.916488 9.463014 47 H 9.687341 8.462113 8.849041 10.687065 13.300826 48 H 7.840837 7.206875 6.430981 7.995770 11.896856 41 42 43 44 45 41 H 0.000000 42 H 6.124283 0.000000 43 H 10.430015 7.514098 0.000000 44 H 5.506004 4.167561 9.339492 0.000000 45 H 11.598956 9.314480 2.270728 10.393166 0.000000 46 H 8.394931 8.008530 4.772207 7.636974 4.294930 47 H 13.144391 11.271347 4.705545 11.662541 2.461788 48 H 10.439834 10.241322 6.321497 9.309110 4.959055 46 47 48 46 H 0.000000 47 H 4.958856 0.000000 48 H 2.485141 4.301225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2892397 0.0618077 0.0598524 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0388431147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000054 0.001017 -0.000723 Rot= 1.000000 -0.000017 0.000033 0.000047 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= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1346 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1670 1514. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074463 A.U. after 9 cycles NFock= 9 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 -0.000031706 -0.000028997 -0.000006105 2 9 0.000027857 0.000002657 0.000082778 3 9 0.000139485 0.000035844 0.000047246 4 8 -0.000053993 0.000164138 0.000006657 5 7 0.000091510 -0.000105629 0.000118856 6 7 -0.000074565 -0.000100336 0.000136736 7 7 -0.000143969 0.000019068 -0.000028964 8 7 0.000336917 -0.000212202 -0.000028952 9 7 -0.000058700 -0.000006116 0.000002570 10 6 0.000019483 0.000075708 -0.000041105 11 6 0.000014450 -0.000092569 0.000003927 12 6 -0.000045141 0.000059281 0.000081161 13 6 -0.000036113 0.000024469 -0.000007185 14 6 -0.000017772 -0.000110400 -0.000083831 15 6 -0.000025788 0.000114001 -0.000036324 16 6 -0.000081196 -0.000006398 -0.000069933 17 6 -0.000052728 0.000019062 -0.000057327 18 6 -0.000029790 0.000011901 0.000038963 19 6 0.000117292 0.000015557 0.000074190 20 6 0.000061537 -0.000014535 0.000035485 21 6 -0.000181771 -0.000115788 0.000186988 22 6 0.000072861 0.000033864 -0.000003548 23 6 -0.000212624 -0.000046719 -0.000120655 24 6 0.000087592 -0.000055709 0.000062528 25 6 -0.000022117 0.000272748 -0.000246186 26 6 0.000064720 0.000034665 -0.000030923 27 6 0.000023766 0.000077815 -0.000195379 28 6 -0.000111856 -0.000049096 0.000086992 29 6 -0.000056849 -0.000042557 0.000095858 30 6 0.000025114 0.000045291 -0.000128641 31 6 0.000054760 0.000004364 0.000029496 32 1 -0.000011678 0.000001890 0.000024661 33 1 0.000028348 -0.000019014 -0.000010204 34 1 0.000005571 -0.000002079 -0.000007986 35 1 0.000009955 0.000019353 0.000020387 36 1 0.000040263 -0.000027702 0.000005120 37 1 0.000003133 0.000007828 -0.000019851 38 1 -0.000037514 -0.000020930 -0.000052099 39 1 0.000036664 0.000028685 0.000029689 40 1 -0.000018934 -0.000002940 -0.000004872 41 1 -0.000021243 0.000001955 -0.000007539 42 1 -0.000003006 -0.000022878 0.000021762 43 1 0.000038664 -0.000005189 -0.000011984 44 1 0.000008508 0.000020787 -0.000024954 45 1 -0.000012968 -0.000012282 0.000027729 46 1 0.000004257 -0.000006600 0.000028388 47 1 0.000022148 -0.000000106 0.000004551 48 1 0.000007166 0.000015838 -0.000028173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336917 RMS 0.000077207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320082 RMS 0.000052436 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= -1.30D-05 DEPred=-1.40D-05 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 5.1206D-01 1.2452D-01 Trust test= 9.30D-01 RLast= 4.15D-02 DXMaxT set to 3.04D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00309 0.00376 0.00611 0.00680 0.00925 Eigenvalues --- 0.01000 0.01097 0.01266 0.01483 0.01520 Eigenvalues --- 0.01579 0.01639 0.01709 0.01733 0.01788 Eigenvalues --- 0.02001 0.02091 0.02103 0.02149 0.02154 Eigenvalues --- 0.02179 0.02184 0.02187 0.02192 0.02204 Eigenvalues --- 0.02208 0.02215 0.02236 0.02240 0.02271 Eigenvalues --- 0.02276 0.02287 0.02352 0.02410 0.02496 Eigenvalues --- 0.02560 0.02586 0.02694 0.03944 0.04832 Eigenvalues --- 0.05013 0.05447 0.05584 0.05652 0.05719 Eigenvalues --- 0.06005 0.06561 0.07448 0.09138 0.12615 Eigenvalues --- 0.14317 0.15897 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16042 0.16143 0.16838 Eigenvalues --- 0.17242 0.18637 0.19914 0.21829 0.22242 Eigenvalues --- 0.22502 0.22551 0.23272 0.23536 0.23783 Eigenvalues --- 0.24054 0.24495 0.24605 0.24828 0.24988 Eigenvalues --- 0.25000 0.25000 0.25000 0.25153 0.26403 Eigenvalues --- 0.27794 0.28173 0.28889 0.29179 0.29659 Eigenvalues --- 0.30300 0.31850 0.32775 0.33335 0.34257 Eigenvalues --- 0.34456 0.34567 0.34598 0.34838 0.35241 Eigenvalues --- 0.35354 0.35471 0.35481 0.35495 0.35545 Eigenvalues --- 0.35617 0.35700 0.35843 0.35993 0.36063 Eigenvalues --- 0.36412 0.38857 0.39749 0.41881 0.42485 Eigenvalues --- 0.42953 0.43604 0.44629 0.45637 0.46318 Eigenvalues --- 0.46639 0.46943 0.47193 0.47489 0.47578 Eigenvalues --- 0.47911 0.48111 0.48342 0.49326 0.52161 Eigenvalues --- 0.52821 0.53434 0.54916 0.56671 0.60225 Eigenvalues --- 0.61976 0.65294 1.29263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.29671035D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59447 0.24018 0.13435 0.00558 -0.02817 RFO-DIIS coefs: 0.05359 Iteration 1 RMS(Cart)= 0.00519709 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29726 0.00003 0.00028 -0.00006 0.00022 3.29748 R2 3.24162 0.00009 -0.00000 0.00033 0.00033 3.24195 R3 2.55419 0.00009 0.00008 0.00014 0.00023 2.55442 R4 2.53278 -0.00015 -0.00012 -0.00024 -0.00036 2.53243 R5 2.65902 0.00004 -0.00022 0.00017 -0.00005 2.65897 R6 1.83932 -0.00001 -0.00002 0.00003 0.00001 1.83933 R7 2.54901 0.00020 -0.00008 0.00036 0.00027 2.54928 R8 2.74173 -0.00015 -0.00018 -0.00013 -0.00030 2.74142 R9 2.53526 -0.00003 0.00015 -0.00008 0.00007 2.53533 R10 2.44933 -0.00010 -0.00008 -0.00019 -0.00026 2.44907 R11 2.60888 0.00001 0.00008 -0.00014 -0.00005 2.60883 R12 2.49831 -0.00005 -0.00002 -0.00002 -0.00003 2.49828 R13 2.49930 0.00001 -0.00015 -0.00000 -0.00015 2.49915 R14 2.56143 0.00004 0.00006 -0.00012 -0.00006 2.56137 R15 2.18828 -0.00005 0.00002 -0.00009 -0.00007 2.18821 R16 2.93913 0.00018 0.00009 0.00046 0.00055 2.93968 R17 2.92468 -0.00004 -0.00009 0.00005 -0.00004 2.92464 R18 2.89461 0.00003 0.00032 -0.00036 -0.00004 2.89457 R19 2.89243 0.00013 0.00011 0.00014 0.00025 2.89267 R20 2.84851 0.00004 -0.00007 0.00014 0.00007 2.84858 R21 2.06934 0.00002 -0.00011 0.00025 0.00013 2.06948 R22 2.06497 0.00002 0.00003 0.00002 0.00005 2.06503 R23 2.05969 -0.00001 -0.00005 0.00006 0.00001 2.05970 R24 2.63337 0.00001 0.00010 -0.00018 -0.00009 2.63329 R25 2.63702 0.00001 0.00014 -0.00016 -0.00002 2.63700 R26 2.06069 -0.00000 0.00005 -0.00009 -0.00004 2.06065 R27 2.06436 -0.00004 -0.00007 0.00003 -0.00004 2.06432 R28 2.06367 -0.00001 -0.00002 0.00001 -0.00001 2.06366 R29 2.61528 -0.00006 -0.00002 -0.00008 -0.00010 2.61518 R30 2.63064 -0.00001 -0.00009 0.00005 -0.00004 2.63060 R31 2.04777 0.00001 -0.00002 0.00005 0.00003 2.04781 R32 2.58582 -0.00005 -0.00004 -0.00003 -0.00007 2.58575 R33 2.78726 0.00006 0.00002 0.00008 0.00010 2.78736 R34 2.62029 0.00007 0.00002 0.00011 0.00013 2.62042 R35 2.04590 0.00001 0.00002 -0.00002 0.00000 2.04591 R36 2.61801 0.00002 0.00005 -0.00000 0.00004 2.61805 R37 2.04689 0.00001 0.00003 -0.00001 0.00002 2.04691 R38 2.04310 0.00002 -0.00001 0.00007 0.00006 2.04316 R39 2.04066 0.00002 0.00002 -0.00001 0.00001 2.04067 R40 2.64799 -0.00001 0.00003 -0.00013 -0.00011 2.64788 R41 2.64677 0.00012 0.00013 -0.00001 0.00012 2.64689 R42 2.04174 0.00003 -0.00003 0.00009 0.00006 2.04180 R43 2.61891 -0.00008 -0.00002 -0.00011 -0.00012 2.61879 R44 2.04946 0.00003 -0.00002 0.00012 0.00010 2.04956 R45 2.62083 -0.00006 -0.00008 -0.00000 -0.00008 2.62075 R46 2.04776 -0.00002 -0.00003 0.00002 -0.00001 2.04775 R47 2.64568 0.00008 0.00007 -0.00000 0.00007 2.64574 R48 2.04861 0.00002 0.00001 0.00004 0.00005 2.04867 R49 2.64395 0.00000 0.00005 -0.00010 -0.00004 2.64391 R50 2.04876 0.00003 0.00002 0.00005 0.00007 2.04883 R51 2.71762 -0.00002 -0.00007 0.00010 0.00002 2.71764 A1 1.56079 0.00003 -0.00007 0.00010 0.00003 1.56082 A2 1.87622 0.00003 -0.00003 0.00036 0.00032 1.87654 A3 2.09759 -0.00004 -0.00023 0.00019 -0.00004 2.09756 A4 1.91312 0.00002 0.00008 -0.00015 -0.00007 1.91305 A5 2.26391 0.00002 0.00013 -0.00007 0.00006 2.26397 A6 1.95013 0.00010 0.00001 0.00034 0.00035 1.95049 A7 1.79265 0.00013 -0.00023 0.00073 0.00050 1.79315 A8 1.79100 0.00032 -0.00021 0.00116 0.00095 1.79195 A9 1.87102 0.00012 -0.00031 0.00119 0.00088 1.87189 A10 1.90173 -0.00002 -0.00024 0.00023 -0.00001 1.90172 A11 1.92961 -0.00007 -0.00004 -0.00013 -0.00017 1.92944 A12 1.92156 -0.00011 -0.00019 -0.00018 -0.00038 1.92118 A13 1.91085 0.00002 0.00056 -0.00075 -0.00020 1.91065 A14 1.92826 0.00006 0.00021 -0.00030 -0.00009 1.92817 A15 1.94022 0.00011 0.00015 0.00021 0.00036 1.94058 A16 1.94870 -0.00005 -0.00038 0.00032 -0.00007 1.94863 A17 1.85815 -0.00003 0.00006 -0.00034 -0.00028 1.85787 A18 1.92083 -0.00003 -0.00013 0.00011 -0.00002 1.92081 A19 1.91146 -0.00000 0.00035 -0.00008 0.00027 1.91173 A20 1.88233 0.00000 -0.00003 -0.00026 -0.00028 1.88205 A21 1.92793 -0.00011 -0.00021 0.00006 -0.00015 1.92779 A22 1.89915 0.00003 -0.00012 0.00030 0.00018 1.89933 A23 1.87777 0.00005 0.00024 -0.00008 0.00016 1.87793 A24 1.89394 -0.00000 -0.00000 -0.00033 -0.00033 1.89361 A25 1.95295 0.00004 0.00008 -0.00002 0.00006 1.95301 A26 1.91148 -0.00001 0.00000 0.00009 0.00010 1.91157 A27 2.13259 -0.00001 0.00043 -0.00046 -0.00003 2.13256 A28 2.11526 -0.00001 -0.00027 0.00022 -0.00005 2.11521 A29 2.03533 0.00002 -0.00016 0.00023 0.00007 2.03541 A30 1.91750 -0.00005 -0.00000 -0.00051 -0.00052 1.91698 A31 1.92890 0.00005 0.00010 0.00013 0.00023 1.92913 A32 1.91880 0.00001 -0.00004 0.00014 0.00010 1.91890 A33 1.90310 0.00001 0.00001 0.00018 0.00018 1.90329 A34 1.89930 0.00000 -0.00003 0.00003 -0.00001 1.89929 A35 1.89580 -0.00003 -0.00003 0.00005 0.00001 1.89581 A36 1.98897 -0.00007 -0.00001 -0.00022 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0.00009 -0.00010 0.00031 0.00020 2.13951 A56 2.21800 0.00011 0.00003 0.00028 0.00031 2.21831 A57 1.92139 -0.00005 0.00008 -0.00016 -0.00008 1.92130 A58 2.10978 0.00006 0.00003 0.00027 0.00030 2.11008 A59 2.25197 -0.00001 -0.00010 -0.00011 -0.00021 2.25176 A60 2.06674 0.00000 0.00006 -0.00002 0.00004 2.06678 A61 2.08202 0.00002 0.00001 0.00011 0.00013 2.08214 A62 2.13443 -0.00002 -0.00008 -0.00009 -0.00017 2.13427 A63 2.11834 -0.00003 -0.00007 0.00010 0.00002 2.11836 A64 2.08496 0.00001 0.00000 -0.00010 -0.00010 2.08486 A65 2.07989 0.00002 0.00007 0.00001 0.00008 2.07996 A66 2.00196 -0.00027 0.00028 -0.00115 -0.00087 2.00109 A67 2.12443 0.00012 -0.00015 0.00055 0.00039 2.12483 A68 2.15678 0.00015 -0.00013 0.00060 0.00047 2.15725 A69 2.10630 -0.00001 -0.00004 0.00001 -0.00003 2.10626 A70 2.09970 -0.00001 0.00001 -0.00012 -0.00011 2.09959 A71 2.07711 0.00002 0.00003 0.00011 0.00015 2.07725 A72 2.10558 -0.00003 -0.00003 -0.00014 -0.00017 2.10542 A73 2.07670 -0.00001 -0.00003 -0.00020 -0.00022 2.07647 A74 2.10090 0.00004 0.00006 0.00033 0.00039 2.10129 A75 2.08693 0.00001 -0.00004 0.00015 0.00011 2.08704 A76 2.10280 -0.00000 0.00001 0.00010 0.00011 2.10291 A77 2.09344 -0.00001 0.00003 -0.00026 -0.00022 2.09322 A78 2.08745 0.00001 -0.00004 0.00024 0.00019 2.08764 A79 2.10323 -0.00000 0.00003 0.00001 0.00004 2.10326 A80 2.09251 -0.00001 0.00001 -0.00025 -0.00023 2.09228 A81 2.10020 -0.00001 0.00009 -0.00027 -0.00018 2.10002 A82 2.09100 -0.00001 -0.00007 0.00008 0.00001 2.09101 A83 2.09198 0.00002 -0.00002 0.00019 0.00017 2.09215 A84 3.14094 0.00005 0.00030 0.00162 0.00192 3.14286 A85 3.14156 0.00000 -0.00000 -0.00002 -0.00002 3.14154 D1 0.00585 0.00002 0.00039 0.00018 0.00057 0.00642 D2 -3.13718 -0.00001 0.00004 -0.00021 -0.00018 -3.13735 D3 -0.00598 -0.00001 -0.00056 0.00026 -0.00031 -0.00629 D4 3.12594 0.00000 -0.00014 0.00020 0.00006 3.12600 D5 -2.89336 0.00001 0.00203 -0.00262 -0.00059 -2.89395 D6 -0.81426 -0.00007 0.00149 -0.00205 -0.00055 -0.81481 D7 1.30807 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-0.00017 -0.00012 -0.00029 3.13196 D26 0.01578 0.00003 0.00056 -0.00004 0.00051 0.01630 D27 -3.13265 -0.00000 -0.00028 0.00045 0.00017 -3.13248 D28 -0.00730 -0.00000 -0.00007 0.00003 -0.00004 -0.00734 D29 3.13987 -0.00001 -0.00033 0.00015 -0.00019 3.13969 D30 -0.92754 0.00002 0.00470 0.00026 0.00497 -0.92257 D31 1.22486 0.00003 0.00437 0.00079 0.00516 1.23002 D32 -3.00817 -0.00001 0.00417 0.00045 0.00461 -3.00355 D33 -2.99383 0.00004 0.00528 -0.00060 0.00468 -2.98915 D34 -0.84143 0.00005 0.00494 -0.00007 0.00487 -0.83657 D35 1.20872 0.00001 0.00474 -0.00041 0.00432 1.21305 D36 1.16624 0.00003 0.00478 0.00038 0.00516 1.17140 D37 -2.96455 0.00003 0.00444 0.00090 0.00535 -2.95920 D38 -0.91439 -0.00001 0.00424 0.00056 0.00481 -0.90959 D39 1.29133 -0.00007 -0.00071 -0.00051 -0.00123 1.29010 D40 -0.78921 -0.00005 -0.00045 -0.00071 -0.00116 -0.79036 D41 -2.90026 -0.00006 -0.00050 -0.00059 -0.00109 -2.90135 D42 -2.94455 -0.00000 -0.00134 0.00095 -0.00039 -2.94494 D43 1.25810 0.00002 -0.00107 0.00075 -0.00032 1.25778 D44 -0.85295 0.00001 -0.00113 0.00087 -0.00026 -0.85321 D45 -0.83183 -0.00001 -0.00064 -0.00031 -0.00095 -0.83277 D46 -2.91236 0.00002 -0.00037 -0.00051 -0.00088 -2.91324 D47 1.25977 0.00001 -0.00042 -0.00039 -0.00081 1.25896 D48 -3.04255 0.00005 0.00037 -0.00009 0.00028 -3.04227 D49 0.10033 0.00005 -0.00012 0.00059 0.00047 0.10080 D50 1.18313 -0.00007 0.00044 -0.00101 -0.00057 1.18257 D51 -1.95718 -0.00007 -0.00006 -0.00032 -0.00037 -1.95756 D52 -0.93595 0.00002 0.00018 -0.00009 0.00009 -0.93585 D53 2.20693 0.00002 -0.00031 0.00060 0.00028 2.20721 D54 1.10749 -0.00001 -0.00056 0.00047 -0.00009 1.10740 D55 -0.99334 -0.00002 -0.00063 0.00050 -0.00013 -0.99348 D56 -3.08594 -0.00002 -0.00063 0.00027 -0.00036 -3.08630 D57 -1.06078 0.00000 -0.00008 -0.00016 -0.00024 -1.06102 D58 3.12157 -0.00001 -0.00015 -0.00013 -0.00029 3.12128 D59 1.02898 -0.00001 -0.00015 -0.00036 -0.00051 1.02846 D60 -3.12724 0.00002 -0.00018 0.00013 -0.00005 -3.12729 D61 1.05511 0.00001 -0.00026 0.00016 -0.00009 1.05502 D62 -1.03748 -0.00000 -0.00025 -0.00007 -0.00032 -1.03780 D63 1.86428 -0.00006 0.00024 -0.00157 -0.00133 1.86296 D64 -1.27891 -0.00008 -0.00015 -0.00201 -0.00216 -1.28106 D65 -2.25554 0.00003 0.00007 -0.00099 -0.00093 -2.25647 D66 0.88445 0.00000 -0.00032 -0.00143 -0.00175 0.88270 D67 -0.17125 0.00001 0.00040 -0.00118 -0.00078 -0.17203 D68 2.96875 -0.00001 0.00001 -0.00162 -0.00161 2.96714 D69 0.00734 0.00001 0.00009 0.00020 0.00029 0.00763 D70 3.14032 0.00001 -0.00018 0.00050 0.00032 3.14064 D71 -3.13547 0.00001 0.00057 -0.00046 0.00010 -3.13537 D72 -0.00250 0.00001 0.00030 -0.00016 0.00014 -0.00236 D73 3.14080 -0.00001 0.00017 -0.00072 -0.00055 3.14025 D74 0.00821 -0.00001 0.00025 -0.00084 -0.00059 0.00762 D75 0.00042 -0.00001 -0.00030 -0.00007 -0.00037 0.00005 D76 -3.13217 -0.00002 -0.00022 -0.00019 -0.00041 -3.13258 D77 3.13594 -0.00000 -0.00037 0.00053 0.00016 3.13610 D78 -0.00392 -0.00000 -0.00027 0.00042 0.00015 -0.00377 D79 0.00285 0.00000 -0.00011 0.00023 0.00013 0.00298 D80 -3.13702 0.00000 -0.00000 0.00012 0.00012 -3.13690 D81 0.00113 0.00001 0.00013 0.00020 0.00032 0.00145 D82 -3.13977 0.00000 0.00015 -0.00018 -0.00002 -3.13979 D83 3.13358 0.00001 0.00004 0.00032 0.00036 3.13394 D84 -0.00732 0.00000 0.00007 -0.00006 0.00001 -0.00731 D85 0.00525 0.00001 0.00065 -0.00064 0.00002 0.00527 D86 -3.12565 -0.00001 0.00019 -0.00058 -0.00039 -3.12605 D87 3.13821 0.00001 0.00019 0.00019 0.00039 3.13860 D88 0.00731 -0.00000 -0.00028 0.00025 -0.00003 0.00728 D89 -2.95248 -0.00001 -0.00004 -0.00022 -0.00026 -2.95274 D90 0.18885 0.00000 0.00000 0.00011 0.00011 0.18896 D91 0.19807 -0.00001 0.00044 -0.00108 -0.00064 0.19742 D92 -2.94379 -0.00000 0.00048 -0.00075 -0.00027 -2.94406 D93 3.14074 0.00001 -0.00004 0.00026 0.00022 3.14096 D94 -0.00113 -0.00001 -0.00009 -0.00009 -0.00018 -0.00131 D95 -0.00259 0.00001 -0.00015 0.00037 0.00023 -0.00237 D96 3.13872 -0.00001 -0.00019 0.00002 -0.00017 3.13855 D97 3.14055 -0.00001 0.00003 -0.00047 -0.00044 3.14011 D98 -0.00077 0.00000 0.00008 -0.00012 -0.00004 -0.00080 D99 -0.00173 -0.00001 0.00000 -0.00010 -0.00010 -0.00182 D100 3.14015 0.00001 0.00005 0.00025 0.00030 3.14045 D101 -3.13342 0.00001 0.00003 0.00025 0.00028 -3.13314 D102 0.02165 0.00000 0.00002 0.00031 0.00032 0.02197 D103 0.00844 -0.00000 -0.00001 -0.00008 -0.00009 0.00835 D104 -3.11968 -0.00000 -0.00002 -0.00003 -0.00005 -3.11973 D105 3.13515 -0.00001 -0.00002 -0.00027 -0.00029 3.13486 D106 -0.00370 -0.00001 -0.00001 -0.00030 -0.00031 -0.00401 D107 -0.00670 0.00000 0.00001 0.00006 0.00007 -0.00663 D108 3.13763 0.00000 0.00003 0.00002 0.00005 3.13768 D109 -0.00462 0.00000 0.00001 0.00008 0.00008 -0.00454 D110 -3.13935 -0.00000 0.00001 -0.00000 0.00000 -3.13934 D111 3.12367 0.00000 0.00002 0.00002 0.00004 3.12371 D112 -0.01106 0.00000 0.00002 -0.00006 -0.00004 -0.01110 D113 0.00120 -0.00000 -0.00001 -0.00004 -0.00004 0.00115 D114 -3.13885 0.00000 0.00001 0.00003 0.00004 -3.13881 D115 3.14001 -0.00000 -0.00002 -0.00000 -0.00002 3.13998 D116 -0.00004 0.00000 -0.00001 0.00006 0.00006 0.00002 D117 -0.00101 -0.00000 -0.00000 -0.00005 -0.00005 -0.00106 D118 -3.13921 -0.00000 -0.00001 -0.00016 -0.00017 -3.13937 D119 3.13376 0.00000 -0.00000 0.00003 0.00003 3.13378 D120 -0.00444 -0.00000 -0.00001 -0.00008 -0.00009 -0.00453 D121 0.00271 0.00000 0.00000 0.00003 0.00003 0.00275 D122 3.14091 0.00000 0.00001 0.00014 0.00015 3.14105 D123 -3.14042 -0.00000 -0.00001 -0.00003 -0.00004 -3.14047 D124 -0.00222 0.00000 -0.00000 0.00007 0.00007 -0.00216 Item Value Threshold Converged? Maximum Force 0.000320 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.023584 0.000006 NO RMS Displacement 0.005197 0.000004 NO Predicted change in Energy=-2.101206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753771 -1.557136 2.611208 2 9 0 -3.550479 -0.919735 1.744066 3 9 0 -6.943526 -0.984144 -1.477371 4 8 0 -0.785946 0.300468 -1.229610 5 7 0 -2.196471 2.004411 0.778448 6 7 0 1.567953 -1.039432 0.238588 7 7 0 -1.987499 2.741393 -0.331979 8 7 0 -3.820496 3.468355 0.759591 9 7 0 8.692585 0.792020 -1.725358 10 6 0 -1.506132 -0.182477 -0.121492 11 6 0 -0.868325 -1.541372 0.286593 12 6 0 -1.382109 0.832706 1.040079 13 6 0 -2.977249 -0.398870 -0.489215 14 6 0 -0.782252 -2.493338 -0.909028 15 6 0 0.497005 -1.353748 0.897275 16 6 0 -3.933308 -0.761931 0.457311 17 6 0 -3.424919 -0.241323 -1.801475 18 6 0 2.666633 -0.935070 1.067977 19 6 0 -5.269956 -0.964613 0.161588 20 6 0 -4.758001 -0.435833 -2.152006 21 6 0 -3.298438 2.440368 1.407423 22 6 0 2.412281 -1.178034 2.390311 23 6 0 -5.655621 -0.794192 -1.159419 24 6 0 3.971314 -0.574074 0.482203 25 6 0 -2.985062 3.608293 -0.298533 26 6 0 5.155917 -0.670522 1.224337 27 6 0 4.030632 -0.125048 -0.843217 28 6 0 6.372816 -0.318052 0.662756 29 6 0 5.243227 0.228423 -1.415932 30 6 0 6.417780 0.133717 -0.661658 31 6 0 7.678311 0.498179 -1.250217 32 1 0 -1.521681 -1.973104 1.052113 33 1 0 -0.336805 1.140772 1.121119 34 1 0 -1.711195 0.407724 1.988278 35 1 0 -0.121065 -2.074741 -1.668429 36 1 0 -1.771318 -2.651075 -1.345137 37 1 0 -0.384380 -3.458579 -0.588773 38 1 0 -1.022910 1.237134 -1.347413 39 1 0 -2.700955 0.032466 -2.559907 40 1 0 -5.978384 -1.242103 0.931819 41 1 0 -5.102694 -0.314512 -3.171684 42 1 0 -3.666765 1.987952 2.317718 43 1 0 3.090729 -1.147456 3.229898 44 1 0 -3.106313 4.365053 -1.060132 45 1 0 5.133679 -1.035229 2.245517 46 1 0 3.113001 -0.055192 -1.415327 47 1 0 7.287713 -0.395870 1.239120 48 1 0 5.286503 0.578189 -2.441245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436753 0.000000 3 F 8.734596 4.679164 0.000000 4 O 4.535780 4.239609 6.295029 0.000000 5 N 4.974691 3.363984 6.046049 2.987524 0.000000 6 N 2.561296 5.336585 8.682906 3.080873 4.871070 7 N 5.886787 4.489625 6.305058 2.864889 1.349022 8 N 7.043292 4.505268 5.880652 4.816733 2.186537 9 N 9.346074 12.839767 15.738621 9.504206 11.238793 10 C 3.803222 2.864124 5.660947 1.407064 2.463521 11 C 2.834657 3.115223 6.350601 2.387055 3.818177 12 C 3.569563 2.875496 6.369290 2.406278 1.450699 13 C 4.987456 2.363777 4.129207 2.416416 2.827074 14 C 3.953215 4.144661 6.368828 2.812141 5.007728 15 C 1.744953 4.157830 7.819019 2.984298 4.306526 16 C 5.219227 1.351739 3.585218 3.725625 3.282131 17 C 6.218086 3.612046 3.610737 2.754041 3.634338 18 C 2.535265 6.253784 9.941648 4.327328 5.689830 19 C 6.529702 2.337274 2.342521 4.862325 4.317630 20 C 7.370560 4.107511 2.352083 4.143690 4.593886 21 C 5.818035 3.386317 5.773732 4.224421 1.341640 22 C 1.715567 6.003238 10.125595 5.051579 5.828092 23 C 7.475294 3.588539 1.340102 4.991687 4.853167 24 C 3.981414 7.634733 11.096928 5.130950 6.691630 25 C 7.009074 4.999495 6.176534 4.079795 2.086672 26 C 4.699828 8.725455 12.401375 6.501571 7.836562 27 C 4.972097 8.049771 11.025984 4.850751 6.777994 28 C 6.074987 10.000152 13.503658 7.430444 8.879184 29 C 6.289777 9.414516 12.247082 6.032482 7.957295 30 C 6.756600 10.308417 13.432777 7.228004 8.931894 31 C 8.190493 11.707346 14.698537 8.466591 10.192916 32 H 2.789532 2.388390 6.064052 3.304042 4.043620 33 H 3.269316 3.868004 7.410545 2.536487 2.078859 34 H 3.213218 2.281393 6.428476 3.349984 2.061211 35 H 4.398699 4.973937 6.911720 2.505244 5.189798 36 H 4.819278 3.963096 5.435796 3.113826 5.134581 37 H 3.892397 4.681031 7.066458 3.834365 5.915846 38 H 5.160932 4.538494 6.324923 0.973331 2.546615 39 H 6.418910 4.489161 4.494974 2.347078 3.909948 40 H 6.945611 2.580386 2.608110 5.832041 4.986606 41 H 8.323709 5.190402 2.589935 4.773276 5.424674 42 H 5.674057 2.966015 5.828655 4.871371 2.128705 43 H 2.451936 6.809199 11.084734 6.083774 6.625584 44 H 7.965633 5.999150 6.596378 4.683341 3.127431 45 H 4.426026 8.699390 12.638092 6.993036 8.069870 46 H 4.902529 7.425037 10.099531 3.919538 6.102878 47 H 6.776693 10.862588 14.500122 8.471334 9.794045 48 H 7.115656 9.892061 12.367035 6.198373 8.270154 6 7 8 9 10 6 N 0.000000 7 N 5.221248 0.000000 8 N 7.044641 2.253857 0.000000 9 N 7.613913 10.945582 13.035141 0.000000 10 C 3.211547 2.970696 4.411480 10.369950 0.000000 11 C 2.487911 4.469593 5.834073 10.045081 1.555612 12 C 3.584712 2.427370 3.601534 10.447428 1.547651 13 C 4.647460 3.296298 4.150423 11.795393 1.531741 14 C 2.992379 5.402594 6.896158 10.061436 2.546428 15 C 1.295991 4.945100 6.473983 8.868486 2.534230 16 C 5.512597 4.084413 4.242573 12.907051 2.561632 17 C 5.452303 3.622457 4.525180 12.161722 2.550990 18 C 1.380534 6.094031 7.846534 6.862773 4.403772 19 C 6.838752 4.975200 4.702100 14.198551 3.854639 20 C 6.789475 4.591617 4.959737 13.513249 3.842112 21 C 6.095650 2.198794 1.322494 12.502639 3.525514 22 C 2.315601 6.490827 7.943279 7.762864 4.759648 23 C 7.361698 5.161409 5.021911 14.446707 4.320850 24 C 2.460091 6.867508 8.782395 5.387944 5.524510 25 C 6.528384 1.322031 1.355417 12.096886 4.072900 26 C 3.739155 8.067942 9.895569 4.831951 6.814129 27 C 2.840983 6.685488 8.781899 4.832493 5.583901 28 C 4.877193 8.957934 10.874275 3.509512 7.919044 29 C 4.225225 7.731324 9.868187 3.508768 6.884640 30 C 5.070260 8.806667 10.861033 2.596066 7.948594 31 C 6.474354 9.965092 12.045075 1.157952 9.278541 32 H 3.328574 4.935502 5.914355 10.940360 2.141013 33 H 3.026591 2.719977 4.205288 9.473855 2.159258 34 H 3.988544 3.302415 3.914880 11.053388 2.200344 35 H 2.749793 5.335244 7.092742 9.268332 2.809287 36 H 4.031912 5.491078 6.787962 11.022374 2.767961 37 H 3.216893 6.409024 7.849037 10.087155 3.494213 38 H 3.796146 2.055319 4.152625 9.733026 1.936925 39 H 5.215757 3.579242 4.906911 11.449285 2.723908 40 H 7.580822 5.778632 5.184067 15.047776 4.715221 41 H 7.526819 5.206431 5.604377 13.914956 4.717665 42 H 6.394538 3.226221 2.154759 13.058723 3.915206 43 H 3.358340 7.321101 8.670246 7.726378 5.770107 44 H 7.262500 2.101957 2.150701 12.345974 4.911380 45 H 4.091720 8.462714 10.132496 5.636710 7.100493 46 H 2.468063 5.916895 8.075830 5.652047 4.798605 47 H 5.842164 9.916670 11.770917 3.488965 8.901040 48 H 4.860639 7.876520 10.076499 3.487063 7.218017 11 12 13 14 15 11 C 0.000000 12 C 2.543219 0.000000 13 C 2.520863 2.529820 0.000000 14 C 1.530738 3.901463 3.062850 0.000000 15 C 1.507402 2.886529 3.860647 2.489557 0.000000 16 C 3.167143 3.064490 1.393476 3.846272 4.491268 17 C 3.547722 3.660743 1.395441 3.584930 4.888991 18 C 3.670707 4.417933 5.879266 4.269843 2.216239 19 C 4.441017 4.372351 2.449513 4.860320 5.826706 20 C 4.722135 4.816143 2.436660 4.645955 6.144572 21 C 4.797495 2.528207 3.429529 6.003215 5.390821 22 C 3.914080 4.501511 6.160017 4.777102 2.434813 23 C 5.056425 5.074198 2.789109 5.167157 6.511367 24 C 4.939233 5.563218 7.018324 5.311825 3.584829 25 C 5.598393 3.473503 4.011705 6.515749 6.178722 26 C 6.158671 6.711143 8.316156 6.567782 4.720088 27 C 5.223239 5.810496 7.022157 5.364418 4.126201 28 C 7.353375 7.848916 9.421109 7.641817 5.970998 29 C 6.586488 7.091701 8.296296 6.631088 5.511879 30 C 7.536075 8.013911 9.411692 7.668316 6.300667 31 C 8.920007 9.351395 10.720298 8.980351 7.720914 32 H 1.095120 2.809305 2.640565 2.159508 2.117232 33 H 2.858819 1.092764 3.454797 4.186487 2.639693 34 H 2.721238 1.089949 2.896802 4.203983 3.028071 35 H 2.159859 4.168873 3.515235 1.090450 2.735815 36 H 2.170111 4.239985 2.694309 1.092393 3.443364 37 H 2.162441 4.697207 4.011820 1.092042 2.723140 38 H 3.227067 2.447999 2.689322 3.763843 3.749858 39 H 3.733372 3.916585 2.133109 3.575823 4.909242 40 H 5.159320 5.044035 3.425958 5.652796 6.476444 41 H 5.603102 5.735661 3.423488 5.341640 6.999506 42 H 4.940938 2.861225 3.748497 6.230110 5.524636 43 H 4.948971 5.359350 7.156294 5.825984 3.494436 44 H 6.458182 4.456595 4.799747 7.243039 7.037048 45 H 6.333846 6.884603 8.583173 6.861157 4.839210 46 H 4.577796 5.198404 6.169842 4.623190 3.725294 47 H 8.290985 8.758701 10.409448 8.610357 6.866447 48 H 7.058013 7.526938 8.547202 6.972213 6.149585 16 17 18 19 20 16 C 0.000000 17 C 2.373101 0.000000 18 C 6.630393 6.769199 0.000000 19 C 1.383893 2.789431 7.988233 0.000000 20 C 2.755901 1.392053 8.108188 2.427843 0.000000 21 C 3.400072 4.183837 6.862279 4.127091 4.803373 22 C 6.646513 7.247165 1.368317 8.001845 8.520355 23 C 2.362460 2.386196 8.616325 1.386665 1.385414 24 C 7.906892 7.747914 1.475005 9.255073 9.119161 25 C 4.535342 4.155942 7.379103 5.132633 4.788907 26 C 9.121990 9.108815 2.508180 10.484024 10.475712 27 C 8.094525 7.517780 2.483806 9.392307 8.890983 28 C 10.317724 10.103165 3.778982 11.671476 11.481805 29 C 9.417995 8.689422 3.763290 10.697612 10.050253 30 C 10.449847 9.915572 4.266737 11.768060 11.289092 31 C 11.803949 11.141475 5.704835 13.106890 12.503898 32 H 2.763453 3.842440 4.315060 3.982418 4.806594 33 H 4.122591 4.470816 3.651381 5.448791 5.722412 34 H 2.941044 4.209554 4.670699 4.229052 5.209276 35 H 4.558008 3.780817 4.069156 5.576059 4.941765 36 H 3.389968 2.957963 5.335092 4.165914 3.805077 37 H 4.578328 4.589800 4.292039 5.536404 5.541593 38 H 3.965312 2.856861 4.915822 5.016191 4.170982 39 H 3.354604 1.083653 6.550471 3.873044 2.148750 40 H 2.153615 3.872033 8.651539 1.082648 3.413119 41 H 3.838913 2.167431 8.872557 3.400193 1.083179 42 H 3.330768 4.689980 7.086455 3.992087 5.200381 43 H 7.561280 8.281876 2.213338 8.907806 9.543262 44 H 5.410409 4.676516 8.120780 5.880416 5.193146 45 H 9.245681 9.500422 2.735497 10.610530 10.841716 46 H 7.325075 6.551958 2.672121 8.578326 7.914560 47 H 11.254179 11.136857 4.655578 12.616640 12.514014 48 H 9.757175 8.773243 4.633391 10.981521 10.099701 21 22 23 24 25 21 C 0.000000 22 C 6.831633 0.000000 23 C 4.754721 8.822639 0.000000 24 C 7.924151 2.536972 9.768380 0.000000 25 C 2.091062 7.698709 5.220621 8.154318 0.000000 26 C 9.010398 3.024004 11.071899 1.401196 9.322175 27 C 8.084677 3.766104 9.714486 1.400672 7.965832 28 C 10.084471 4.405661 12.174988 2.421851 10.193633 29 C 9.264128 4.947712 10.949722 2.421710 8.965313 30 C 10.198364 5.203770 12.119232 2.791878 10.030851 31 C 11.459676 6.617719 13.396724 4.229992 11.148365 32 H 4.770937 4.230717 4.834270 5.696935 5.926021 33 H 3.246874 3.813815 6.102028 4.680683 3.888102 34 H 2.643553 4.436137 5.187591 5.960125 4.134717 35 H 6.320030 4.867782 5.703526 4.860533 6.509683 36 H 5.985940 5.798786 4.309329 6.374239 6.461289 37 H 6.875617 4.679438 5.933850 5.332863 7.535812 38 H 3.770268 5.621757 5.061979 5.618740 3.251552 39 H 4.679176 7.219083 3.372652 7.358090 4.240410 40 H 4.579181 8.516723 2.162886 9.982229 5.830959 41 H 5.640295 9.389159 2.141269 9.785493 5.303562 42 H 1.081194 6.854454 4.877126 8.262768 3.151982 43 H 7.550851 1.079876 9.792320 2.941772 8.484233 44 H 3.135308 8.549050 5.755575 8.767358 1.080473 45 H 9.158753 2.728985 11.316389 2.161720 9.692700 46 H 7.436551 4.029226 8.803428 2.146289 7.201023 47 H 10.960801 5.070193 13.169721 3.406345 11.132278 48 H 9.590681 5.889771 11.102098 3.406461 9.065955 26 27 28 29 30 26 C 0.000000 27 C 2.416318 0.000000 28 C 1.385804 2.791242 0.000000 29 C 2.790474 1.386842 2.428075 0.000000 30 C 2.407504 2.407986 1.400068 1.399097 0.000000 31 C 3.721794 3.722851 2.455609 2.455578 1.438114 32 H 6.805637 6.151079 8.075511 7.530069 8.391111 33 H 5.784586 4.953324 6.881662 6.197238 7.058107 34 H 6.993100 6.424156 8.224049 7.744983 8.554383 35 H 6.179520 4.660350 7.119752 5.843282 6.974766 36 H 7.649273 6.347863 8.706408 7.582899 8.676608 37 H 6.461851 5.538005 7.555721 6.778505 7.692807 38 H 6.959235 5.258140 7.820239 6.347177 7.553255 39 H 8.749008 6.948820 9.635442 8.028518 9.314769 40 H 11.152800 10.226386 12.388640 11.558500 12.573660 41 H 11.166506 9.427370 12.099185 10.507879 11.799257 42 H 9.279154 8.585232 10.433108 9.819574 10.677683 43 H 2.918003 4.303371 4.248556 5.301888 5.277772 44 H 9.941844 8.434693 10.712316 9.324866 10.429350 45 H 1.084580 3.403736 2.134230 3.874922 3.386299 46 H 3.394107 1.083622 3.874779 2.149023 3.394888 47 H 2.149466 3.875313 1.084107 3.408661 2.156433 48 H 3.874639 2.150685 3.408540 1.084194 2.155057 31 32 33 34 35 31 C 0.000000 32 H 9.800399 0.000000 33 H 8.383212 3.332404 0.000000 34 H 9.932716 2.565280 1.782771 0.000000 35 H 8.223447 3.061602 4.262353 4.697090 0.000000 36 H 9.961039 2.503751 4.745351 4.524546 1.777643 37 H 9.005577 2.488493 4.907140 4.832176 1.774824 38 H 8.733084 4.038827 2.563918 3.505494 3.447447 39 H 10.471931 4.296474 4.513037 4.669736 3.448317 40 H 13.938981 4.517858 6.127099 4.695417 6.462412 41 H 12.950158 5.780575 6.577212 6.216840 5.493161 42 H 11.985839 4.679007 3.638434 2.535727 6.705732 43 H 6.620079 5.167085 4.629355 5.197949 5.930353 44 H 11.458489 6.866213 4.777449 5.186484 7.124092 45 H 4.587663 6.826246 5.993783 7.000041 6.634146 46 H 4.601688 5.589895 4.445790 5.922135 3.821233 47 H 2.673703 8.951428 7.778719 9.065723 8.134030 48 H 2.673143 8.066227 6.680459 8.283568 6.072649 36 37 38 39 40 36 H 0.000000 37 H 1.774189 0.000000 38 H 3.959582 4.799268 0.000000 39 H 3.088897 4.630257 2.395246 0.000000 40 H 4.986897 6.206275 5.991513 4.955625 0.000000 41 H 4.460255 6.230496 4.730773 2.502602 4.297207 42 H 6.207238 6.991884 4.581144 5.343028 4.206846 43 H 6.843340 5.656847 6.600005 8.273915 9.356225 44 H 7.147692 8.297006 3.769215 4.602711 6.607333 45 H 7.948756 6.659939 7.481735 9.252759 11.191360 46 H 5.531737 4.949536 4.333645 5.926199 9.464203 47 H 9.686608 8.460637 8.855694 10.695306 13.296612 48 H 7.838523 7.203198 6.437342 8.006958 11.899105 41 42 43 44 45 41 H 0.000000 42 H 6.123461 0.000000 43 H 10.431022 7.505104 0.000000 44 H 5.508404 4.168284 9.337850 0.000000 45 H 11.603828 9.305517 2.270516 10.391719 0.000000 46 H 8.405337 8.004705 4.771965 7.638364 4.294809 47 H 13.152338 11.262619 4.705609 11.661421 2.462007 48 H 10.453032 10.237000 6.321482 9.310595 4.959053 46 47 48 46 H 0.000000 47 H 4.958868 0.000000 48 H 2.485516 4.301014 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894935 0.0618138 0.0598442 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.1058170288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000391 -0.000121 0.000843 Rot= 1.000000 0.000061 -0.000025 0.000017 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1311 825. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2402 727. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074593 A.U. after 8 cycles NFock= 8 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 0.000007214 0.000008988 -0.000001898 2 9 -0.000025620 0.000002355 0.000006114 3 9 0.000011815 0.000002540 0.000004028 4 8 0.000085405 -0.000016145 0.000040926 5 7 -0.000003059 0.000013075 -0.000066776 6 7 -0.000023834 0.000041490 -0.000030468 7 7 0.000054458 -0.000011583 -0.000014620 8 7 -0.000041516 0.000006910 0.000027797 9 7 0.000052729 -0.000002559 0.000034524 10 6 -0.000050774 0.000029775 0.000002266 11 6 0.000006020 -0.000044615 0.000003453 12 6 0.000019029 0.000026619 0.000033183 13 6 0.000010730 -0.000015572 -0.000048363 14 6 -0.000006688 0.000000183 -0.000019187 15 6 -0.000013921 -0.000046774 0.000031869 16 6 -0.000064320 -0.000026313 0.000011166 17 6 -0.000013725 0.000000013 -0.000025700 18 6 -0.000002791 -0.000023485 0.000009751 19 6 0.000047617 -0.000000303 0.000050263 20 6 0.000002245 0.000004677 0.000000323 21 6 -0.000014618 0.000008156 0.000029566 22 6 0.000007115 0.000001872 -0.000010772 23 6 -0.000018559 0.000007002 -0.000031928 24 6 0.000012178 -0.000007249 0.000027861 25 6 0.000005502 -0.000038169 0.000041768 26 6 0.000034753 -0.000007802 0.000036138 27 6 0.000022039 0.000031175 -0.000086980 28 6 -0.000010408 -0.000022986 0.000054300 29 6 -0.000026364 0.000006592 -0.000033373 30 6 0.000039438 -0.000002060 0.000025464 31 6 -0.000118758 0.000014262 -0.000075603 32 1 0.000026546 0.000021262 -0.000021593 33 1 -0.000000579 0.000001437 0.000008971 34 1 0.000012712 0.000016682 -0.000015177 35 1 0.000001196 -0.000003227 -0.000007207 36 1 0.000005938 0.000008473 0.000001353 37 1 -0.000007293 0.000010950 -0.000001236 38 1 -0.000039399 -0.000003634 0.000007320 39 1 -0.000007334 0.000006775 0.000004028 40 1 -0.000012451 -0.000004085 0.000003083 41 1 -0.000003757 0.000003375 -0.000010704 42 1 0.000005770 0.000004974 0.000002123 43 1 0.000008871 -0.000006948 0.000005599 44 1 0.000006388 -0.000008255 0.000004496 45 1 0.000002981 0.000004413 -0.000006294 46 1 0.000027176 0.000006613 0.000001377 47 1 -0.000001850 -0.000005715 0.000011335 48 1 -0.000008247 0.000006841 -0.000012569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118758 RMS 0.000027134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122341 RMS 0.000020641 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= -1.30D-06 DEPred=-2.10D-06 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.1206D-01 4.8036D-02 Trust test= 6.17D-01 RLast= 1.60D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00330 0.00406 0.00574 0.00684 0.00925 Eigenvalues --- 0.00988 0.01094 0.01266 0.01474 0.01489 Eigenvalues --- 0.01578 0.01703 0.01717 0.01777 0.01872 Eigenvalues --- 0.02025 0.02096 0.02102 0.02149 0.02154 Eigenvalues --- 0.02178 0.02184 0.02186 0.02195 0.02207 Eigenvalues --- 0.02210 0.02215 0.02237 0.02239 0.02271 Eigenvalues --- 0.02275 0.02286 0.02397 0.02451 0.02496 Eigenvalues --- 0.02554 0.02675 0.02700 0.03929 0.04892 Eigenvalues --- 0.05021 0.05454 0.05643 0.05685 0.05722 Eigenvalues --- 0.06010 0.06730 0.07516 0.09168 0.12559 Eigenvalues --- 0.14227 0.15888 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16003 0.16023 0.16056 0.16189 0.16841 Eigenvalues --- 0.17208 0.18789 0.19905 0.21881 0.22187 Eigenvalues --- 0.22513 0.22584 0.23253 0.23559 0.23808 Eigenvalues --- 0.24149 0.24394 0.24620 0.24879 0.24987 Eigenvalues --- 0.25000 0.25000 0.25139 0.25591 0.26692 Eigenvalues --- 0.27782 0.28074 0.28725 0.29282 0.29695 Eigenvalues --- 0.30133 0.31798 0.32685 0.33862 0.34339 Eigenvalues --- 0.34458 0.34569 0.34607 0.34839 0.35196 Eigenvalues --- 0.35358 0.35462 0.35481 0.35514 0.35563 Eigenvalues --- 0.35623 0.35705 0.35843 0.35992 0.36065 Eigenvalues --- 0.36778 0.38866 0.39838 0.41898 0.42470 Eigenvalues --- 0.42981 0.43490 0.45096 0.45638 0.46326 Eigenvalues --- 0.46605 0.46877 0.47192 0.47451 0.47622 Eigenvalues --- 0.47960 0.48130 0.49153 0.49419 0.52377 Eigenvalues --- 0.52806 0.53429 0.54888 0.56633 0.60325 Eigenvalues --- 0.62106 0.65533 1.29407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.08791749D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89654 0.24282 -0.09567 -0.04037 0.00909 RFO-DIIS coefs: -0.00551 -0.00691 Iteration 1 RMS(Cart)= 0.00229138 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000213 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 3.29748 -0.00000 -0.00008 0.00005 -0.00003 3.29745 R2 3.24195 0.00001 -0.00001 0.00010 0.00009 3.24205 R3 2.55442 -0.00000 -0.00002 0.00006 0.00003 2.55445 R4 2.53243 -0.00001 0.00004 -0.00011 -0.00008 2.53235 R5 2.65897 -0.00002 0.00004 -0.00005 -0.00001 2.65895 R6 1.83933 0.00000 0.00001 0.00000 0.00001 1.83934 R7 2.54928 -0.00003 -0.00001 0.00004 0.00003 2.54931 R8 2.74142 -0.00002 0.00007 -0.00016 -0.00009 2.74134 R9 2.53533 0.00003 -0.00002 0.00005 0.00003 2.53536 R10 2.44907 0.00003 0.00002 -0.00003 -0.00002 2.44905 R11 2.60883 0.00003 -0.00004 0.00003 -0.00001 2.60882 R12 2.49828 0.00001 0.00002 -0.00001 0.00001 2.49828 R13 2.49915 -0.00002 0.00001 -0.00006 -0.00004 2.49911 R14 2.56137 0.00003 -0.00004 0.00003 -0.00001 2.56136 R15 2.18821 0.00003 -0.00001 0.00000 -0.00001 2.18820 R16 2.93968 0.00002 -0.00008 0.00021 0.00012 2.93980 R17 2.92464 0.00004 0.00001 0.00005 0.00006 2.92470 R18 2.89457 0.00008 -0.00011 0.00026 0.00016 2.89473 R19 2.89267 0.00000 -0.00006 0.00013 0.00007 2.89274 R20 2.84858 0.00001 0.00000 0.00003 0.00003 2.84861 R21 2.06948 -0.00004 0.00003 -0.00005 -0.00002 2.06946 R22 2.06503 0.00000 -0.00001 0.00002 0.00001 2.06504 R23 2.05970 -0.00003 0.00003 -0.00007 -0.00004 2.05966 R24 2.63329 0.00008 -0.00004 0.00014 0.00011 2.63340 R25 2.63700 0.00004 -0.00005 0.00006 0.00001 2.63701 R26 2.06065 0.00000 -0.00001 0.00001 -0.00001 2.06065 R27 2.06432 -0.00001 0.00003 -0.00005 -0.00002 2.06430 R28 2.06366 -0.00001 0.00001 -0.00003 -0.00002 2.06364 R29 2.61518 -0.00003 0.00001 -0.00008 -0.00006 2.61512 R30 2.63060 -0.00000 0.00003 -0.00001 0.00001 2.63061 R31 2.04781 -0.00001 0.00000 0.00000 0.00000 2.04781 R32 2.58575 -0.00000 0.00002 -0.00003 -0.00001 2.58574 R33 2.78736 0.00003 -0.00002 0.00010 0.00008 2.78743 R34 2.62042 0.00003 -0.00002 0.00009 0.00007 2.62049 R35 2.04591 0.00001 -0.00001 0.00003 0.00002 2.04593 R36 2.61805 0.00000 -0.00002 0.00000 -0.00002 2.61804 R37 2.04691 0.00001 -0.00001 0.00003 0.00002 2.04693 R38 2.04316 -0.00001 -0.00000 0.00000 0.00000 2.04317 R39 2.04067 0.00001 -0.00001 0.00003 0.00002 2.04069 R40 2.64788 0.00003 -0.00002 0.00003 0.00001 2.64789 R41 2.64689 0.00009 -0.00007 0.00020 0.00012 2.64701 R42 2.04180 -0.00001 -0.00000 0.00001 0.00001 2.04180 R43 2.61879 -0.00003 0.00002 -0.00009 -0.00007 2.61871 R44 2.04956 -0.00001 0.00000 0.00002 0.00002 2.04958 R45 2.62075 -0.00004 0.00004 -0.00009 -0.00006 2.62069 R46 2.04775 -0.00002 0.00002 -0.00006 -0.00004 2.04771 R47 2.64574 0.00006 -0.00004 0.00014 0.00010 2.64584 R48 2.04867 0.00001 -0.00001 0.00003 0.00002 2.04869 R49 2.64391 0.00002 -0.00002 0.00002 0.00000 2.64391 R50 2.04883 0.00001 -0.00001 0.00005 0.00004 2.04887 R51 2.71764 -0.00004 0.00003 -0.00008 -0.00004 2.71760 A1 1.56082 0.00000 -0.00000 0.00003 0.00002 1.56085 A2 1.87654 -0.00005 -0.00001 -0.00018 -0.00019 1.87635 A3 2.09756 -0.00001 0.00008 -0.00008 0.00000 2.09756 A4 1.91305 0.00004 -0.00004 0.00012 0.00008 1.91313 A5 2.26397 -0.00002 -0.00003 -0.00006 -0.00009 2.26387 A6 1.95049 -0.00001 -0.00002 0.00010 0.00007 1.95056 A7 1.79315 -0.00005 -0.00000 -0.00002 -0.00002 1.79312 A8 1.79195 -0.00003 -0.00006 0.00020 0.00014 1.79209 A9 1.87189 -0.00002 -0.00003 -0.00008 -0.00010 1.87179 A10 1.90172 -0.00003 0.00009 -0.00040 -0.00031 1.90141 A11 1.92944 0.00001 0.00010 -0.00013 -0.00003 1.92941 A12 1.92118 0.00002 0.00011 -0.00005 0.00006 1.92124 A13 1.91065 -0.00001 -0.00014 0.00022 0.00008 1.91073 A14 1.92817 0.00003 -0.00013 0.00042 0.00029 1.92846 A15 1.94058 -0.00002 -0.00011 0.00011 -0.00001 1.94057 A16 1.94863 0.00000 0.00010 -0.00017 -0.00007 1.94856 A17 1.85787 0.00001 0.00003 -0.00003 -0.00000 1.85787 A18 1.92081 0.00000 0.00001 -0.00006 -0.00004 1.92076 A19 1.91173 0.00000 -0.00008 0.00018 0.00010 1.91183 A20 1.88205 0.00000 0.00005 -0.00001 0.00004 1.88209 A21 1.92779 -0.00002 0.00008 -0.00020 -0.00012 1.92767 A22 1.89933 0.00000 0.00007 0.00000 0.00007 1.89940 A23 1.87793 0.00000 -0.00011 0.00010 -0.00001 1.87792 A24 1.89361 0.00000 0.00001 -0.00011 -0.00009 1.89352 A25 1.95301 0.00002 -0.00006 0.00021 0.00014 1.95315 A26 1.91157 -0.00001 0.00001 -0.00001 0.00001 1.91158 A27 2.13256 0.00005 -0.00015 0.00024 0.00009 2.13265 A28 2.11521 -0.00002 0.00011 -0.00017 -0.00007 2.11515 A29 2.03541 -0.00002 0.00004 -0.00006 -0.00002 2.03539 A30 1.91698 0.00001 -0.00000 -0.00006 -0.00006 1.91692 A31 1.92913 -0.00001 -0.00005 0.00008 0.00003 1.92915 A32 1.91890 -0.00001 0.00002 -0.00002 -0.00001 1.91889 A33 1.90329 -0.00000 -0.00000 0.00004 0.00004 1.90333 A34 1.89929 0.00000 0.00002 -0.00002 -0.00000 1.89929 A35 1.89581 0.00001 0.00002 -0.00002 0.00001 1.89582 A36 1.98875 -0.00000 0.00003 -0.00008 -0.00005 1.98870 A37 2.11378 0.00004 -0.00001 0.00021 0.00020 2.11398 A38 2.18066 -0.00004 -0.00002 -0.00013 -0.00015 2.18050 A39 2.07454 0.00003 -0.00008 0.00014 0.00006 2.07460 A40 2.04864 -0.00003 0.00010 -0.00014 -0.00005 2.04859 A41 2.15998 0.00000 -0.00002 0.00000 -0.00001 2.15997 A42 2.12732 0.00001 -0.00002 0.00004 0.00002 2.12734 A43 2.06277 -0.00000 0.00005 -0.00012 -0.00007 2.06269 A44 2.09306 -0.00001 -0.00002 0.00008 0.00005 2.09311 A45 2.00339 -0.00000 0.00001 -0.00003 -0.00002 2.00337 A46 2.07585 0.00004 -0.00003 0.00012 0.00008 2.07593 A47 2.20392 -0.00004 0.00003 -0.00009 -0.00007 2.20386 A48 2.04227 0.00000 -0.00001 0.00004 0.00003 2.04230 A49 2.11475 0.00001 -0.00001 0.00005 0.00005 2.11480 A50 2.12616 -0.00001 0.00002 -0.00009 -0.00007 2.12609 A51 2.06712 -0.00000 -0.00001 0.00001 0.00000 2.06712 A52 2.12485 0.00000 -0.00002 0.00004 0.00002 2.12487 A53 2.09122 0.00000 0.00002 -0.00005 -0.00002 2.09119 A54 1.92534 -0.00000 0.00007 -0.00020 -0.00013 1.92521 A55 2.13951 0.00000 0.00000 0.00009 0.00010 2.13960 A56 2.21831 0.00000 -0.00007 0.00011 0.00004 2.21835 A57 1.92130 0.00001 -0.00001 -0.00002 -0.00003 1.92127 A58 2.11008 -0.00000 -0.00002 0.00009 0.00006 2.11014 A59 2.25176 -0.00000 0.00003 -0.00006 -0.00003 2.25173 A60 2.06678 -0.00000 -0.00002 -0.00000 -0.00002 2.06676 A61 2.08214 -0.00000 -0.00000 0.00003 0.00003 2.08217 A62 2.13427 0.00001 0.00002 -0.00003 -0.00001 2.13425 A63 2.11836 -0.00005 0.00006 -0.00016 -0.00010 2.11827 A64 2.08486 0.00004 -0.00003 0.00008 0.00006 2.08491 A65 2.07996 0.00001 -0.00003 0.00007 0.00004 2.08001 A66 2.00109 0.00005 0.00004 -0.00011 -0.00007 2.00103 A67 2.12483 -0.00003 -0.00001 -0.00001 -0.00002 2.12481 A68 2.15725 -0.00001 -0.00004 0.00012 0.00008 2.15734 A69 2.10626 -0.00001 0.00002 -0.00005 -0.00003 2.10623 A70 2.09959 0.00001 -0.00001 0.00001 0.00000 2.09959 A71 2.07725 0.00000 -0.00001 0.00004 0.00003 2.07729 A72 2.10542 0.00000 0.00001 -0.00004 -0.00003 2.10538 A73 2.07647 0.00001 -0.00001 0.00001 0.00001 2.07648 A74 2.10129 -0.00001 -0.00000 0.00003 0.00002 2.10132 A75 2.08704 -0.00001 0.00002 -0.00001 0.00001 2.08705 A76 2.10291 -0.00001 0.00001 -0.00002 -0.00001 2.10290 A77 2.09322 0.00002 -0.00003 0.00003 0.00000 2.09322 A78 2.08764 -0.00002 0.00003 -0.00003 -0.00001 2.08764 A79 2.10326 0.00000 -0.00001 0.00001 -0.00000 2.10326 A80 2.09228 0.00002 -0.00002 0.00003 0.00001 2.09228 A81 2.10002 0.00003 -0.00005 0.00007 0.00002 2.10004 A82 2.09101 0.00001 0.00003 0.00002 0.00005 2.09107 A83 2.09215 -0.00005 0.00001 -0.00009 -0.00007 2.09207 A84 3.14286 -0.00012 -0.00036 -0.00435 -0.00471 3.13816 A85 3.14154 0.00000 -0.00002 0.00004 0.00002 3.14156 D1 0.00642 -0.00001 -0.00015 -0.00002 -0.00016 0.00625 D2 -3.13735 -0.00000 0.00010 -0.00007 0.00003 -3.13733 D3 -0.00629 0.00000 0.00017 -0.00012 0.00005 -0.00624 D4 3.12600 0.00001 0.00001 0.00018 0.00019 3.12619 D5 -2.89395 -0.00002 -0.00029 -0.00097 -0.00126 -2.89521 D6 -0.81481 -0.00002 -0.00012 -0.00129 -0.00142 -0.81623 D7 1.30730 -0.00000 -0.00016 -0.00112 -0.00128 1.30602 D8 3.02859 -0.00001 -0.00022 0.00021 -0.00001 3.02858 D9 0.01443 -0.00001 -0.00028 0.00032 0.00005 0.01447 D10 -1.02171 0.00001 -0.00002 0.00069 0.00067 -1.02104 D11 1.05529 0.00000 0.00009 0.00044 0.00053 1.05582 D12 3.12510 -0.00000 0.00008 0.00049 0.00057 3.12567 D13 1.96362 0.00001 0.00006 0.00056 0.00062 1.96423 D14 -2.24257 0.00001 0.00017 0.00031 0.00047 -2.24210 D15 -0.17276 0.00000 0.00016 0.00036 0.00052 -0.17225 D16 -0.02030 0.00001 0.00031 -0.00038 -0.00007 -0.02037 D17 3.12809 0.00001 0.00003 -0.00002 0.00001 3.12811 D18 -3.01858 0.00000 0.00023 -0.00025 -0.00002 -3.01860 D19 0.12981 0.00000 -0.00005 0.00011 0.00007 0.12987 D20 -0.00457 0.00001 0.00008 0.00015 0.00023 -0.00434 D21 3.13930 0.00000 -0.00018 0.00021 0.00003 3.13933 D22 -0.00049 -0.00001 0.00006 -0.00026 -0.00020 -0.00069 D23 -3.13447 -0.00001 -0.00000 -0.00024 -0.00025 -3.13472 D24 -0.00431 0.00000 0.00016 -0.00017 -0.00001 -0.00431 D25 3.13196 0.00000 0.00006 -0.00004 0.00002 3.13198 D26 0.01630 -0.00000 -0.00020 0.00026 0.00006 0.01636 D27 -3.13248 -0.00000 0.00010 -0.00013 -0.00003 -3.13250 D28 -0.00734 -0.00000 0.00002 -0.00006 -0.00004 -0.00738 D29 3.13969 -0.00000 0.00012 -0.00018 -0.00006 3.13963 D30 -0.92257 -0.00002 -0.00155 -0.00004 -0.00159 -0.92416 D31 1.23002 -0.00003 -0.00155 -0.00016 -0.00171 1.22831 D32 -3.00355 -0.00002 -0.00141 -0.00029 -0.00170 -3.00526 D33 -2.98915 0.00002 -0.00170 0.00052 -0.00119 -2.99034 D34 -0.83657 0.00001 -0.00170 0.00040 -0.00130 -0.83787 D35 1.21305 0.00002 -0.00157 0.00027 -0.00130 1.21175 D36 1.17140 -0.00003 -0.00153 -0.00011 -0.00164 1.16976 D37 -2.95920 -0.00003 -0.00152 -0.00024 -0.00176 -2.96096 D38 -0.90959 -0.00002 -0.00139 -0.00036 -0.00175 -0.91134 D39 1.29010 0.00001 0.00068 0.00002 0.00070 1.29080 D40 -0.79036 0.00002 0.00053 0.00020 0.00074 -0.78962 D41 -2.90135 0.00001 0.00055 0.00015 0.00070 -2.90065 D42 -2.94494 -0.00002 0.00076 -0.00034 0.00042 -2.94452 D43 1.25778 -0.00002 0.00062 -0.00016 0.00046 1.25824 D44 -0.85321 -0.00002 0.00064 -0.00021 0.00043 -0.85278 D45 -0.83277 0.00000 0.00058 0.00018 0.00075 -0.83202 D46 -2.91324 0.00001 0.00043 0.00036 0.00079 -2.91244 D47 1.25896 0.00000 0.00045 0.00031 0.00076 1.25972 D48 -3.04227 -0.00000 0.00090 -0.00008 0.00083 -3.04144 D49 0.10080 -0.00000 0.00096 -0.00017 0.00079 0.10159 D50 1.18257 0.00003 0.00096 -0.00004 0.00092 1.18349 D51 -1.95756 0.00002 0.00102 -0.00013 0.00089 -1.95667 D52 -0.93585 -0.00001 0.00100 -0.00039 0.00061 -0.93525 D53 2.20721 -0.00002 0.00106 -0.00048 0.00057 2.20778 D54 1.10740 -0.00000 0.00014 -0.00012 0.00002 1.10742 D55 -0.99348 -0.00000 0.00018 -0.00018 -0.00000 -0.99348 D56 -3.08630 0.00000 0.00017 -0.00020 -0.00002 -3.08632 D57 -1.06102 0.00001 0.00009 0.00006 0.00016 -1.06087 D58 3.12128 0.00001 0.00013 0.00000 0.00013 3.12142 D59 1.02846 0.00001 0.00012 -0.00001 0.00011 1.02857 D60 -3.12729 -0.00000 0.00007 0.00001 0.00008 -3.12721 D61 1.05502 -0.00000 0.00010 -0.00005 0.00005 1.05507 D62 -1.03780 0.00000 0.00010 -0.00007 0.00003 -1.03777 D63 1.86296 0.00001 0.00004 -0.00044 -0.00040 1.86256 D64 -1.28106 0.00002 0.00031 -0.00050 -0.00019 -1.28125 D65 -2.25647 -0.00001 -0.00003 -0.00047 -0.00050 -2.25696 D66 0.88270 -0.00000 0.00024 -0.00053 -0.00028 0.88241 D67 -0.17203 -0.00000 -0.00008 -0.00030 -0.00038 -0.17241 D68 2.96714 0.00001 0.00019 -0.00036 -0.00017 2.96697 D69 0.00763 0.00000 0.00002 0.00019 0.00020 0.00784 D70 3.14064 -0.00000 0.00001 0.00000 0.00001 3.14065 D71 -3.13537 0.00001 -0.00004 0.00028 0.00024 -3.13513 D72 -0.00236 0.00000 -0.00005 0.00009 0.00004 -0.00232 D73 3.14025 0.00000 0.00001 -0.00011 -0.00010 3.14015 D74 0.00762 -0.00000 0.00006 -0.00019 -0.00014 0.00748 D75 0.00005 -0.00000 0.00007 -0.00019 -0.00013 -0.00008 D76 -3.13258 -0.00000 0.00011 -0.00028 -0.00017 -3.13275 D77 3.13610 -0.00001 -0.00001 -0.00013 -0.00014 3.13597 D78 -0.00377 -0.00000 -0.00001 -0.00010 -0.00010 -0.00387 D79 0.00298 0.00000 0.00000 0.00005 0.00005 0.00303 D80 -3.13690 0.00000 0.00000 0.00009 0.00009 -3.13681 D81 0.00145 0.00000 -0.00003 0.00016 0.00012 0.00158 D82 -3.13979 0.00000 -0.00002 0.00002 0.00001 -3.13979 D83 3.13394 0.00000 -0.00008 0.00025 0.00016 3.13410 D84 -0.00731 0.00000 -0.00006 0.00011 0.00005 -0.00726 D85 0.00527 0.00000 -0.00017 0.00024 0.00007 0.00534 D86 -3.12605 0.00000 0.00001 -0.00010 -0.00009 -3.12614 D87 3.13860 0.00000 -0.00010 0.00023 0.00012 3.13872 D88 0.00728 -0.00000 0.00008 -0.00011 -0.00003 0.00725 D89 -2.95274 -0.00001 0.00002 -0.00054 -0.00053 -2.95327 D90 0.18896 -0.00001 -0.00003 -0.00038 -0.00040 0.18856 D91 0.19742 -0.00000 -0.00005 -0.00053 -0.00058 0.19684 D92 -2.94406 -0.00000 -0.00010 -0.00036 -0.00046 -2.94452 D93 3.14096 -0.00000 -0.00001 0.00008 0.00007 3.14102 D94 -0.00131 -0.00000 0.00003 -0.00010 -0.00006 -0.00138 D95 -0.00237 -0.00000 -0.00001 0.00004 0.00003 -0.00233 D96 3.13855 -0.00000 0.00003 -0.00013 -0.00010 3.13845 D97 3.14011 -0.00000 0.00003 -0.00018 -0.00015 3.13995 D98 -0.00080 -0.00000 -0.00002 -0.00001 -0.00002 -0.00082 D99 -0.00182 -0.00000 0.00001 -0.00005 -0.00004 -0.00186 D100 3.14045 0.00000 -0.00003 0.00013 0.00009 3.14055 D101 -3.13314 -0.00000 -0.00002 0.00008 0.00006 -3.13308 D102 0.02197 -0.00000 -0.00001 0.00002 0.00002 0.02199 D103 0.00835 -0.00000 0.00002 -0.00008 -0.00006 0.00828 D104 -3.11973 -0.00000 0.00004 -0.00014 -0.00010 -3.11983 D105 3.13486 0.00000 0.00002 -0.00008 -0.00006 3.13479 D106 -0.00401 0.00000 0.00001 -0.00008 -0.00007 -0.00408 D107 -0.00663 0.00000 -0.00002 0.00008 0.00006 -0.00657 D108 3.13768 0.00000 -0.00003 0.00009 0.00005 3.13774 D109 -0.00454 0.00000 -0.00001 0.00006 0.00005 -0.00449 D110 -3.13934 -0.00000 0.00000 -0.00002 -0.00001 -3.13936 D111 3.12371 0.00000 -0.00003 0.00011 0.00009 3.12379 D112 -0.01110 0.00000 -0.00001 0.00004 0.00003 -0.01107 D113 0.00115 -0.00000 0.00001 -0.00005 -0.00004 0.00111 D114 -3.13881 0.00000 -0.00001 0.00002 0.00001 -3.13880 D115 3.13998 -0.00000 0.00002 -0.00006 -0.00003 3.13995 D116 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 D117 -0.00106 -0.00000 -0.00000 -0.00002 -0.00003 -0.00109 D118 -3.13937 -0.00000 0.00002 -0.00010 -0.00008 -3.13945 D119 3.13378 0.00000 -0.00001 0.00005 0.00003 3.13382 D120 -0.00453 -0.00000 0.00000 -0.00003 -0.00002 -0.00455 D121 0.00275 0.00000 0.00000 0.00002 0.00002 0.00277 D122 3.14105 0.00000 -0.00002 0.00010 0.00008 3.14113 D123 -3.14047 -0.00000 0.00002 -0.00005 -0.00003 -3.14050 D124 -0.00216 0.00000 -0.00000 0.00003 0.00003 -0.00213 Item Value Threshold Converged? Maximum Force 0.000122 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.010091 0.000006 NO RMS Displacement 0.002291 0.000004 NO Predicted change in Energy=-5.434764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755003 -1.555472 2.612425 2 9 0 -3.553248 -0.918526 1.743482 3 9 0 -6.941665 -0.984284 -1.482711 4 8 0 -0.784771 0.301834 -1.226731 5 7 0 -2.198201 2.004232 0.780564 6 7 0 1.567988 -1.039092 0.239167 7 7 0 -1.989602 2.741207 -0.329957 8 7 0 -3.822954 3.467203 0.761560 9 7 0 8.694708 0.788715 -1.724393 10 6 0 -1.506097 -0.181845 -0.119684 11 6 0 -0.868224 -1.540786 0.288397 12 6 0 -1.383254 0.833022 1.042331 13 6 0 -2.976799 -0.398470 -0.489273 14 6 0 -0.782539 -2.492907 -0.907175 15 6 0 0.497362 -1.353068 0.898523 16 6 0 -3.934186 -0.761328 0.456073 17 6 0 -3.422696 -0.241297 -1.802187 18 6 0 2.667161 -0.934502 1.067862 19 6 0 -5.270374 -0.964172 0.158543 20 6 0 -4.755264 -0.436097 -2.154529 21 6 0 -3.300441 2.439560 1.409526 22 6 0 2.413499 -1.176706 2.390464 23 6 0 -5.654230 -0.794228 -1.163090 24 6 0 3.971677 -0.574136 0.481229 25 6 0 -2.987644 3.607565 -0.296601 26 6 0 5.156477 -0.669904 1.223146 27 6 0 4.030594 -0.126303 -0.844682 28 6 0 6.373182 -0.318010 0.660880 29 6 0 5.243014 0.226583 -1.418055 30 6 0 6.417770 0.132547 -0.664012 31 6 0 7.678072 0.496524 -1.253308 32 1 0 -1.521324 -1.972334 1.054224 33 1 0 -0.338149 1.141651 1.123900 34 1 0 -1.712517 0.407653 1.990269 35 1 0 -0.121513 -2.074384 -1.666754 36 1 0 -1.771714 -2.650651 -1.343002 37 1 0 -0.384613 -3.458117 -0.586932 38 1 0 -1.022867 1.238170 -1.344927 39 1 0 -2.697684 0.032474 -2.559627 40 1 0 -5.979923 -1.241402 0.927848 41 1 0 -5.098584 -0.315071 -3.174716 42 1 0 -3.668550 1.987060 2.319869 43 1 0 3.092466 -1.145878 3.229633 44 1 0 -3.109304 4.364168 -1.058296 45 1 0 5.134493 -1.033593 2.244706 46 1 0 3.112805 -0.056938 -1.416560 47 1 0 7.288248 -0.395281 1.237071 48 1 0 5.286009 0.575432 -2.443713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440922 0.000000 3 F 8.736996 4.679104 0.000000 4 O 4.534270 4.239800 6.294996 0.000000 5 N 4.974799 3.362421 6.045998 2.987504 0.000000 6 N 2.561239 5.338966 8.682285 3.079353 4.872280 7 N 5.886588 4.487514 6.303257 2.864675 1.349037 8 N 7.043483 4.502391 5.880378 4.816992 2.186428 9 N 9.345700 12.843412 15.738427 9.505011 11.243120 10 C 3.803135 2.864422 5.661021 1.407057 2.463410 11 C 2.834817 3.116703 6.350843 2.387012 3.818144 12 C 3.569627 2.875484 6.369802 2.406031 1.450654 13 C 4.988539 2.363884 4.129197 2.416455 2.826956 14 C 3.953530 4.145056 6.367262 2.812952 5.007677 15 C 1.744937 4.160555 7.819552 2.983164 4.307138 16 C 5.221974 1.351757 3.585181 3.725716 3.281351 17 C 6.218442 3.612126 3.610712 2.754050 3.634885 18 C 2.535276 6.257012 9.941702 4.325450 5.691261 19 C 6.532713 2.337228 2.342506 4.862344 4.317010 20 C 7.371559 4.107562 2.352063 4.143690 4.594404 21 C 5.818408 3.384106 5.774621 4.224727 1.341654 22 C 1.715616 6.007271 10.127073 5.049664 5.829059 23 C 7.477451 3.588557 1.340062 4.991697 4.853176 24 C 3.981458 7.637825 11.096230 5.129156 6.693652 25 C 7.009051 4.996733 6.174643 4.079908 2.086667 26 C 4.699713 8.728796 12.401030 6.499585 7.838251 27 C 4.972284 8.052383 11.024232 4.849433 6.780744 28 C 6.074847 10.003332 13.502742 7.428564 8.881201 29 C 6.289891 9.417049 12.244868 6.031290 7.960254 30 C 6.756581 10.311255 13.431013 7.226473 8.934482 31 C 8.190450 11.710067 14.696331 8.465124 10.195617 32 H 2.789879 2.390461 6.065673 3.304104 4.043035 33 H 3.268817 3.868471 7.410833 2.535789 2.078875 34 H 3.213968 2.282092 6.429858 3.349776 2.061151 35 H 4.398741 4.974186 6.909173 2.505982 5.190097 36 H 4.819659 3.962386 5.433663 3.115244 5.134137 37 H 3.892899 4.681944 7.065211 3.834932 5.915776 38 H 5.160028 4.537888 6.323801 0.973337 2.546757 39 H 6.418157 4.489224 4.494988 2.346999 3.910779 40 H 6.949508 2.580360 2.608037 5.832101 4.985705 41 H 8.324306 5.190462 2.589918 4.773280 5.425461 42 H 5.674763 2.964446 5.831105 4.871810 2.128774 43 H 2.452029 6.813651 11.086753 6.081777 6.626635 44 H 7.965500 5.996156 6.593410 4.683415 3.127428 45 H 4.425778 8.702949 12.638421 6.990846 8.070967 46 H 4.902810 7.427278 10.097362 3.918654 6.105945 47 H 6.776499 10.865922 14.499468 8.469352 9.795855 48 H 7.115848 9.894290 12.364152 6.197602 8.273502 6 7 8 9 10 6 N 0.000000 7 N 5.222166 0.000000 8 N 7.045697 2.253810 0.000000 9 N 7.614892 10.950395 13.040173 0.000000 10 C 3.211486 2.970223 4.411345 10.371764 0.000000 11 C 2.487820 4.469375 5.833890 10.046270 1.555678 12 C 3.586044 2.427345 3.601372 10.450934 1.547684 13 C 4.647161 3.295074 4.150180 11.796567 1.531825 14 C 2.992098 5.402419 6.895775 10.062558 2.546505 15 C 1.295983 4.945426 6.474481 8.869239 2.534236 16 C 5.513449 4.082523 4.241010 12.909145 2.561818 17 C 5.450737 3.621677 4.526143 12.161351 2.551021 18 C 1.380528 6.095095 7.847957 6.862761 4.403730 19 C 6.839248 4.973120 4.700610 14.200055 3.854767 20 C 6.787996 4.590556 4.960698 13.512473 3.842177 21 C 6.096914 2.198884 1.322471 12.507211 3.525609 22 C 2.315579 6.491382 7.944342 7.761991 4.759603 23 C 7.361163 5.159740 5.021717 14.446896 4.320963 24 C 2.460183 6.869234 8.784491 5.387871 5.524581 25 C 6.529338 1.322035 1.355414 12.102143 4.072581 26 C 3.739221 8.069341 9.897419 4.830593 6.814051 27 C 2.841187 6.688073 8.784732 4.833746 5.584232 28 C 4.877262 8.959728 10.876542 3.507684 7.919018 29 C 4.225416 7.734212 9.871379 3.510559 6.884989 30 C 5.070391 8.809121 10.863914 2.596037 7.948761 31 C 6.474468 9.967704 12.048163 1.157948 9.278699 32 H 3.328529 4.934847 5.913689 10.941270 2.141061 33 H 3.028490 2.720216 4.205158 9.477860 2.159223 34 H 3.990130 3.302378 3.914654 11.056864 2.200458 35 H 2.749324 5.335419 7.092712 9.269650 2.809307 36 H 4.031624 5.490525 6.787113 11.023642 2.768043 37 H 3.216640 6.408872 7.848610 10.087788 3.494282 38 H 3.795761 2.055203 4.152874 9.735362 1.936794 39 H 5.213201 3.579112 4.908551 11.447974 2.723809 40 H 7.581963 5.776323 5.181807 15.049935 4.715412 41 H 7.524758 5.205694 5.605987 13.913183 4.717726 42 H 6.395955 3.226326 2.154761 13.063010 3.915580 43 H 3.358321 7.321716 8.671501 7.724645 5.770100 44 H 7.263311 2.101954 2.150748 12.351609 4.910957 45 H 4.091720 8.463495 10.133743 5.634685 7.100229 46 H 2.468303 5.919872 8.078895 5.653983 4.799140 47 H 5.842233 9.918248 11.773008 3.485720 8.900946 48 H 4.860886 7.879915 10.080145 3.490292 7.218537 11 12 13 14 15 11 C 0.000000 12 C 2.543352 0.000000 13 C 2.521060 2.530172 0.000000 14 C 1.530774 3.901697 3.062039 0.000000 15 C 1.507420 2.887280 3.860961 2.489563 0.000000 16 C 3.167932 3.064785 1.393533 3.845737 4.492720 17 C 3.547470 3.661253 1.395447 3.583466 4.888427 18 C 3.670707 4.419350 5.879310 4.269640 2.216281 19 C 4.441652 4.372721 2.449525 4.859368 5.828000 20 C 4.722002 4.816745 2.436684 4.644233 6.144268 21 C 4.797475 2.528123 3.429956 6.003013 5.391517 22 C 3.914198 4.502421 6.160669 4.777182 2.434866 23 C 5.056681 5.074748 2.789139 5.165693 6.511884 24 C 4.939254 5.565089 7.018123 5.311489 3.584932 25 C 5.598186 3.473456 4.010681 6.515447 6.179116 26 C 6.158670 6.712642 8.316023 6.567611 4.720112 27 C 5.223317 5.812991 7.021677 5.363858 4.126433 28 C 7.353358 7.850648 9.420799 7.641551 5.971020 29 C 6.586562 7.094272 8.295701 6.630528 5.512082 30 C 7.536102 8.016124 9.411187 7.667893 6.300779 31 C 8.920015 9.353653 10.719657 8.979891 7.721009 32 H 1.095110 2.808777 2.641560 2.159603 2.117268 33 H 2.859111 1.092771 3.454964 4.187214 2.640548 34 H 2.721326 1.089926 2.897649 4.203961 3.029127 35 H 2.159842 4.169430 3.513944 1.090448 2.735681 36 H 2.170151 4.239893 2.693213 1.092381 3.443379 37 H 2.162461 4.697410 4.011284 1.092031 2.723176 38 H 3.227112 2.448065 2.688602 3.764348 3.749490 39 H 3.732735 3.916977 2.133069 3.574343 4.907835 40 H 5.160233 5.044374 3.426007 5.652113 6.478313 41 H 5.602809 5.736313 3.423526 5.339752 6.998808 42 H 4.941093 2.861203 3.749740 6.230006 5.525531 43 H 4.949130 5.360261 7.157154 5.826090 3.494505 44 H 6.457902 4.456554 4.798340 7.242661 7.037326 45 H 6.333798 6.885563 8.583186 6.861138 4.839139 46 H 4.577911 5.201223 6.169261 4.622458 3.725601 47 H 8.290971 8.760228 10.409201 8.610193 6.866448 48 H 7.058143 7.529802 8.546480 6.971579 6.149862 16 17 18 19 20 16 C 0.000000 17 C 2.373140 0.000000 18 C 6.631897 6.767871 0.000000 19 C 1.383860 2.789431 7.989506 0.000000 20 C 2.755936 1.392059 8.107071 2.427860 0.000000 21 C 3.399469 4.185336 6.863913 4.126861 4.805038 22 C 6.648873 7.246688 1.368314 8.004283 8.520365 23 C 2.362483 2.386194 8.616402 1.386702 1.385406 24 C 7.908119 7.746065 1.475047 9.255904 9.117333 25 C 4.533176 4.155695 7.380309 5.130184 4.788275 26 C 9.123427 9.107061 2.508151 10.485190 10.474062 27 C 8.095242 7.515423 2.483941 9.392364 8.888362 28 C 10.318929 10.101079 3.778926 11.672286 11.479668 29 C 9.418563 8.686829 3.763366 10.697424 10.047243 30 C 10.450675 9.913122 4.266738 11.768267 11.286350 31 C 11.804606 11.138793 5.704814 13.106839 12.500793 32 H 2.765181 3.843279 4.315169 3.984221 4.807753 33 H 4.122961 4.470901 3.653141 5.449151 5.722612 34 H 2.942123 4.210531 4.672664 4.230304 5.210525 35 H 4.557081 3.778407 4.068681 5.574500 4.938983 36 H 3.388583 2.956616 5.334890 4.164069 3.803208 37 H 4.578209 4.588543 4.291888 5.535897 5.540086 38 H 3.964513 2.856061 4.915116 5.015181 4.170061 39 H 3.354624 1.083655 6.547922 3.873046 2.148790 40 H 2.153621 3.872043 8.653661 1.082657 3.413115 41 H 3.838957 2.167459 8.870736 3.400215 1.083189 42 H 3.331356 4.692266 7.088320 3.993361 5.203160 43 H 7.564017 8.281595 2.213327 8.910763 9.543576 44 H 5.407813 4.675670 8.121822 5.877255 5.191671 45 H 9.247393 9.498977 2.735417 10.612170 10.840552 46 H 7.325503 6.549464 2.672278 8.577979 7.911692 47 H 11.255531 11.134861 4.655517 12.617680 12.512026 48 H 9.757442 8.770413 4.633511 10.980862 10.096236 21 22 23 24 25 21 C 0.000000 22 C 6.832915 0.000000 23 C 4.755635 8.823961 0.000000 24 C 7.926399 2.536964 9.767821 0.000000 25 C 2.091159 7.699475 5.218934 8.156212 0.000000 26 C 9.012379 3.023807 11.071630 1.401201 9.323792 27 C 8.087594 3.766233 9.713050 1.400737 7.968553 28 C 10.086805 4.405440 12.174247 2.421797 10.195684 29 C 9.267314 4.947746 10.947922 2.421720 8.968413 30 C 10.201250 5.203668 12.117805 2.791837 10.033572 31 C 11.462715 6.617591 13.394942 4.229929 11.151295 32 H 4.770357 4.231003 4.835839 5.697046 5.925378 33 H 3.246741 3.814516 6.102350 4.683113 3.888236 34 H 2.643371 4.437832 5.188959 5.962480 4.134629 35 H 6.320188 4.867559 5.701178 4.859916 6.509729 36 H 5.985287 5.798904 4.307273 6.373874 6.460550 37 H 6.875354 4.679653 5.932716 5.332502 7.535511 38 H 3.770635 5.620799 5.060952 5.618253 3.251672 39 H 4.680977 7.217320 3.372672 7.354941 4.241066 40 H 4.578331 8.520150 2.162883 9.983940 5.827992 41 H 5.642391 9.388558 2.141255 9.782775 5.303460 42 H 1.081196 6.856071 4.879498 8.265191 3.152076 43 H 7.552312 1.079885 9.794099 2.941704 8.485121 44 H 3.135409 8.549654 5.752972 8.769109 1.080476 45 H 9.160155 2.728651 11.316666 2.161734 9.693694 46 H 7.439690 4.029434 8.801634 2.146335 7.204053 47 H 10.962956 5.069923 13.169195 3.406308 11.134132 48 H 9.594246 5.889870 11.099766 3.406503 9.069579 26 27 28 29 30 26 C 0.000000 27 C 2.416408 0.000000 28 C 1.385764 2.791269 0.000000 29 C 2.790542 1.386812 2.428133 0.000000 30 C 2.407521 2.407957 1.400118 1.399098 0.000000 31 C 3.721804 3.722766 2.455672 2.455508 1.438092 32 H 6.805724 6.151217 8.075563 7.530184 8.391190 33 H 5.786406 4.956706 6.883818 6.200666 7.060975 34 H 6.995190 6.426926 8.226322 7.747830 8.557012 35 H 6.179100 4.659487 7.119255 5.842470 6.974114 36 H 7.649073 6.347239 8.706095 7.582250 8.676110 37 H 6.461749 5.537281 7.555468 6.777756 7.692284 38 H 6.958451 5.258279 7.819622 6.347434 7.553088 39 H 8.745888 6.945213 9.631984 8.024684 9.311009 40 H 11.154964 10.227207 12.390445 11.559090 12.574759 41 H 11.163932 9.423725 12.096000 10.503709 11.795355 42 H 9.281345 8.588219 10.435610 9.822796 10.680666 43 H 2.917650 4.303447 4.248170 5.301840 5.277546 44 H 9.943339 8.437304 10.714284 9.327928 10.432028 45 H 1.084590 3.403834 2.134224 3.875001 3.386344 46 H 3.394167 1.083601 3.874786 2.148994 3.394853 47 H 2.149432 3.875352 1.084119 3.408723 2.156491 48 H 3.874725 2.150674 3.408619 1.084213 2.155079 31 32 33 34 35 31 C 0.000000 32 H 9.800452 0.000000 33 H 8.386126 3.331915 0.000000 34 H 9.935384 2.564580 1.782761 0.000000 35 H 8.222776 3.061635 4.263515 4.697405 0.000000 36 H 9.960483 2.503897 4.745763 4.524093 1.777656 37 H 9.005007 2.488585 4.907848 4.832129 1.774811 38 H 8.732971 4.038777 2.563837 3.505553 3.448046 39 H 10.467958 4.296859 4.512876 4.670424 3.445683 40 H 13.939823 4.519883 6.127560 4.696688 6.461175 41 H 12.945788 5.781630 6.577376 6.218106 5.490024 42 H 11.988959 4.678593 3.638218 2.535592 6.705964 43 H 6.619821 5.167445 4.629905 5.199744 5.930126 44 H 11.461422 6.865542 4.777645 5.186402 7.124048 45 H 4.587718 6.826301 5.994807 7.001677 6.633881 46 H 4.601590 5.590050 4.449678 5.925037 3.820144 47 H 2.673812 8.951485 7.780546 9.067843 8.133643 48 H 2.673061 8.066378 6.684281 8.286598 6.071778 36 37 38 39 40 36 H 0.000000 37 H 1.774174 0.000000 38 H 3.960265 4.799691 0.000000 39 H 3.088164 4.628828 2.394621 0.000000 40 H 4.985154 6.206116 5.990508 4.955637 0.000000 41 H 4.458494 6.228714 4.729921 2.502687 4.297195 42 H 6.206687 6.991686 4.581615 5.345322 4.207509 43 H 6.843506 5.657092 6.598958 8.272236 9.360319 44 H 7.146879 8.296641 3.769249 4.602933 6.603608 45 H 7.948725 6.660107 7.480605 9.249925 11.194085 46 H 5.530939 4.948559 4.334308 5.922532 9.464508 47 H 9.686403 8.460541 8.854914 10.691901 13.298718 48 H 7.837770 7.202299 6.438049 8.002974 11.899140 41 42 43 44 45 41 H 0.000000 42 H 6.126603 0.000000 43 H 10.430686 7.506950 0.000000 44 H 5.507426 4.168381 9.338570 0.000000 45 H 11.601822 9.307178 2.269926 10.392585 0.000000 46 H 8.401468 8.007846 4.772139 7.641281 4.294874 47 H 13.149293 11.264964 4.705134 11.663196 2.461997 48 H 10.448307 10.240534 6.321502 9.314246 4.959152 46 47 48 46 H 0.000000 47 H 4.958886 0.000000 48 H 2.485508 4.301095 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894732 0.0617968 0.0598449 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0528529338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000071 0.000090 -0.000147 Rot= 1.000000 -0.000017 0.000020 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1781. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2624 195. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074580 A.U. after 8 cycles NFock= 8 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 0.000022426 0.000001287 0.000015064 2 9 0.000001664 -0.000001503 -0.000022651 3 9 -0.000016505 -0.000006490 -0.000006367 4 8 0.000059130 -0.000022194 0.000000933 5 7 -0.000003517 0.000012955 -0.000056305 6 7 0.000012090 0.000018381 -0.000055535 7 7 0.000043083 -0.000014261 0.000019252 8 7 -0.000099347 0.000052385 0.000021109 9 7 -0.000023880 0.000045531 -0.000132205 10 6 -0.000025613 0.000006961 0.000003966 11 6 -0.000011796 -0.000016321 -0.000007737 12 6 0.000012181 -0.000016404 0.000019782 13 6 0.000011323 -0.000006178 0.000013234 14 6 -0.000004640 0.000015231 0.000005063 15 6 -0.000015225 -0.000006142 0.000021694 16 6 -0.000010325 -0.000004729 0.000011705 17 6 -0.000002895 -0.000007753 -0.000014568 18 6 0.000004170 -0.000015797 0.000002494 19 6 0.000011485 -0.000005538 0.000019286 20 6 0.000000483 0.000011373 -0.000006587 21 6 0.000026456 0.000029715 -0.000016324 22 6 -0.000015737 -0.000006277 -0.000009381 23 6 0.000018099 0.000012777 0.000003890 24 6 -0.000021989 0.000013147 -0.000003990 25 6 0.000012619 -0.000061247 0.000062313 26 6 0.000006480 -0.000011962 0.000023779 27 6 -0.000003112 -0.000001337 -0.000017891 28 6 0.000065317 0.000001442 0.000018775 29 6 -0.000024166 0.000004209 -0.000015316 30 6 -0.000078021 0.000039904 -0.000140528 31 6 0.000072768 -0.000083522 0.000273394 32 1 0.000000916 0.000012756 -0.000016493 33 1 -0.000004723 -0.000004227 0.000008379 34 1 0.000002825 0.000006548 -0.000000623 35 1 0.000001375 -0.000002462 -0.000014280 36 1 0.000006481 0.000004958 0.000001787 37 1 -0.000000983 0.000005514 -0.000000756 38 1 -0.000025444 -0.000003041 0.000001624 39 1 -0.000013947 0.000000713 -0.000004093 40 1 -0.000004210 -0.000002405 0.000001815 41 1 0.000001543 0.000003237 -0.000005223 42 1 0.000008941 0.000004122 -0.000004331 43 1 -0.000004365 -0.000007187 0.000006574 44 1 0.000001831 -0.000007577 0.000010796 45 1 0.000009230 0.000007306 -0.000016832 46 1 0.000011016 0.000005757 -0.000001480 47 1 -0.000004377 -0.000003175 0.000001886 48 1 -0.000009115 0.000001520 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273394 RMS 0.000036146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291981 RMS 0.000023433 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= 1.34D-07 DEPred=-5.43D-07 R=-2.46D-01 Trust test=-2.46D-01 RLast= 7.87D-03 DXMaxT set to 1.52D-01 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00306 0.00381 0.00489 0.00696 0.00910 Eigenvalues --- 0.00964 0.01084 0.01273 0.01420 0.01498 Eigenvalues --- 0.01578 0.01703 0.01746 0.01786 0.02004 Eigenvalues --- 0.02087 0.02100 0.02146 0.02149 0.02154 Eigenvalues --- 0.02183 0.02185 0.02194 0.02205 0.02209 Eigenvalues --- 0.02215 0.02235 0.02238 0.02270 0.02273 Eigenvalues --- 0.02284 0.02389 0.02423 0.02495 0.02537 Eigenvalues --- 0.02618 0.02665 0.03899 0.04882 0.05005 Eigenvalues --- 0.05454 0.05539 0.05636 0.05716 0.05955 Eigenvalues --- 0.06654 0.07225 0.07905 0.09160 0.12272 Eigenvalues --- 0.13768 0.15818 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16018 0.16024 0.16060 0.16163 0.16834 Eigenvalues --- 0.17128 0.18828 0.19834 0.21417 0.22142 Eigenvalues --- 0.22467 0.22631 0.23251 0.23541 0.23762 Eigenvalues --- 0.24077 0.24222 0.24593 0.24897 0.24986 Eigenvalues --- 0.25000 0.25128 0.25539 0.25791 0.26736 Eigenvalues --- 0.27682 0.28465 0.28767 0.29280 0.29726 Eigenvalues --- 0.30632 0.31777 0.32548 0.33406 0.34360 Eigenvalues --- 0.34459 0.34569 0.34615 0.34830 0.35158 Eigenvalues --- 0.35371 0.35454 0.35481 0.35503 0.35569 Eigenvalues --- 0.35634 0.35712 0.35862 0.36011 0.36061 Eigenvalues --- 0.36347 0.38804 0.39892 0.41901 0.42446 Eigenvalues --- 0.42987 0.43421 0.45117 0.45516 0.46255 Eigenvalues --- 0.46609 0.46800 0.47182 0.47435 0.47629 Eigenvalues --- 0.47894 0.48133 0.48908 0.49408 0.52428 Eigenvalues --- 0.52796 0.53430 0.54895 0.56578 0.60445 Eigenvalues --- 0.62052 0.65548 1.29523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.17780086D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51943 0.60702 0.09575 -0.11669 -0.07340 RFO-DIIS coefs: 0.00043 -0.00461 -0.02793 Iteration 1 RMS(Cart)= 0.00106882 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29745 0.00001 -0.00016 0.00010 -0.00006 3.29740 R2 3.24205 -0.00002 -0.00003 -0.00000 -0.00004 3.24201 R3 2.55445 -0.00002 -0.00006 0.00002 -0.00004 2.55441 R4 2.53235 0.00002 0.00010 -0.00005 0.00005 2.53240 R5 2.65895 0.00001 0.00013 -0.00010 0.00003 2.65898 R6 1.83934 0.00000 0.00001 -0.00000 0.00000 1.83934 R7 2.54931 -0.00006 0.00004 -0.00008 -0.00004 2.54927 R8 2.74134 0.00002 0.00013 -0.00009 0.00004 2.74137 R9 2.53536 0.00003 -0.00010 0.00009 -0.00001 2.53535 R10 2.44905 0.00004 0.00005 0.00000 0.00005 2.44911 R11 2.60882 0.00002 -0.00006 0.00006 0.00001 2.60882 R12 2.49828 0.00001 0.00001 0.00000 0.00001 2.49830 R13 2.49911 0.00000 0.00010 -0.00007 0.00003 2.49914 R14 2.56136 0.00001 -0.00004 0.00005 0.00001 2.56137 R15 2.18820 0.00004 -0.00001 0.00003 0.00001 2.18822 R16 2.93980 -0.00003 -0.00011 0.00005 -0.00007 2.93974 R17 2.92470 0.00003 -0.00001 0.00005 0.00004 2.92473 R18 2.89473 0.00001 -0.00025 0.00029 0.00004 2.89477 R19 2.89274 -0.00001 -0.00007 0.00006 -0.00002 2.89273 R20 2.84861 -0.00000 0.00002 -0.00002 0.00001 2.84862 R21 2.06946 -0.00002 0.00008 -0.00010 -0.00003 2.06943 R22 2.06504 -0.00000 -0.00002 0.00001 -0.00001 2.06503 R23 2.05966 -0.00001 0.00005 -0.00007 -0.00001 2.05965 R24 2.63340 -0.00000 -0.00010 0.00014 0.00004 2.63344 R25 2.63701 0.00002 -0.00009 0.00010 0.00001 2.63702 R26 2.06065 0.00001 -0.00002 0.00003 0.00001 2.06066 R27 2.06430 -0.00001 0.00004 -0.00005 -0.00001 2.06429 R28 2.06364 -0.00000 0.00002 -0.00003 -0.00001 2.06363 R29 2.61512 -0.00001 0.00004 -0.00005 -0.00001 2.61511 R30 2.63061 -0.00000 0.00005 -0.00004 0.00001 2.63062 R31 2.04781 -0.00001 0.00001 -0.00002 -0.00001 2.04780 R32 2.58574 0.00001 0.00003 -0.00002 0.00001 2.58575 R33 2.78743 0.00000 -0.00005 0.00006 0.00001 2.78744 R34 2.62049 0.00001 -0.00004 0.00005 0.00001 2.62049 R35 2.04593 0.00000 -0.00002 0.00003 0.00001 2.04593 R36 2.61804 0.00001 -0.00003 0.00002 -0.00001 2.61803 R37 2.04693 0.00000 -0.00003 0.00003 0.00000 2.04693 R38 2.04317 -0.00001 0.00001 -0.00002 -0.00001 2.04315 R39 2.04069 0.00000 -0.00002 0.00003 0.00000 2.04069 R40 2.64789 0.00003 -0.00002 0.00006 0.00003 2.64792 R41 2.64701 0.00002 -0.00014 0.00016 0.00002 2.64703 R42 2.04180 -0.00001 0.00001 -0.00002 -0.00001 2.04179 R43 2.61871 0.00000 0.00004 -0.00004 -0.00000 2.61871 R44 2.04958 -0.00002 0.00001 -0.00002 -0.00002 2.04956 R45 2.62069 -0.00001 0.00007 -0.00008 -0.00000 2.62069 R46 2.04771 -0.00001 0.00004 -0.00005 -0.00001 2.04770 R47 2.64584 0.00001 -0.00008 0.00010 0.00002 2.64586 R48 2.04869 -0.00000 -0.00001 0.00001 -0.00000 2.04869 R49 2.64391 0.00003 -0.00004 0.00005 0.00002 2.64393 R50 2.04887 -0.00000 -0.00003 0.00003 -0.00000 2.04886 R51 2.71760 -0.00003 0.00007 -0.00009 -0.00002 2.71758 A1 1.56085 -0.00000 0.00003 -0.00003 0.00001 1.56086 A2 1.87635 -0.00003 0.00009 -0.00022 -0.00013 1.87622 A3 2.09756 -0.00000 0.00012 -0.00010 0.00002 2.09758 A4 1.91313 0.00000 -0.00008 0.00011 0.00003 1.91317 A5 2.26387 -0.00000 -0.00004 -0.00000 -0.00004 2.26383 A6 1.95056 -0.00003 -0.00003 -0.00001 -0.00005 1.95051 A7 1.79312 -0.00003 0.00014 -0.00022 -0.00009 1.79303 A8 1.79209 -0.00009 0.00007 -0.00020 -0.00013 1.79196 A9 1.87179 -0.00002 0.00023 -0.00038 -0.00015 1.87164 A10 1.90141 0.00001 0.00024 -0.00030 -0.00006 1.90135 A11 1.92941 0.00001 0.00006 -0.00002 0.00005 1.92946 A12 1.92124 0.00000 0.00005 -0.00002 0.00003 1.92127 A13 1.91073 -0.00001 -0.00027 0.00030 0.00004 1.91077 A14 1.92846 0.00000 -0.00029 0.00038 0.00009 1.92855 A15 1.94057 -0.00000 -0.00002 0.00001 -0.00001 1.94056 A16 1.94856 -0.00000 0.00020 -0.00022 -0.00002 1.94853 A17 1.85787 -0.00000 -0.00002 0.00004 0.00001 1.85788 A18 1.92076 -0.00000 0.00008 -0.00008 -0.00001 1.92076 A19 1.91183 0.00000 -0.00020 0.00019 -0.00001 1.91182 A20 1.88209 0.00001 -0.00004 0.00009 0.00005 1.88214 A21 1.92767 0.00002 0.00011 -0.00012 -0.00000 1.92767 A22 1.89940 -0.00001 0.00006 -0.00006 -0.00001 1.89939 A23 1.87792 -0.00001 -0.00012 0.00009 -0.00003 1.87789 A24 1.89352 -0.00001 0.00003 -0.00002 0.00001 1.89353 A25 1.95315 0.00000 -0.00010 0.00015 0.00005 1.95320 A26 1.91158 -0.00000 0.00002 -0.00004 -0.00002 1.91156 A27 2.13265 -0.00002 -0.00030 0.00028 -0.00002 2.13263 A28 2.11515 0.00003 0.00020 -0.00017 0.00003 2.11518 A29 2.03539 -0.00000 0.00010 -0.00011 -0.00001 2.03538 A30 1.91692 0.00002 0.00002 0.00006 0.00008 1.91700 A31 1.92915 -0.00001 -0.00004 0.00002 -0.00002 1.92913 A32 1.91889 -0.00001 0.00003 -0.00006 -0.00003 1.91887 A33 1.90333 -0.00000 -0.00002 -0.00000 -0.00002 1.90331 A34 1.89929 -0.00000 0.00000 -0.00001 -0.00001 1.89928 A35 1.89582 0.00000 0.00001 -0.00002 -0.00001 1.89581 A36 1.98870 0.00001 0.00002 0.00000 0.00003 1.98873 A37 2.11398 0.00000 -0.00007 0.00008 0.00001 2.11399 A38 2.18050 -0.00001 0.00005 -0.00009 -0.00004 2.18047 A39 2.07460 -0.00001 -0.00016 0.00016 0.00000 2.07460 A40 2.04859 0.00000 0.00020 -0.00021 -0.00001 2.04858 A41 2.15997 0.00001 -0.00004 0.00004 0.00000 2.15997 A42 2.12734 -0.00000 -0.00006 0.00007 0.00001 2.12735 A43 2.06269 0.00001 0.00011 -0.00005 0.00006 2.06276 A44 2.09311 -0.00001 -0.00005 -0.00002 -0.00007 2.09304 A45 2.00337 0.00001 0.00002 -0.00001 0.00001 2.00338 A46 2.07593 0.00001 -0.00006 0.00010 0.00004 2.07597 A47 2.20386 -0.00002 0.00004 -0.00010 -0.00006 2.20380 A48 2.04230 -0.00001 -0.00003 0.00002 -0.00002 2.04228 A49 2.11480 0.00001 -0.00003 0.00004 0.00001 2.11480 A50 2.12609 0.00000 0.00006 -0.00005 0.00001 2.12610 A51 2.06712 -0.00000 -0.00003 0.00000 -0.00002 2.06710 A52 2.12487 -0.00000 -0.00004 0.00002 -0.00002 2.12485 A53 2.09119 0.00001 0.00007 -0.00003 0.00004 2.09123 A54 1.92521 0.00004 0.00001 0.00004 0.00005 1.92526 A55 2.13960 -0.00002 0.00004 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0.00006 3.13204 D26 0.01636 -0.00001 -0.00021 0.00012 -0.00009 0.01627 D27 -3.13250 -0.00000 0.00016 -0.00022 -0.00006 -3.13256 D28 -0.00738 0.00000 0.00004 -0.00003 0.00001 -0.00736 D29 3.13963 0.00000 0.00016 -0.00014 0.00002 3.13964 D30 -0.92416 -0.00000 -0.00075 -0.00009 -0.00084 -0.92500 D31 1.22831 -0.00001 -0.00052 -0.00036 -0.00087 1.22743 D32 -3.00526 -0.00000 -0.00048 -0.00035 -0.00082 -3.00608 D33 -2.99034 -0.00000 -0.00119 0.00050 -0.00069 -2.99103 D34 -0.83787 -0.00000 -0.00096 0.00023 -0.00073 -0.83860 D35 1.21175 0.00000 -0.00092 0.00024 -0.00068 1.21107 D36 1.16976 -0.00000 -0.00069 -0.00016 -0.00085 1.16891 D37 -2.96096 -0.00001 -0.00046 -0.00043 -0.00088 -2.96184 D38 -0.91134 -0.00000 -0.00041 -0.00042 -0.00083 -0.91217 D39 1.29080 0.00001 -0.00003 0.00016 0.00012 1.29092 D40 -0.78962 0.00001 -0.00019 0.00031 0.00012 -0.78950 D41 -2.90065 0.00001 -0.00017 0.00028 0.00011 -2.90054 D42 -2.94452 -0.00000 0.00041 -0.00049 -0.00008 -2.94460 D43 1.25824 -0.00001 0.00025 -0.00033 -0.00008 1.25816 D44 -0.85278 -0.00000 0.00027 -0.00036 -0.00009 -0.85287 D45 -0.83202 -0.00001 -0.00008 0.00013 0.00005 -0.83197 D46 -2.91244 -0.00001 -0.00024 0.00029 0.00005 -2.91239 D47 1.25972 -0.00001 -0.00022 0.00026 0.00004 1.25976 D48 -3.04144 -0.00001 0.00020 0.00001 0.00020 -3.04124 D49 0.10159 -0.00001 0.00041 -0.00020 0.00021 0.10180 D50 1.18349 0.00000 0.00004 0.00029 0.00033 1.18382 D51 -1.95667 0.00001 0.00025 0.00009 0.00034 -1.95632 D52 -0.93525 0.00000 0.00034 -0.00013 0.00021 -0.93503 D53 2.20778 0.00001 0.00055 -0.00033 0.00022 2.20801 D54 1.10742 -0.00000 0.00005 -0.00016 -0.00011 1.10731 D55 -0.99348 -0.00000 0.00009 -0.00021 -0.00013 -0.99361 D56 -3.08632 0.00000 0.00008 -0.00017 -0.00009 -3.08641 D57 -1.06087 0.00000 -0.00025 0.00018 -0.00007 -1.06094 D58 3.12142 0.00000 -0.00021 0.00012 -0.00008 3.12133 D59 1.02857 0.00001 -0.00021 0.00017 -0.00004 1.02853 D60 -3.12721 -0.00000 -0.00012 0.00001 -0.00012 -3.12733 D61 1.05507 -0.00001 -0.00008 -0.00005 -0.00013 1.05494 D62 -1.03777 -0.00000 -0.00008 -0.00001 -0.00009 -1.03786 D63 1.86256 -0.00000 -0.00014 0.00008 -0.00006 1.86250 D64 -1.28125 0.00000 -0.00016 0.00016 -0.00000 -1.28125 D65 -2.25696 -0.00000 0.00003 -0.00013 -0.00010 -2.25706 D66 0.88241 -0.00000 0.00001 -0.00005 -0.00004 0.88237 D67 -0.17241 0.00000 -0.00020 0.00011 -0.00009 -0.17249 D68 2.96697 0.00000 -0.00022 0.00018 -0.00003 2.96694 D69 0.00784 -0.00000 -0.00007 0.00010 0.00002 0.00786 D70 3.14065 0.00000 0.00008 -0.00009 -0.00001 3.14064 D71 -3.13513 -0.00000 -0.00027 0.00029 0.00002 -3.13512 D72 -0.00232 -0.00000 -0.00012 0.00010 -0.00002 -0.00234 D73 3.14015 0.00000 -0.00005 0.00008 0.00003 3.14018 D74 0.00748 -0.00000 -0.00001 0.00004 0.00002 0.00750 D75 -0.00008 0.00000 0.00015 -0.00011 0.00004 -0.00004 D76 -3.13275 0.00000 0.00019 -0.00015 0.00003 -3.13272 D77 3.13597 0.00000 0.00017 -0.00021 -0.00004 3.13592 D78 -0.00387 0.00000 0.00012 -0.00016 -0.00004 -0.00391 D79 0.00303 -0.00000 0.00002 -0.00003 -0.00001 0.00303 D80 -3.13681 -0.00000 -0.00003 0.00003 -0.00000 -3.13681 D81 0.00158 -0.00000 -0.00008 0.00005 -0.00003 0.00154 D82 -3.13979 0.00000 -0.00006 0.00007 0.00001 -3.13978 D83 3.13410 -0.00000 -0.00012 0.00009 -0.00002 3.13408 D84 -0.00726 0.00000 -0.00009 0.00011 0.00002 -0.00725 D85 0.00534 0.00000 -0.00030 0.00034 0.00004 0.00538 D86 -3.12614 0.00000 -0.00005 0.00007 0.00002 -3.12611 D87 3.13872 -0.00000 -0.00010 0.00010 -0.00001 3.13872 D88 0.00725 -0.00000 0.00015 -0.00017 -0.00002 0.00723 D89 -2.95327 -0.00000 0.00019 -0.00040 -0.00021 -2.95348 D90 0.18856 -0.00001 0.00013 -0.00038 -0.00025 0.18830 D91 0.19684 -0.00000 -0.00002 -0.00015 -0.00017 0.19667 D92 -2.94452 -0.00000 -0.00008 -0.00013 -0.00021 -2.94473 D93 3.14102 -0.00000 0.00001 -0.00004 -0.00003 3.14099 D94 -0.00138 0.00000 0.00005 -0.00004 0.00001 -0.00136 D95 -0.00233 -0.00000 0.00006 -0.00010 -0.00003 -0.00237 D96 3.13845 0.00000 0.00010 -0.00009 0.00001 3.13846 D97 3.13995 0.00000 0.00002 0.00003 0.00005 3.14000 D98 -0.00082 0.00000 -0.00002 0.00003 0.00000 -0.00082 D99 -0.00186 0.00000 -0.00000 0.00001 0.00001 -0.00185 D100 3.14055 -0.00000 -0.00005 0.00001 -0.00004 3.14051 D101 -3.13308 -0.00000 -0.00003 -0.00001 -0.00004 -3.13312 D102 0.02199 -0.00000 -0.00000 -0.00007 -0.00007 0.02192 D103 0.00828 0.00000 0.00003 -0.00003 -0.00000 0.00828 D104 -3.11983 -0.00000 0.00005 -0.00009 -0.00004 -3.11987 D105 3.13479 0.00000 0.00003 0.00001 0.00004 3.13484 D106 -0.00408 0.00000 0.00002 0.00003 0.00005 -0.00403 D107 -0.00657 -0.00000 -0.00003 0.00003 0.00001 -0.00657 D108 3.13774 0.00000 -0.00003 0.00005 0.00001 3.13775 D109 -0.00449 -0.00000 -0.00002 0.00002 0.00000 -0.00449 D110 -3.13936 -0.00000 0.00001 -0.00001 -0.00001 -3.13936 D111 3.12379 0.00000 -0.00004 0.00008 0.00003 3.12383 D112 -0.01107 0.00000 -0.00002 0.00005 0.00002 -0.01105 D113 0.00111 0.00000 0.00002 -0.00002 -0.00000 0.00111 D114 -3.13880 -0.00000 -0.00001 0.00001 -0.00000 -3.13880 D115 3.13995 -0.00000 0.00003 -0.00004 -0.00001 3.13994 D116 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 D117 -0.00109 0.00000 0.00001 -0.00001 0.00000 -0.00108 D118 -3.13945 0.00000 0.00004 -0.00004 0.00000 -3.13945 D119 3.13382 -0.00000 -0.00001 0.00002 0.00001 3.13383 D120 -0.00455 0.00000 0.00002 -0.00001 0.00001 -0.00454 D121 0.00277 -0.00000 -0.00001 0.00001 -0.00000 0.00276 D122 3.14113 -0.00000 -0.00004 0.00004 -0.00000 3.14113 D123 -3.14050 0.00000 0.00002 -0.00002 -0.00000 -3.14050 D124 -0.00213 -0.00000 -0.00001 0.00001 -0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000292 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.007817 0.000006 NO RMS Displacement 0.001069 0.000004 NO Predicted change in Energy=-5.796787D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755449 -1.554956 2.612960 2 9 0 -3.554371 -0.918337 1.743067 3 9 0 -6.940773 -0.984467 -1.485214 4 8 0 -0.784056 0.302305 -1.225331 5 7 0 -2.198836 2.004250 0.781456 6 7 0 1.568014 -1.038933 0.239463 7 7 0 -1.989911 2.741300 -0.328927 8 7 0 -3.823777 3.467081 0.762079 9 7 0 8.692964 0.788658 -1.728529 10 6 0 -1.506068 -0.181634 -0.118826 11 6 0 -0.868208 -1.540543 0.289251 12 6 0 -1.383906 0.833053 1.043443 13 6 0 -2.976538 -0.398365 -0.489354 14 6 0 -0.782762 -2.492739 -0.906267 15 6 0 0.497500 -1.352810 0.899104 16 6 0 -3.934503 -0.761249 0.455427 17 6 0 -3.421641 -0.241288 -1.802554 18 6 0 2.667350 -0.934360 1.067949 19 6 0 -5.270493 -0.964177 0.157083 20 6 0 -4.753991 -0.436154 -2.155711 21 6 0 -3.301262 2.439485 1.410146 22 6 0 2.413914 -1.176355 2.390639 23 6 0 -5.653527 -0.794290 -1.164800 24 6 0 3.971822 -0.574176 0.481095 25 6 0 -2.988104 3.607501 -0.295794 26 6 0 5.156674 -0.669769 1.222987 27 6 0 4.030687 -0.126753 -0.844967 28 6 0 6.373366 -0.318112 0.660550 29 6 0 5.243082 0.225898 -1.418533 30 6 0 6.417867 0.132028 -0.664498 31 6 0 7.678167 0.495741 -1.253928 32 1 0 -1.521202 -1.972013 1.055192 33 1 0 -0.338878 1.141770 1.125609 34 1 0 -1.713614 0.407541 1.991153 35 1 0 -0.121940 -2.074315 -1.666084 36 1 0 -1.772039 -2.650549 -1.341828 37 1 0 -0.384748 -3.457908 -0.586016 38 1 0 -1.022663 1.238483 -1.343762 39 1 0 -2.696230 0.032466 -2.559613 40 1 0 -5.980507 -1.241423 0.925958 41 1 0 -5.096662 -0.315204 -3.176127 42 1 0 -3.669550 1.986946 2.320390 43 1 0 3.093009 -1.145483 3.229705 44 1 0 -3.109607 4.364097 -1.057514 45 1 0 5.134753 -1.033103 2.244665 46 1 0 3.112901 -0.057494 -1.416850 47 1 0 7.288444 -0.395249 1.236738 48 1 0 5.286003 0.574423 -2.444303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442583 0.000000 3 F 8.737981 4.679091 0.000000 4 O 4.533429 4.239811 6.295116 0.000000 5 N 4.974953 3.362096 6.046172 2.987543 0.000000 6 N 2.561255 5.339868 8.681989 3.078437 4.872769 7 N 5.886384 4.487052 6.303124 2.864668 1.349015 8 N 7.043858 4.501867 5.880669 4.817210 2.186478 9 N 9.345865 12.843793 15.735847 9.502824 11.243175 10 C 3.803042 2.864424 5.661058 1.407072 2.463437 11 C 2.834801 3.117081 6.350904 2.386866 3.818166 12 C 3.569708 2.875371 6.369949 2.406003 1.450672 13 C 4.988966 2.363888 4.129214 2.416522 2.827073 14 C 3.953541 4.144820 6.366408 2.813197 5.007653 15 C 1.744908 4.161574 7.819754 2.982451 4.307426 16 C 5.223081 1.351737 3.585188 3.725777 3.281284 17 C 6.218567 3.612124 3.610721 2.754185 3.635217 18 C 2.535264 6.258262 9.941688 4.324428 5.691860 19 C 6.533937 2.337204 2.342517 4.862424 4.316999 20 C 7.371965 4.107561 2.352069 4.143828 4.594708 21 C 5.818868 3.383765 5.775171 4.224879 1.341650 22 C 1.715596 6.008856 10.127646 5.048633 5.829509 23 C 7.478306 3.588528 1.340087 4.991787 4.853311 24 C 3.981436 7.639019 11.095920 5.128206 6.694439 25 C 7.008995 4.996080 6.174503 4.079974 2.086582 26 C 4.699613 8.730096 12.400871 6.498574 7.838932 27 C 4.972344 8.053423 11.023544 4.848765 6.781842 28 C 6.074757 10.004602 13.502393 7.427661 8.882039 29 C 6.289930 9.418076 12.244008 6.030718 7.961446 30 C 6.756524 10.312379 13.430316 7.225733 8.935522 31 C 8.190372 11.711170 14.695506 8.464482 10.196743 32 H 2.789931 2.391063 6.066354 3.304042 4.042869 33 H 3.268347 3.868422 7.410958 2.535706 2.078884 34 H 3.214703 2.282079 6.430086 3.349764 2.061137 35 H 4.398836 4.973950 6.907747 2.506189 5.190245 36 H 4.819634 3.961546 5.432513 3.115932 5.133970 37 H 3.892906 4.681939 7.064553 3.835019 5.915747 38 H 5.159519 4.537612 6.323411 0.973338 2.546828 39 H 6.417906 4.489264 4.494956 2.347239 3.911276 40 H 6.951070 2.580346 2.608043 5.832173 4.985611 41 H 8.324525 5.190463 2.589951 4.773415 5.425839 42 H 5.675499 2.964327 5.832051 4.871984 2.128760 43 H 2.451985 6.815377 11.087523 6.080714 6.627094 44 H 7.965314 5.995429 6.593019 4.683428 3.127329 45 H 4.425638 8.704347 12.638540 6.989742 8.071432 46 H 4.902993 7.428233 10.096550 3.918215 6.107200 47 H 6.776351 10.867228 14.499201 8.468390 9.796600 48 H 7.115904 9.895181 12.363011 6.197222 8.274825 6 7 8 9 10 6 N 0.000000 7 N 5.222266 0.000000 8 N 7.046184 2.253911 0.000000 9 N 7.614328 10.949681 13.040164 0.000000 10 C 3.211434 2.970150 4.411450 10.370769 0.000000 11 C 2.487824 4.469288 5.833974 10.045528 1.555643 12 C 3.586718 2.427353 3.601422 10.451273 1.547702 13 C 4.646984 3.294946 4.150370 11.794993 1.531845 14 C 2.992056 5.402379 6.895695 10.061464 2.546457 15 C 1.296011 4.945403 6.474840 8.868820 2.534190 16 C 5.513750 4.082217 4.240881 12.908323 2.561839 17 C 5.450021 3.621776 4.526704 12.158533 2.551062 18 C 1.380530 6.095229 7.848628 6.862733 4.403685 19 C 6.839412 4.972825 4.700538 14.198806 3.854789 20 C 6.787337 4.590587 4.961253 13.509376 3.842224 21 C 6.097519 2.198888 1.322486 12.507516 3.525725 22 C 2.315598 6.491358 7.944967 7.762428 4.759532 23 C 7.360874 5.159570 5.021964 14.444561 4.320976 24 C 2.460220 6.869555 8.785333 5.387851 5.524606 25 C 6.529477 1.322041 1.355419 12.101486 4.072504 26 C 3.739262 8.069542 9.898205 4.831543 6.814020 27 C 2.841271 6.688768 8.785832 4.832751 5.584438 28 C 4.877325 8.960104 10.877487 3.509014 7.919061 29 C 4.225503 7.735029 9.872602 3.509200 6.885226 30 C 5.070441 8.809747 10.865034 2.596034 7.948892 31 C 6.474520 9.968445 12.049393 1.157955 9.278871 32 H 3.328560 4.934653 5.913672 10.940731 2.141030 33 H 3.029349 2.720309 4.205205 9.478658 2.159247 34 H 3.991214 3.302353 3.914613 11.057945 2.200503 35 H 2.749376 5.335490 7.092718 9.268389 2.809281 36 H 4.031593 5.490490 6.786859 11.022430 2.768035 37 H 3.216540 6.408808 7.848550 10.086799 3.494223 38 H 3.795370 2.055218 4.153005 9.733643 1.936718 39 H 5.212149 3.579474 4.909336 11.444486 2.723925 40 H 7.582377 5.775957 5.181540 15.049195 4.715436 41 H 7.523825 5.205831 5.606727 13.909271 4.717764 42 H 6.396739 3.226316 2.154744 13.063743 3.915759 43 H 3.358350 7.321682 8.672189 7.725573 5.770024 44 H 7.263265 2.101910 2.150720 12.350494 4.910818 45 H 4.091760 8.463470 10.134347 5.636128 7.100112 46 H 2.468455 5.920770 8.080091 5.652452 4.799495 47 H 5.842278 9.918524 11.773885 3.488140 8.900934 48 H 4.860963 7.880933 10.081491 3.487924 7.218843 11 12 13 14 15 11 C 0.000000 12 C 2.543366 0.000000 13 C 2.521081 2.530284 0.000000 14 C 1.530765 3.901748 3.061515 0.000000 15 C 1.507423 2.887650 3.861052 2.489553 0.000000 16 C 3.168135 3.064817 1.393554 3.845223 4.493267 17 C 3.547355 3.661457 1.395451 3.582743 4.888159 18 C 3.670695 4.420071 5.879282 4.269584 2.216271 19 C 4.441822 4.372783 2.449542 4.858698 5.828497 20 C 4.721950 4.816943 2.436700 4.643416 6.144128 21 C 4.797580 2.528111 3.430297 6.002953 5.391962 22 C 3.914178 4.502899 6.160893 4.777154 2.434842 23 C 5.056722 5.074864 2.789131 5.164874 6.512049 24 C 4.939288 5.566000 7.018005 5.311472 3.584957 25 C 5.598088 3.473409 4.010557 6.515301 6.179151 26 C 6.158678 6.713412 8.315944 6.567636 4.720100 27 C 5.223450 5.814218 7.021498 5.363855 4.126549 28 C 7.353407 7.851564 9.420691 7.641602 5.971039 29 C 6.586707 7.095557 8.295495 6.630551 5.512196 30 C 7.536180 8.017241 9.410996 7.667914 6.300820 31 C 8.920111 9.354831 10.719456 8.979933 7.721053 32 H 1.095096 2.808449 2.641968 2.159577 2.117294 33 H 2.859106 1.092768 3.455051 4.187506 2.640787 34 H 2.721436 1.089918 2.897823 4.203945 3.029923 35 H 2.159899 4.169758 3.513152 1.090453 2.735775 36 H 2.170125 4.239770 2.692557 1.092376 3.443358 37 H 2.162432 4.697424 4.010925 1.092028 2.723120 38 H 3.227006 2.448186 2.688292 3.764435 3.749152 39 H 3.732565 3.917288 2.133111 3.573734 4.907303 40 H 5.160472 5.044402 3.426030 5.651495 6.479020 41 H 5.602688 5.736534 3.423534 5.338881 6.998484 42 H 4.941277 2.861159 3.750285 6.229963 5.526149 43 H 4.949100 5.360702 7.157444 5.826060 3.494475 44 H 6.457740 4.456493 4.798079 7.242464 7.037229 45 H 6.333773 6.886101 8.583170 6.861188 4.839097 46 H 4.578149 5.202633 6.169094 4.622479 3.725830 47 H 8.290984 8.761036 10.409096 8.610244 6.866429 48 H 7.058308 7.531199 8.546212 6.971582 6.149988 16 17 18 19 20 16 C 0.000000 17 C 2.373156 0.000000 18 C 6.632466 6.767270 0.000000 19 C 1.383856 2.789445 7.989988 0.000000 20 C 2.755955 1.392066 8.106570 2.427880 0.000000 21 C 3.399585 4.185986 6.864710 4.127100 4.805732 22 C 6.649794 7.246442 1.368321 8.005242 8.520332 23 C 2.362471 2.386181 8.616367 1.386705 1.385400 24 C 7.908580 7.745268 1.475052 9.256213 9.116557 25 C 4.532767 4.155894 7.380546 5.129780 4.788402 26 C 9.123980 9.106316 2.508143 10.485640 10.473369 27 C 8.095546 7.514471 2.483982 9.392409 8.887313 28 C 10.319428 10.100244 3.778927 11.672632 11.478820 29 C 9.418824 8.685802 3.763401 10.697388 10.046054 30 C 10.451016 9.912136 4.266724 11.768365 11.285253 31 C 11.804915 11.137770 5.704787 13.106873 12.499607 32 H 2.765807 3.843669 4.315189 3.984911 4.808293 33 H 4.123002 4.471064 3.653908 5.449210 5.722772 34 H 2.942256 4.210766 4.673954 4.230463 5.210776 35 H 4.556379 3.777121 4.068731 5.573504 4.937530 36 H 3.387600 2.956010 5.334839 4.162904 3.802366 37 H 4.577918 4.587954 4.291759 5.535467 5.539424 38 H 3.964192 2.855749 4.914651 5.014809 4.169709 39 H 3.354664 1.083651 6.546904 3.873057 2.148749 40 H 2.153625 3.872060 8.654471 1.082660 3.413134 41 H 3.838978 2.167455 8.869916 3.400246 1.083191 42 H 3.331796 4.693097 7.089353 3.994001 5.204124 43 H 7.565064 8.281417 2.213357 8.911905 9.543651 44 H 5.407274 4.675683 8.121851 5.876664 5.191574 45 H 9.248064 9.498359 2.735414 10.612818 10.840060 46 H 7.325749 6.548495 2.672384 8.577916 7.910581 47 H 11.256063 11.134044 4.655496 12.618092 12.511220 48 H 9.757571 8.769281 4.633540 10.980625 10.094851 21 22 23 24 25 21 C 0.000000 22 C 6.833659 0.000000 23 C 4.756132 8.824439 0.000000 24 C 7.927360 2.536939 9.767537 0.000000 25 C 2.091067 7.699611 5.218756 8.156627 0.000000 26 C 9.013277 3.023702 11.071472 1.401219 9.324117 27 C 8.088794 3.766267 9.712461 1.400748 7.969296 28 C 10.087847 4.405343 12.173939 2.421814 10.196183 29 C 9.268614 4.947757 10.947203 2.421736 8.969293 30 C 10.202449 5.203592 12.117216 2.791817 10.034299 31 C 11.464000 6.617487 13.394260 4.229896 11.152149 32 H 4.770316 4.231032 4.836477 5.697092 5.925196 33 H 3.246651 3.814691 6.102442 4.684229 3.888267 34 H 2.643291 4.439009 5.189157 5.963910 4.134512 35 H 6.320259 4.867637 5.699843 4.860009 6.509657 36 H 5.985009 5.798859 4.306157 6.373878 6.460356 37 H 6.875314 4.679580 5.932106 5.332386 7.535363 38 H 3.770733 5.620254 5.060543 5.617893 3.251683 39 H 4.681751 7.216635 3.372631 7.353696 4.241574 40 H 4.578414 8.521492 2.162894 9.984587 5.827454 41 H 5.643198 9.388249 2.141276 9.781603 5.303768 42 H 1.081190 6.857108 4.880368 8.266373 3.151981 43 H 7.553111 1.079887 9.794739 2.941693 8.485278 44 H 3.135317 8.549599 5.752564 8.769293 1.080471 45 H 9.160875 2.728515 11.316734 2.161758 9.693810 46 H 7.440988 4.029567 8.800947 2.146369 7.204945 47 H 10.963926 5.069779 13.168950 3.406316 11.134546 48 H 9.595643 5.889889 11.098821 3.406510 9.070640 26 27 28 29 30 26 C 0.000000 27 C 2.416433 0.000000 28 C 1.385762 2.791298 0.000000 29 C 2.790576 1.386810 2.428184 0.000000 30 C 2.407506 2.407938 1.400128 1.399107 0.000000 31 C 3.721754 3.722749 2.455624 2.455514 1.438079 32 H 6.805735 6.151347 8.075601 7.530317 8.391254 33 H 5.787248 4.958368 6.884892 6.202399 7.062411 34 H 6.996537 6.428533 8.227777 7.749488 8.558584 35 H 6.179259 4.659564 7.119443 5.842578 6.974252 36 H 7.649107 6.347287 8.706170 7.582332 8.676178 37 H 6.461700 5.537122 7.555418 6.777609 7.692163 38 H 6.958005 5.258233 7.819303 6.347478 7.552955 39 H 8.744673 6.943830 9.630676 8.023226 9.309572 40 H 11.155797 10.227545 12.391171 11.559352 12.575197 41 H 11.162832 9.422225 12.094694 10.502011 11.793755 42 H 9.282492 8.589578 10.436882 9.824247 10.682053 43 H 2.917522 4.303488 4.248039 5.301850 5.277455 44 H 9.943435 8.437814 10.714550 9.328581 10.432527 45 H 1.084581 3.403859 2.134196 3.875027 3.386316 46 H 3.394205 1.083594 3.874808 2.148949 3.394812 47 H 2.149417 3.875380 1.084118 3.408782 2.156530 48 H 3.874760 2.150661 3.408679 1.084213 2.155119 31 32 33 34 35 31 C 0.000000 32 H 9.800522 0.000000 33 H 8.387643 3.331440 0.000000 34 H 9.936995 2.564240 1.782738 0.000000 35 H 8.222939 3.061657 4.264248 4.697703 0.000000 36 H 9.960585 2.503804 4.745933 4.523725 1.777643 37 H 9.004890 2.488569 4.908034 4.832119 1.774808 38 H 8.732937 4.038664 2.564120 3.505643 3.448162 39 H 10.466496 4.297144 4.513151 4.670727 3.444400 40 H 13.940194 4.520604 6.127597 4.696818 6.460279 41 H 12.944061 5.782127 6.577554 6.218372 5.488402 42 H 11.990418 4.678620 3.638022 2.535469 6.706069 43 H 6.619687 5.167457 4.629967 5.200916 5.930209 44 H 11.462060 6.865337 4.777694 5.186280 7.123879 45 H 4.587643 6.826283 5.995247 7.002846 6.634071 46 H 4.601550 5.590286 4.451641 5.926718 3.820194 47 H 2.673792 8.951481 7.781441 9.069215 8.133845 48 H 2.673131 8.066526 6.686213 8.288290 6.071843 36 37 38 39 40 36 H 0.000000 37 H 1.774163 0.000000 38 H 3.960573 4.799708 0.000000 39 H 3.087993 4.628254 2.394493 0.000000 40 H 4.983943 6.205754 5.990140 4.955651 0.000000 41 H 4.457758 6.227952 4.729584 2.502606 4.297228 42 H 6.206348 6.991677 4.581727 5.346193 4.208008 43 H 6.843452 5.657017 6.598383 8.271582 9.361899 44 H 7.146690 8.296440 3.769182 4.603282 6.602885 45 H 7.948764 6.660130 7.480019 9.248828 11.195150 46 H 5.531022 4.948399 4.334489 5.921149 9.464698 47 H 9.686472 8.460508 8.854523 10.690601 13.299536 48 H 7.837848 7.202107 6.438279 8.001441 11.899168 41 42 43 44 45 41 H 0.000000 42 H 6.127663 0.000000 43 H 10.430473 7.508074 0.000000 44 H 5.507519 4.168288 9.338531 0.000000 45 H 11.600957 9.308178 2.269725 10.392479 0.000000 46 H 8.399905 8.009266 4.772273 7.641936 4.294925 47 H 13.148028 11.266179 4.704938 11.663380 2.461942 48 H 10.446374 10.242043 6.321525 9.315099 4.959177 46 47 48 46 H 0.000000 47 H 4.958908 0.000000 48 H 2.485428 4.301175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893978 0.0617949 0.0598487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0291976822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000003 0.000054 -0.000199 Rot= 1.000000 -0.000004 -0.000006 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 3686. 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 3.33D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1537 403. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074636 A.U. after 7 cycles NFock= 7 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 0.000016821 -0.000004538 0.000020510 2 9 0.000009664 -0.000006894 -0.000012642 3 9 0.000000315 -0.000002106 -0.000001356 4 8 0.000021115 -0.000006284 -0.000005088 5 7 0.000010202 -0.000012039 -0.000021425 6 7 0.000005299 -0.000004318 -0.000029993 7 7 0.000001950 -0.000004965 0.000022694 8 7 -0.000044729 0.000025438 0.000012142 9 7 0.000025256 0.000008152 -0.000007694 10 6 -0.000007559 0.000011631 -0.000006965 11 6 -0.000009528 -0.000016641 -0.000007000 12 6 0.000004242 -0.000013550 0.000017687 13 6 0.000007850 0.000002581 0.000030974 14 6 -0.000004249 0.000005678 0.000001560 15 6 -0.000008097 0.000013453 -0.000001086 16 6 -0.000000066 0.000005628 -0.000004594 17 6 -0.000006430 -0.000006047 -0.000014050 18 6 0.000006377 -0.000004848 0.000005852 19 6 0.000011191 -0.000003974 0.000012745 20 6 0.000010801 0.000009529 -0.000001627 21 6 0.000005590 0.000018223 -0.000007028 22 6 -0.000011116 -0.000005694 -0.000009346 23 6 -0.000007853 0.000003757 -0.000000492 24 6 -0.000012312 0.000007695 0.000000722 25 6 0.000007616 -0.000016870 0.000020898 26 6 -0.000001814 -0.000009524 0.000018325 27 6 0.000003642 -0.000003300 -0.000006128 28 6 0.000023763 0.000001228 0.000004197 29 6 -0.000007314 0.000008669 -0.000020415 30 6 0.000004627 0.000000146 0.000005214 31 6 -0.000040979 -0.000006195 0.000008450 32 1 -0.000007690 0.000005825 -0.000007305 33 1 -0.000002174 -0.000005557 0.000003063 34 1 0.000001543 0.000001184 0.000001890 35 1 0.000001585 0.000001328 -0.000008349 36 1 0.000006986 0.000000749 0.000001128 37 1 0.000001241 0.000002786 -0.000002502 38 1 -0.000012808 -0.000000796 -0.000005390 39 1 -0.000006171 0.000002456 -0.000001755 40 1 -0.000002676 -0.000001566 -0.000000488 41 1 -0.000000513 0.000002917 -0.000002138 42 1 0.000007502 -0.000001922 -0.000001840 43 1 -0.000003112 -0.000006540 0.000002430 44 1 0.000000441 -0.000002265 0.000007938 45 1 0.000003464 0.000003532 -0.000011964 46 1 0.000003626 0.000003720 -0.000000112 47 1 -0.000003150 -0.000002016 -0.000001189 48 1 -0.000002368 0.000002145 0.000001542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044729 RMS 0.000010845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037159 RMS 0.000007559 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.67D-07 DEPred=-5.80D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 4.51D-03 DXMaxT set to 1.52D-01 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00311 0.00436 0.00495 0.00719 0.00867 Eigenvalues --- 0.00974 0.01078 0.01302 0.01374 0.01511 Eigenvalues --- 0.01579 0.01710 0.01738 0.01790 0.02005 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02170 Eigenvalues --- 0.02183 0.02185 0.02194 0.02203 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02287 0.02393 0.02424 0.02495 0.02563 Eigenvalues --- 0.02633 0.02766 0.03966 0.04887 0.05032 Eigenvalues --- 0.05453 0.05641 0.05711 0.05738 0.06067 Eigenvalues --- 0.06717 0.07528 0.08423 0.09182 0.12437 Eigenvalues --- 0.14658 0.15858 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16024 0.16049 0.16129 0.16859 Eigenvalues --- 0.17175 0.19034 0.19769 0.21951 0.22275 Eigenvalues --- 0.22551 0.22688 0.23271 0.23579 0.23894 Eigenvalues --- 0.24163 0.24443 0.24596 0.24899 0.24977 Eigenvalues --- 0.25000 0.25065 0.25530 0.25966 0.26590 Eigenvalues --- 0.27897 0.28327 0.28943 0.29352 0.29707 Eigenvalues --- 0.30935 0.31940 0.32852 0.33860 0.34349 Eigenvalues --- 0.34465 0.34573 0.34592 0.34850 0.35237 Eigenvalues --- 0.35385 0.35473 0.35484 0.35515 0.35558 Eigenvalues --- 0.35614 0.35699 0.35866 0.36007 0.36092 Eigenvalues --- 0.36605 0.39045 0.39720 0.41886 0.42504 Eigenvalues --- 0.42977 0.43590 0.45186 0.45730 0.45910 Eigenvalues --- 0.46618 0.46875 0.47169 0.47487 0.47602 Eigenvalues --- 0.47908 0.48130 0.49244 0.49526 0.52464 Eigenvalues --- 0.52822 0.53447 0.54914 0.56626 0.60402 Eigenvalues --- 0.62057 0.65496 1.29408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.24974266D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99226 0.08141 0.13343 -0.09847 -0.02840 RFO-DIIS coefs: -0.02807 -0.01828 -0.01341 -0.02048 Iteration 1 RMS(Cart)= 0.00090726 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29740 0.00002 -0.00015 0.00016 0.00001 3.29741 R2 3.24201 -0.00002 0.00000 -0.00004 -0.00003 3.24197 R3 2.55441 -0.00001 -0.00004 0.00002 -0.00002 2.55439 R4 2.53240 0.00000 0.00006 -0.00006 0.00000 2.53240 R5 2.65898 0.00001 0.00009 -0.00004 0.00005 2.65903 R6 1.83934 0.00000 0.00001 0.00000 0.00001 1.83935 R7 2.54927 -0.00003 0.00003 -0.00009 -0.00005 2.54921 R8 2.74137 0.00001 0.00005 -0.00001 0.00004 2.74141 R9 2.53535 0.00002 -0.00007 0.00010 0.00002 2.53538 R10 2.44911 0.00001 0.00004 -0.00001 0.00004 2.44914 R11 2.60882 0.00001 -0.00005 0.00005 0.00001 2.60883 R12 2.49830 0.00001 0.00001 0.00001 0.00002 2.49831 R13 2.49914 0.00001 0.00006 -0.00004 0.00002 2.49916 R14 2.56137 0.00000 -0.00003 0.00003 0.00000 2.56137 R15 2.18822 0.00003 -0.00001 0.00003 0.00002 2.18824 R16 2.93974 -0.00001 -0.00005 0.00003 -0.00002 2.93972 R17 2.92473 0.00002 -0.00001 0.00008 0.00007 2.92480 R18 2.89477 -0.00002 -0.00007 0.00003 -0.00003 2.89473 R19 2.89273 -0.00001 -0.00000 -0.00001 -0.00001 2.89272 R20 2.84862 0.00000 0.00003 -0.00001 0.00002 2.84864 R21 2.06943 -0.00000 0.00004 -0.00005 -0.00001 2.06942 R22 2.06503 -0.00000 -0.00001 -0.00000 -0.00001 2.06502 R23 2.05965 -0.00000 0.00001 -0.00001 -0.00001 2.05964 R24 2.63344 -0.00002 0.00001 -0.00003 -0.00001 2.63342 R25 2.63702 0.00002 -0.00006 0.00008 0.00002 2.63704 R26 2.06066 0.00000 -0.00001 0.00002 0.00001 2.06067 R27 2.06429 -0.00001 0.00001 -0.00003 -0.00003 2.06426 R28 2.06363 -0.00000 0.00000 -0.00001 -0.00001 2.06363 R29 2.61511 -0.00001 0.00000 -0.00003 -0.00003 2.61508 R30 2.63062 -0.00001 0.00004 -0.00004 0.00000 2.63063 R31 2.04780 -0.00000 0.00001 -0.00002 -0.00001 2.04780 R32 2.58575 0.00000 0.00002 -0.00001 0.00001 2.58576 R33 2.78744 -0.00000 0.00000 0.00001 0.00001 2.78746 R34 2.62049 0.00001 -0.00001 0.00004 0.00004 2.62053 R35 2.04593 0.00000 -0.00001 0.00001 0.00001 2.04594 R36 2.61803 0.00001 -0.00003 0.00004 0.00001 2.61803 R37 2.04693 0.00000 -0.00001 0.00002 0.00001 2.04694 R38 2.04315 -0.00001 0.00001 -0.00003 -0.00002 2.04313 R39 2.04069 0.00000 -0.00001 0.00001 0.00000 2.04070 R40 2.64792 0.00001 -0.00000 0.00004 0.00004 2.64796 R41 2.64703 0.00001 -0.00004 0.00008 0.00004 2.64707 R42 2.04179 -0.00000 0.00001 -0.00002 -0.00001 2.04179 R43 2.61871 0.00001 -0.00001 0.00000 -0.00000 2.61871 R44 2.04956 -0.00001 0.00001 -0.00004 -0.00003 2.04953 R45 2.62069 -0.00001 0.00003 -0.00005 -0.00002 2.62067 R46 2.04770 -0.00000 0.00001 -0.00003 -0.00002 2.04768 R47 2.64586 0.00001 -0.00001 0.00005 0.00004 2.64589 R48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R49 2.64393 0.00001 -0.00002 0.00004 0.00002 2.64395 R50 2.04886 -0.00000 -0.00000 0.00001 0.00000 2.04887 R51 2.71758 -0.00001 0.00003 -0.00007 -0.00005 2.71753 A1 1.56086 -0.00000 0.00005 -0.00005 -0.00001 1.56085 A2 1.87622 -0.00000 -0.00007 -0.00005 -0.00011 1.87611 A3 2.09758 0.00001 0.00006 0.00001 0.00007 2.09764 A4 1.91317 -0.00001 0.00001 -0.00004 -0.00003 1.91314 A5 2.26383 0.00001 -0.00009 0.00008 -0.00001 2.26382 A6 1.95051 -0.00001 -0.00001 -0.00004 -0.00004 1.95047 A7 1.79303 0.00000 0.00005 -0.00008 -0.00003 1.79301 A8 1.79196 -0.00004 0.00009 -0.00021 -0.00012 1.79184 A9 1.87164 0.00000 0.00009 -0.00011 -0.00001 1.87162 A10 1.90135 0.00001 -0.00007 0.00014 0.00007 1.90142 A11 1.92946 0.00000 -0.00001 0.00012 0.00011 1.92957 A12 1.92127 -0.00001 0.00001 -0.00010 -0.00009 1.92118 A13 1.91077 -0.00001 -0.00003 -0.00009 -0.00012 1.91065 A14 1.92855 0.00000 0.00001 0.00003 0.00003 1.92858 A15 1.94056 0.00001 0.00007 0.00000 0.00007 1.94062 A16 1.94853 -0.00000 0.00004 -0.00006 -0.00002 1.94851 A17 1.85788 -0.00001 -0.00002 -0.00010 -0.00011 1.85777 A18 1.92076 -0.00001 0.00003 -0.00004 -0.00001 1.92074 A19 1.91182 0.00000 -0.00007 0.00010 0.00003 1.91185 A20 1.88214 0.00000 -0.00005 0.00009 0.00004 1.88218 A21 1.92767 0.00002 -0.00004 0.00010 0.00006 1.92773 A22 1.89939 -0.00000 0.00005 0.00000 0.00005 1.89944 A23 1.87789 -0.00001 -0.00005 -0.00002 -0.00007 1.87782 A24 1.89353 -0.00001 -0.00002 -0.00004 -0.00006 1.89348 A25 1.95320 -0.00000 0.00004 0.00001 0.00005 1.95325 A26 1.91156 0.00000 0.00002 -0.00005 -0.00003 1.91152 A27 2.13263 -0.00002 -0.00011 -0.00002 -0.00013 2.13250 A28 2.11518 0.00002 0.00006 0.00006 0.00011 2.11529 A29 2.03538 0.00000 0.00005 -0.00003 0.00002 2.03540 A30 1.91700 0.00001 0.00001 0.00003 0.00005 1.91705 A31 1.92913 0.00000 0.00001 -0.00000 0.00000 1.92914 A32 1.91887 -0.00000 0.00001 -0.00005 -0.00004 1.91883 A33 1.90331 -0.00000 -0.00001 0.00001 0.00001 1.90331 A34 1.89928 -0.00000 -0.00002 0.00001 -0.00001 1.89927 A35 1.89581 0.00000 -0.00001 0.00000 -0.00001 1.89581 A36 1.98873 0.00000 -0.00000 0.00002 0.00002 1.98874 A37 2.11399 -0.00000 0.00002 0.00002 0.00004 2.11403 A38 2.18047 -0.00000 -0.00002 -0.00005 -0.00006 2.18041 A39 2.07460 -0.00002 -0.00004 -0.00003 -0.00007 2.07453 A40 2.04858 0.00001 0.00008 -0.00002 0.00006 2.04864 A41 2.15997 0.00001 -0.00004 0.00005 0.00001 2.15998 A42 2.12735 -0.00000 -0.00002 -0.00000 -0.00002 2.12733 A43 2.06276 0.00001 0.00006 -0.00000 0.00006 2.06282 A44 2.09304 -0.00000 -0.00004 0.00001 -0.00004 2.09300 A45 2.00338 0.00000 0.00002 0.00000 0.00002 2.00340 A46 2.07597 -0.00000 0.00000 0.00002 0.00002 2.07599 A47 2.20380 -0.00000 -0.00002 -0.00002 -0.00004 2.20376 A48 2.04228 -0.00000 -0.00001 -0.00001 -0.00002 2.04226 A49 2.11480 0.00000 -0.00000 0.00004 0.00004 2.11484 A50 2.12610 -0.00000 0.00002 -0.00003 -0.00002 2.12608 A51 2.06710 -0.00000 -0.00003 0.00002 -0.00001 2.06709 A52 2.12485 -0.00000 -0.00003 0.00002 -0.00001 2.12484 A53 2.09123 0.00000 0.00005 -0.00004 0.00002 2.09125 A54 1.92526 0.00003 -0.00006 0.00015 0.00009 1.92535 A55 2.13960 -0.00002 0.00008 -0.00013 -0.00005 2.13955 A56 2.21830 -0.00001 -0.00002 -0.00002 -0.00004 2.21827 A57 1.92127 0.00001 -0.00005 0.00006 0.00001 1.92128 A58 2.11010 -0.00001 -0.00001 -0.00004 -0.00005 2.11005 A59 2.25177 0.00000 0.00006 -0.00002 0.00004 2.25181 A60 2.06674 0.00000 -0.00004 0.00002 -0.00001 2.06673 A61 2.08216 -0.00000 -0.00000 0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00004 -0.00003 0.00002 2.13430 A63 2.11823 0.00000 0.00002 -0.00005 -0.00002 2.11820 A64 2.08495 -0.00000 0.00001 0.00001 0.00001 2.08496 A65 2.08001 0.00000 -0.00003 0.00004 0.00001 2.08002 A66 2.00115 0.00002 -0.00010 0.00019 0.00010 2.00125 A67 2.12473 -0.00001 0.00004 -0.00011 -0.00007 2.12466 A68 2.15729 -0.00001 0.00005 -0.00008 -0.00003 2.15726 A69 2.10623 -0.00000 0.00001 -0.00002 -0.00001 2.10622 A70 2.09962 0.00000 0.00000 0.00003 0.00003 2.09965 A71 2.07726 -0.00000 -0.00002 -0.00000 -0.00002 2.07724 A72 2.10540 0.00000 0.00001 -0.00000 0.00001 2.10541 A73 2.07653 0.00000 0.00002 -0.00000 0.00002 2.07655 A74 2.10126 -0.00000 -0.00004 0.00001 -0.00003 2.10123 A75 2.08702 -0.00001 0.00002 -0.00005 -0.00003 2.08698 A76 2.10288 0.00000 -0.00001 0.00001 -0.00001 2.10287 A77 2.09327 0.00001 -0.00000 0.00004 0.00004 2.09331 A78 2.08760 -0.00001 0.00001 -0.00005 -0.00004 2.08756 A79 2.10324 0.00000 -0.00002 0.00002 -0.00000 2.10324 A80 2.09234 0.00001 0.00001 0.00003 0.00004 2.09238 A81 2.10009 0.00001 -0.00003 0.00009 0.00005 2.10014 A82 2.09101 -0.00000 0.00003 -0.00006 -0.00003 2.09098 A83 2.09209 -0.00001 0.00000 -0.00003 -0.00003 2.09206 A84 3.14160 -0.00001 -0.00002 -0.00012 -0.00014 3.14145 A85 3.14153 0.00000 0.00001 0.00002 0.00002 3.14156 D1 0.00618 0.00000 0.00004 0.00006 0.00010 0.00629 D2 -3.13735 -0.00000 -0.00006 -0.00005 -0.00011 -3.13746 D3 -0.00623 -0.00000 0.00000 -0.00006 -0.00006 -0.00628 D4 3.12622 -0.00000 -0.00000 0.00001 0.00001 3.12623 D5 -2.89583 -0.00001 -0.00113 -0.00005 -0.00118 -2.89701 D6 -0.81693 -0.00001 -0.00110 -0.00015 -0.00125 -0.81818 D7 1.30542 -0.00000 -0.00114 0.00005 -0.00109 1.30433 D8 3.02852 0.00000 -0.00009 0.00012 0.00003 3.02854 D9 0.01435 -0.00000 0.00007 -0.00025 -0.00018 0.01417 D10 -1.02083 -0.00000 0.00049 -0.00026 0.00023 -1.02061 D11 1.05603 0.00000 0.00047 -0.00025 0.00022 1.05626 D12 3.12584 -0.00000 0.00049 -0.00032 0.00017 3.12601 D13 1.96452 0.00000 0.00030 0.00018 0.00048 1.96500 D14 -2.24180 0.00000 0.00029 0.00019 0.00048 -2.24132 D15 -0.17199 -0.00000 0.00030 0.00012 0.00042 -0.17157 D16 -0.02023 0.00000 -0.00007 0.00029 0.00022 -0.02001 D17 3.12821 0.00000 -0.00009 0.00025 0.00016 3.12837 D18 -3.01854 -0.00000 0.00010 -0.00011 -0.00002 -3.01855 D19 0.12991 -0.00000 0.00008 -0.00015 -0.00008 0.12983 D20 -0.00424 -0.00000 -0.00008 -0.00004 -0.00011 -0.00435 D21 3.13938 0.00000 0.00003 0.00008 0.00011 3.13949 D22 -0.00078 0.00000 0.00008 -0.00001 0.00007 -0.00071 D23 -3.13477 0.00000 -0.00001 0.00009 0.00007 -3.13470 D24 -0.00424 0.00000 -0.00004 0.00012 0.00008 -0.00416 D25 3.13204 0.00000 -0.00004 0.00013 0.00009 3.13213 D26 0.01627 -0.00000 0.00004 -0.00020 -0.00016 0.01611 D27 -3.13256 -0.00000 0.00006 -0.00016 -0.00009 -3.13266 D28 -0.00736 0.00000 0.00000 0.00004 0.00004 -0.00732 D29 3.13964 0.00000 -0.00000 0.00004 0.00004 3.13968 D30 -0.92500 0.00001 0.00005 0.00010 0.00015 -0.92485 D31 1.22743 0.00000 0.00016 0.00001 0.00017 1.22760 D32 -3.00608 0.00000 0.00011 0.00003 0.00014 -3.00594 D33 -2.99103 -0.00000 0.00007 0.00004 0.00011 -2.99092 D34 -0.83860 -0.00000 0.00018 -0.00005 0.00013 -0.83846 D35 1.21107 -0.00000 0.00013 -0.00003 0.00011 1.21118 D36 1.16891 0.00000 0.00007 0.00013 0.00020 1.16911 D37 -2.96184 0.00000 0.00018 0.00004 0.00022 -2.96162 D38 -0.91217 0.00000 0.00013 0.00006 0.00020 -0.91198 D39 1.29092 0.00000 0.00016 0.00012 0.00028 1.29120 D40 -0.78950 0.00000 0.00014 0.00009 0.00023 -0.78928 D41 -2.90054 0.00000 0.00010 0.00017 0.00027 -2.90026 D42 -2.94460 0.00001 0.00024 0.00002 0.00026 -2.94434 D43 1.25816 0.00000 0.00022 -0.00002 0.00020 1.25836 D44 -0.85287 0.00001 0.00018 0.00007 0.00025 -0.85262 D45 -0.83197 -0.00001 0.00021 -0.00014 0.00008 -0.83189 D46 -2.91239 -0.00001 0.00019 -0.00017 0.00002 -2.91238 D47 1.25976 -0.00001 0.00016 -0.00009 0.00007 1.25982 D48 -3.04124 -0.00001 0.00004 -0.00017 -0.00013 -3.04137 D49 0.10180 -0.00001 0.00018 -0.00008 0.00010 0.10190 D50 1.18382 -0.00001 -0.00005 -0.00006 -0.00011 1.18371 D51 -1.95632 -0.00001 0.00009 0.00003 0.00012 -1.95620 D52 -0.93503 0.00001 -0.00005 0.00011 0.00005 -0.93498 D53 2.20801 0.00001 0.00008 0.00020 0.00028 2.20829 D54 1.10731 0.00000 -0.00027 0.00001 -0.00026 1.10705 D55 -0.99361 -0.00000 -0.00027 -0.00003 -0.00030 -0.99390 D56 -3.08641 0.00000 -0.00028 0.00000 -0.00027 -3.08668 D57 -1.06094 0.00000 -0.00038 0.00011 -0.00027 -1.06121 D58 3.12133 -0.00000 -0.00039 0.00007 -0.00031 3.12102 D59 1.02853 0.00000 -0.00039 0.00011 -0.00028 1.02825 D60 -3.12733 -0.00000 -0.00029 -0.00004 -0.00034 -3.12767 D61 1.05494 -0.00000 -0.00029 -0.00008 -0.00038 1.05457 D62 -1.03786 -0.00000 -0.00030 -0.00005 -0.00035 -1.03821 D63 1.86250 -0.00001 -0.00043 -0.00001 -0.00044 1.86206 D64 -1.28125 -0.00001 -0.00054 -0.00014 -0.00068 -1.28193 D65 -2.25706 0.00000 -0.00030 -0.00008 -0.00038 -2.25744 D66 0.88237 -0.00000 -0.00041 -0.00020 -0.00061 0.88176 D67 -0.17249 0.00000 -0.00040 0.00008 -0.00032 -0.17281 D68 2.96694 -0.00000 -0.00051 -0.00004 -0.00056 2.96638 D69 0.00786 -0.00000 0.00002 -0.00001 0.00001 0.00787 D70 3.14064 0.00000 0.00006 0.00010 0.00016 3.14079 D71 -3.13512 -0.00001 -0.00011 -0.00010 -0.00021 -3.13533 D72 -0.00234 -0.00000 -0.00007 0.00001 -0.00006 -0.00240 D73 3.14018 -0.00000 -0.00008 -0.00003 -0.00011 3.14007 D74 0.00750 -0.00000 -0.00007 -0.00007 -0.00014 0.00736 D75 -0.00004 0.00000 0.00005 0.00006 0.00011 0.00007 D76 -3.13272 0.00000 0.00006 0.00002 0.00008 -3.13265 D77 3.13592 0.00000 0.00008 0.00006 0.00014 3.13606 D78 -0.00391 0.00000 0.00005 0.00006 0.00011 -0.00381 D79 0.00303 -0.00000 0.00004 -0.00005 -0.00001 0.00302 D80 -3.13681 -0.00000 0.00001 -0.00005 -0.00004 -3.13685 D81 0.00154 -0.00000 -0.00000 -0.00008 -0.00008 0.00146 D82 -3.13978 0.00000 -0.00003 0.00004 0.00000 -3.13977 D83 3.13408 -0.00000 -0.00001 -0.00003 -0.00005 3.13403 D84 -0.00725 0.00000 -0.00004 0.00008 0.00004 -0.00721 D85 0.00538 -0.00000 -0.00004 0.00005 0.00001 0.00539 D86 -3.12611 -0.00000 -0.00004 -0.00002 -0.00006 -3.12618 D87 3.13872 -0.00000 0.00006 -0.00005 0.00001 3.13873 D88 0.00723 -0.00000 0.00006 -0.00013 -0.00006 0.00716 D89 -2.95348 -0.00000 -0.00017 -0.00032 -0.00049 -2.95397 D90 0.18830 -0.00000 -0.00014 -0.00043 -0.00057 0.18773 D91 0.19667 -0.00000 -0.00027 -0.00022 -0.00049 0.19618 D92 -2.94473 -0.00000 -0.00025 -0.00032 -0.00057 -2.94530 D93 3.14099 -0.00000 0.00004 -0.00011 -0.00008 3.14092 D94 -0.00136 0.00000 0.00001 0.00003 0.00004 -0.00133 D95 -0.00237 -0.00000 0.00007 -0.00011 -0.00004 -0.00241 D96 3.13846 0.00000 0.00004 0.00003 0.00007 3.13853 D97 3.14000 0.00000 -0.00006 0.00018 0.00012 3.14012 D98 -0.00082 0.00000 -0.00003 0.00003 0.00001 -0.00081 D99 -0.00185 0.00000 -0.00003 0.00006 0.00004 -0.00182 D100 3.14051 -0.00000 0.00000 -0.00008 -0.00008 3.14043 D101 -3.13312 -0.00000 0.00000 -0.00008 -0.00008 -3.13320 D102 0.02192 -0.00000 -0.00001 -0.00012 -0.00012 0.02180 D103 0.00828 0.00000 -0.00002 0.00003 0.00000 0.00828 D104 -3.11987 -0.00000 -0.00003 -0.00001 -0.00004 -3.11991 D105 3.13484 0.00000 -0.00001 0.00008 0.00007 3.13491 D106 -0.00403 0.00000 -0.00001 0.00009 0.00009 -0.00394 D107 -0.00657 -0.00000 0.00002 -0.00003 -0.00001 -0.00658 D108 3.13775 -0.00000 0.00002 -0.00001 0.00001 3.13776 D109 -0.00449 -0.00000 0.00001 -0.00001 0.00000 -0.00449 D110 -3.13936 0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D111 3.12383 0.00000 0.00002 0.00003 0.00005 3.12387 D112 -0.01105 0.00000 0.00001 0.00003 0.00004 -0.01101 D113 0.00111 0.00000 -0.00000 0.00001 0.00001 0.00112 D114 -3.13880 -0.00000 -0.00000 0.00000 -0.00000 -3.13880 D115 3.13994 -0.00000 -0.00000 -0.00000 -0.00001 3.13993 D116 0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13945 0.00000 -0.00001 0.00001 0.00000 -3.13945 D119 3.13383 -0.00000 0.00001 -0.00001 0.00000 3.13383 D120 -0.00454 0.00000 0.00001 0.00000 0.00001 -0.00454 D121 0.00276 -0.00000 -0.00001 0.00000 -0.00000 0.00276 D122 3.14113 -0.00000 0.00000 -0.00001 -0.00001 3.14112 D123 -3.14050 0.00000 -0.00001 0.00001 0.00001 -3.14049 D124 -0.00213 -0.00000 -0.00000 0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004372 0.000006 NO RMS Displacement 0.000907 0.000004 NO Predicted change in Energy=-6.215389D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755166 -1.553927 2.612705 2 9 0 -3.553692 -0.918488 1.742784 3 9 0 -6.940733 -0.985602 -1.484844 4 8 0 -0.784132 0.303003 -1.225701 5 7 0 -2.199278 2.004455 0.781774 6 7 0 1.568142 -1.038710 0.239137 7 7 0 -1.990998 2.741747 -0.328534 8 7 0 -3.824544 3.467069 0.763477 9 7 0 8.693837 0.786896 -1.728029 10 6 0 -1.506116 -0.181120 -0.119228 11 6 0 -0.868135 -1.540010 0.288685 12 6 0 -1.384012 0.833360 1.043277 13 6 0 -2.976558 -0.398100 -0.489651 14 6 0 -0.782379 -2.492054 -0.906925 15 6 0 0.497472 -1.352173 0.898759 16 6 0 -3.934227 -0.761342 0.455283 17 6 0 -3.421913 -0.241199 -1.802799 18 6 0 2.667356 -0.934034 1.067778 19 6 0 -5.270188 -0.964720 0.157189 20 6 0 -4.754270 -0.436461 -2.155715 21 6 0 -3.301406 2.439517 1.411136 22 6 0 2.413691 -1.175597 2.390507 23 6 0 -5.653511 -0.794906 -1.164641 24 6 0 3.971992 -0.574195 0.481059 25 6 0 -2.989373 3.607729 -0.294761 26 6 0 5.156621 -0.669186 1.223420 27 6 0 4.031262 -0.127821 -0.845360 28 6 0 6.373483 -0.317956 0.661089 29 6 0 5.243814 0.224402 -1.418833 30 6 0 6.418353 0.131137 -0.664321 31 6 0 7.678809 0.494396 -1.253640 32 1 0 -1.521231 -1.971596 1.054468 33 1 0 -0.339029 1.142247 1.125319 34 1 0 -1.713436 0.407602 1.990970 35 1 0 -0.121719 -2.073362 -1.666745 36 1 0 -1.771599 -2.650197 -1.342457 37 1 0 -0.384013 -3.457095 -0.586740 38 1 0 -1.023705 1.238878 -1.344609 39 1 0 -2.696750 0.032756 -2.560018 40 1 0 -5.979987 -1.242272 0.926158 41 1 0 -5.097144 -0.315655 -3.176086 42 1 0 -3.669073 1.986837 2.321547 43 1 0 3.092646 -1.144619 3.229686 44 1 0 -3.111373 4.364379 -1.056342 45 1 0 5.134398 -1.031665 2.245379 46 1 0 3.113672 -0.059018 -1.417593 47 1 0 7.288376 -0.394622 1.237634 48 1 0 5.287035 0.572109 -2.444869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441487 0.000000 3 F 8.737263 4.679116 0.000000 4 O 4.533320 4.239623 6.295347 0.000000 5 N 4.974247 3.361781 6.046437 2.987897 0.000000 6 N 2.561290 5.339344 8.681928 3.078821 4.873270 7 N 5.886010 4.486612 6.303179 2.865118 1.348986 8 N 7.042995 4.501723 5.881484 4.817909 2.186564 9 N 9.345797 12.843553 15.736603 9.503598 11.244622 10 C 3.802822 2.864152 5.661021 1.407096 2.463537 11 C 2.834849 3.116555 6.350529 2.386863 3.818155 12 C 3.569079 2.875029 6.370022 2.406116 1.450691 13 C 4.988618 2.363821 4.129195 2.416618 2.827181 14 C 3.953722 4.144544 6.366217 2.813178 5.007784 15 C 1.744913 4.160816 7.819388 2.982524 4.307331 16 C 5.222362 1.351725 3.585173 3.725806 3.281201 17 C 6.218353 3.612096 3.610724 2.754467 3.635632 18 C 2.535259 6.257581 9.941525 4.324705 5.692156 19 C 6.533117 2.337222 2.342526 4.862530 4.317012 20 C 7.371597 4.107557 2.352072 4.144119 4.595095 21 C 5.817829 3.383760 5.776058 4.225430 1.341663 22 C 1.715579 6.007937 10.127176 5.048692 5.829256 23 C 7.477673 3.588541 1.340088 4.991991 4.853522 24 C 3.981427 7.638482 11.096017 5.128667 6.695106 25 C 7.008397 4.995666 6.174807 4.080557 2.086544 26 C 4.699541 8.729344 12.400838 6.498915 7.839175 27 C 4.972404 8.053271 11.024037 4.849566 6.783347 28 C 6.074695 10.003975 13.502561 7.428124 8.882590 29 C 6.289970 9.417969 12.244658 6.031551 7.963095 30 C 6.756481 10.312010 13.430769 7.226374 8.936670 31 C 8.190305 11.710845 14.696083 8.465151 10.198029 32 H 2.790078 2.390338 6.065582 3.303980 4.042659 33 H 3.267864 3.868068 7.411018 2.535694 2.078930 34 H 3.213744 2.281809 6.430158 3.349853 2.061101 35 H 4.399140 4.973637 6.907623 2.506077 5.190384 36 H 4.819716 3.961488 5.432411 3.116105 5.134301 37 H 3.893100 4.681674 7.064378 3.834932 5.915787 38 H 5.159892 4.537297 6.322911 0.973343 2.547467 39 H 6.417971 4.489244 4.494935 2.347667 3.911860 40 H 6.950097 2.580430 2.608035 5.832261 4.985563 41 H 8.324238 5.190465 2.589971 4.773762 5.426342 42 H 5.674123 2.964657 5.833332 4.872489 2.128734 43 H 2.451940 6.814384 11.086964 6.080748 6.626719 44 H 7.964821 5.994950 6.593171 4.683962 3.127271 45 H 4.425536 8.703352 12.638255 6.989902 8.071120 46 H 4.903122 7.428352 10.097235 3.919281 6.109221 47 H 6.776256 10.866465 14.499265 8.468771 9.796885 48 H 7.115963 9.895291 12.363917 6.198215 8.276940 6 7 8 9 10 6 N 0.000000 7 N 5.223177 0.000000 8 N 7.046846 2.253990 0.000000 9 N 7.614336 10.951973 13.042269 0.000000 10 C 3.211689 2.970197 4.411752 10.371323 0.000000 11 C 2.487810 4.469365 5.834091 10.045543 1.555633 12 C 3.586991 2.427393 3.601514 10.452049 1.547740 13 C 4.647129 3.294833 4.150775 11.795588 1.531827 14 C 2.991758 5.402589 6.896097 10.061033 2.546503 15 C 1.296030 4.945595 6.474814 8.868823 2.534172 16 C 5.513594 4.081929 4.241046 12.908597 2.561727 17 C 5.450337 3.622008 4.527597 12.159521 2.551137 18 C 1.380534 6.096008 7.849017 6.862697 4.403831 19 C 6.839221 4.972616 4.700874 14.199161 3.854695 20 C 6.787555 4.590781 4.962219 13.510407 3.842263 21 C 6.097880 2.198855 1.322497 12.508851 3.526020 22 C 2.315618 6.491537 7.944630 7.762342 4.759479 23 C 7.360862 5.159553 5.022667 14.445272 4.320938 24 C 2.460243 6.870820 8.786214 5.387806 5.524900 25 C 6.530343 1.322051 1.355420 12.104079 4.072621 26 C 3.739324 8.070408 9.898559 4.831472 6.814175 27 C 2.841270 6.690975 8.787791 4.832744 5.585039 28 C 4.877381 8.961344 10.878265 3.508935 7.919325 29 C 4.225504 7.737459 9.874841 3.509225 6.885853 30 C 5.070437 8.811652 10.866646 2.596020 7.949329 31 C 6.474492 9.970535 12.051252 1.157965 9.279335 32 H 3.328553 4.934468 5.913459 10.940712 2.140933 33 H 3.029719 2.720494 4.205299 9.479480 2.159234 34 H 3.991177 3.302328 3.914569 11.058307 2.200570 35 H 2.749276 5.335755 7.093184 9.268164 2.809260 36 H 4.031402 5.490832 6.787524 11.022142 2.768232 37 H 3.215830 6.408955 7.848845 10.085700 3.494237 38 H 3.796489 2.055889 4.153741 9.735600 1.936666 39 H 5.212735 3.579977 4.910401 11.445803 2.724116 40 H 7.582063 5.775698 5.181727 15.049363 4.715336 41 H 7.524133 5.206188 5.607911 13.910558 4.717834 42 H 6.396780 3.226260 2.154725 13.064474 3.916095 43 H 3.358380 7.321763 8.671642 7.725480 5.769936 44 H 7.264261 2.101875 2.150702 12.353644 4.910865 45 H 4.091851 8.463742 10.133967 5.636021 7.100086 46 H 2.468444 5.923512 8.082648 5.652449 4.800323 47 H 5.842339 9.919499 11.774314 3.488046 8.901109 48 H 4.860946 7.883906 10.084402 3.488021 7.219617 11 12 13 14 15 11 C 0.000000 12 C 2.543310 0.000000 13 C 2.520955 2.530329 0.000000 14 C 1.530760 3.901747 3.061566 0.000000 15 C 1.507434 2.887460 3.860936 2.489547 0.000000 16 C 3.167807 3.064704 1.393547 3.845142 4.492851 17 C 3.547252 3.661676 1.395463 3.582747 4.888175 18 C 3.670680 4.420166 5.879334 4.269373 2.216259 19 C 4.441432 4.372712 2.449530 4.858551 5.828031 20 C 4.721753 4.817119 2.436699 4.643367 6.144032 21 C 4.797638 2.528133 3.430828 6.003273 5.391745 22 C 3.914184 4.502608 6.160730 4.777131 2.434827 23 C 5.056398 5.074916 2.789111 5.164751 6.511740 24 C 4.939295 5.566335 7.018236 5.311189 3.584970 25 C 5.598149 3.473421 4.010587 6.515591 6.179256 26 C 6.158713 6.713418 8.316051 6.567567 4.720121 27 C 5.223449 5.815153 7.022045 5.363257 4.126580 28 C 7.353444 7.851772 9.420929 7.641449 5.971064 29 C 6.586705 7.096541 8.296108 6.629946 5.512222 30 C 7.536170 8.017849 9.411427 7.667498 6.300814 31 C 8.920080 9.355504 10.719938 8.979465 7.721026 32 H 1.095091 2.808333 2.641622 2.159592 2.117331 33 H 2.859093 1.092763 3.455048 4.187448 2.640681 34 H 2.721305 1.089914 2.897949 4.203887 3.029497 35 H 2.159932 4.169729 3.513141 1.090459 2.735932 36 H 2.170112 4.239944 2.692795 1.092362 3.443342 37 H 2.162396 4.697335 4.011005 1.092024 2.722943 38 H 3.227084 2.448728 2.687803 3.764261 3.749697 39 H 3.732631 3.917650 2.133155 3.573822 4.907568 40 H 5.160043 5.044299 3.426036 5.651307 6.478449 41 H 5.602517 5.736777 3.423538 5.338820 6.998461 42 H 4.941299 2.861116 3.751044 6.230289 5.525705 43 H 4.949102 5.360341 7.157234 5.826058 3.494457 44 H 6.457787 4.456486 4.797970 7.242735 7.037410 45 H 6.333836 6.885713 8.583088 6.861342 4.839132 46 H 4.578156 5.203978 6.169842 4.621651 3.725888 47 H 8.291024 8.761051 10.409245 8.610194 6.866448 48 H 7.058292 7.532482 8.546997 6.970808 6.150011 16 17 18 19 20 16 C 0.000000 17 C 2.373172 0.000000 18 C 6.632184 6.767527 0.000000 19 C 1.383840 2.789471 7.989663 0.000000 20 C 2.755962 1.392067 8.106726 2.427911 0.000000 21 C 3.399944 4.186901 6.864755 4.127628 4.806713 22 C 6.649268 7.246460 1.368325 8.004634 8.520218 23 C 2.362460 2.386182 8.616256 1.386725 1.385404 24 C 7.908476 7.745755 1.475059 9.256095 9.116973 25 C 4.532560 4.156383 7.381240 5.129685 4.788892 26 C 9.123708 9.106724 2.508149 10.485348 10.473704 27 C 8.095803 7.515275 2.484012 9.392682 8.888074 28 C 10.319295 10.100813 3.778932 11.672502 11.479343 29 C 9.419153 8.686716 3.763422 10.697761 10.046960 30 C 10.451122 9.912901 4.266701 11.768507 11.286006 31 C 11.805079 11.138613 5.704740 13.107096 12.500467 32 H 2.765192 3.843284 4.315203 3.984167 4.807749 33 H 4.122869 4.471238 3.654122 5.449121 5.722924 34 H 2.942223 4.210999 4.673715 4.230426 5.210960 35 H 4.556272 3.777117 4.068737 5.573379 4.937516 36 H 3.387713 2.956132 5.334676 4.162919 3.802412 37 H 4.577872 4.587986 4.291167 5.535347 5.539409 38 H 3.963790 2.855166 4.915800 5.014365 4.169145 39 H 3.354695 1.083648 6.547459 3.873080 2.148723 40 H 2.153636 3.872091 8.653993 1.082665 3.413159 41 H 3.838990 2.167454 8.870187 3.400286 1.083196 42 H 3.332527 4.694194 7.088989 3.994959 5.205372 43 H 7.564467 8.281398 2.213384 8.911206 9.543486 44 H 5.406950 4.676001 8.122732 5.876430 5.191897 45 H 9.247566 9.498581 2.735429 10.612278 10.840187 46 H 7.326241 6.549462 2.672437 8.578423 7.911498 47 H 11.255815 11.134543 4.655496 12.617840 12.511670 48 H 9.758107 8.770377 4.633560 10.981234 10.095971 21 22 23 24 25 21 C 0.000000 22 C 6.833047 0.000000 23 C 4.756944 8.824043 0.000000 24 C 7.927788 2.536924 9.767668 0.000000 25 C 2.090973 7.699608 5.218957 8.157879 0.000000 26 C 9.013184 3.023609 11.071476 1.401238 9.324918 27 C 8.090180 3.766325 9.712969 1.400767 7.971625 28 C 10.088097 4.405269 12.174127 2.421824 10.197437 29 C 9.270180 4.947794 10.947844 2.421751 8.971945 30 C 10.203423 5.203542 12.117663 2.791786 10.036362 31 C 11.465149 6.617413 13.394811 4.229841 11.154478 32 H 4.770131 4.231102 4.835781 5.697107 5.924924 33 H 3.246579 3.814521 6.102475 4.684672 3.888386 34 H 2.643204 4.438392 5.189228 5.963879 4.134415 35 H 6.320588 4.867811 5.699761 4.859942 6.510036 36 H 5.985630 5.798804 4.306153 6.373683 6.460826 37 H 6.875515 4.679357 5.932017 5.331612 7.535574 38 H 3.771417 5.621074 5.060017 5.619367 3.252305 39 H 4.682752 7.216954 3.372615 7.354499 4.242340 40 H 4.578818 8.520715 2.162907 9.984304 5.827257 41 H 5.644311 9.388242 2.141293 9.782166 5.304496 42 H 1.081178 6.856075 4.881556 8.266327 3.151881 43 H 7.552288 1.079890 9.794267 2.941698 8.485134 44 H 3.135227 8.549761 5.752600 8.770813 1.080466 45 H 9.160123 2.728375 11.316504 2.161780 9.693912 46 H 7.442957 4.029684 8.801648 2.146392 7.207839 47 H 10.963845 5.069674 13.169038 3.406326 11.135491 48 H 9.597776 5.889945 11.099696 3.406524 9.073967 26 27 28 29 30 26 C 0.000000 27 C 2.416476 0.000000 28 C 1.385761 2.791333 0.000000 29 C 2.790628 1.386800 2.428247 0.000000 30 C 2.407499 2.407912 1.400146 1.399117 0.000000 31 C 3.721717 3.722693 2.455601 2.455481 1.438055 32 H 6.805772 6.151344 8.075630 7.530303 8.391229 33 H 5.787321 4.959445 6.885167 6.203489 7.063099 34 H 6.996163 6.429075 8.227593 7.750074 8.558797 35 H 6.179453 4.659083 7.119545 5.842100 6.974039 36 H 7.649076 6.346864 8.706085 7.581898 8.675887 37 H 6.461249 5.535847 7.554802 6.776300 7.691138 38 H 6.959304 5.260209 7.820802 6.349524 7.554740 39 H 8.745431 6.944925 9.631597 8.024437 9.310663 40 H 11.155305 10.227677 12.390837 11.559577 12.575162 41 H 11.163347 9.423129 12.095421 10.503095 11.794713 42 H 9.281876 8.590474 10.436577 9.825282 10.682472 43 H 2.917385 4.303589 4.247936 5.301931 5.277421 44 H 9.944537 8.440474 10.716171 9.331664 10.435022 45 H 1.084566 3.403896 2.134171 3.875064 3.386296 46 H 3.394244 1.083585 3.874834 2.148914 3.394774 47 H 2.149411 3.875414 1.084117 3.408848 2.156570 48 H 3.874812 2.150651 3.408748 1.084213 2.155154 31 32 33 34 35 31 C 0.000000 32 H 9.800470 0.000000 33 H 8.388378 3.331463 0.000000 34 H 9.937268 2.564091 1.782709 0.000000 35 H 8.222669 3.061697 4.264152 4.697619 0.000000 36 H 9.960249 2.503684 4.746031 4.523854 1.777640 37 H 9.003784 2.488681 4.907863 4.831960 1.774803 38 H 8.734774 4.038595 2.564891 3.506114 3.447939 39 H 10.467663 4.296950 4.513483 4.671071 3.444482 40 H 13.940238 4.519831 6.127479 4.696739 6.460120 41 H 12.945151 5.781598 6.577782 6.218604 5.488396 42 H 11.990987 4.678451 3.637786 2.535307 6.706371 43 H 6.619628 5.167526 4.629742 5.200215 5.930409 44 H 11.464890 6.865030 4.777830 5.186175 7.124263 45 H 4.587594 6.826357 5.994901 7.002075 6.634502 46 H 4.601480 5.590292 4.453155 5.927648 3.819348 47 H 2.673806 8.951512 7.781509 9.068831 8.134070 48 H 2.673134 8.066492 6.687593 8.289170 6.071130 36 37 38 39 40 36 H 0.000000 37 H 1.774144 0.000000 38 H 3.960335 4.799555 0.000000 39 H 3.088138 4.628351 2.393957 0.000000 40 H 4.983913 6.205579 5.989760 4.955680 0.000000 41 H 4.457749 6.227917 4.729036 2.502562 4.297259 42 H 6.207045 6.991862 4.582370 5.347290 4.208869 43 H 6.843402 5.656838 6.599211 8.271880 9.361006 44 H 7.147106 8.296653 3.769643 4.603901 6.602559 45 H 7.948901 6.660066 7.481017 9.249417 11.194385 46 H 5.530437 4.946821 4.336790 5.922378 9.465088 47 H 9.686467 8.460061 8.855901 10.691471 13.299059 48 H 7.837276 7.200550 6.440543 8.002812 11.899647 41 42 43 44 45 41 H 0.000000 42 H 6.129014 0.000000 43 H 10.430424 7.506769 0.000000 44 H 5.508114 4.168197 9.338573 0.000000 45 H 11.601267 9.306894 2.269444 10.392852 0.000000 46 H 8.400932 8.010763 4.772439 7.645138 4.294966 47 H 13.148698 11.265518 4.704776 11.664698 2.461908 48 H 10.447678 10.243635 6.321636 9.318936 4.959215 46 47 48 46 H 0.000000 47 H 4.958932 0.000000 48 H 2.485382 4.301252 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894268 0.0617862 0.0598473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0039105948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000001 -0.000021 0.000058 Rot= 1.000000 0.000010 -0.000000 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2655 202. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3685 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074640 A.U. after 7 cycles NFock= 7 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 0.000007068 -0.000001545 0.000012503 2 9 -0.000007722 -0.000005748 0.000003705 3 9 0.000002075 0.000003214 -0.000000497 4 8 -0.000020360 0.000010607 0.000011481 5 7 0.000005574 -0.000001883 0.000006395 6 7 -0.000009540 0.000001739 -0.000002547 7 7 -0.000020149 -0.000007675 -0.000002244 8 7 0.000010008 -0.000000033 0.000014190 9 7 0.000002495 0.000004513 -0.000003039 10 6 -0.000005528 0.000005442 -0.000002043 11 6 0.000004313 -0.000010155 0.000001353 12 6 0.000003068 0.000003475 -0.000002011 13 6 0.000009756 0.000005026 0.000009378 14 6 0.000001838 0.000008940 0.000002230 15 6 0.000004247 -0.000008070 -0.000021506 16 6 0.000006520 0.000004377 -0.000010408 17 6 -0.000002225 0.000003241 0.000002970 18 6 0.000016330 0.000003685 0.000005970 19 6 -0.000005596 -0.000001256 -0.000002913 20 6 0.000008461 0.000004955 0.000000074 21 6 -0.000012962 -0.000011238 0.000004828 22 6 -0.000006724 -0.000007119 -0.000009945 23 6 -0.000004951 -0.000004383 0.000007572 24 6 -0.000005929 0.000000304 -0.000005696 25 6 0.000014177 0.000007835 -0.000012953 26 6 -0.000010921 -0.000001549 -0.000002250 27 6 -0.000000294 -0.000006545 0.000013751 28 6 0.000011129 0.000005030 -0.000012484 29 6 0.000002157 0.000004594 -0.000003523 30 6 -0.000002459 -0.000001133 0.000006074 31 6 0.000000800 0.000000015 0.000002439 32 1 0.000004313 -0.000003178 -0.000005239 33 1 -0.000000856 0.000001595 0.000000364 34 1 0.000003316 -0.000004527 -0.000000492 35 1 -0.000001177 0.000000815 -0.000001832 36 1 -0.000002392 0.000001763 -0.000003340 37 1 0.000001091 -0.000000839 -0.000002965 38 1 0.000004615 -0.000000830 0.000003508 39 1 0.000000371 0.000002111 -0.000002508 40 1 0.000000737 -0.000001069 -0.000002142 41 1 -0.000000815 0.000002967 0.000002144 42 1 0.000001570 -0.000008075 0.000003257 43 1 -0.000002450 -0.000005226 -0.000001529 44 1 -0.000000794 0.000002643 0.000005498 45 1 0.000001092 -0.000000465 -0.000004203 46 1 -0.000003555 0.000001746 -0.000000019 47 1 -0.000001220 -0.000000220 -0.000004732 48 1 0.000001498 0.000002130 0.000003371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021506 RMS 0.000006434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027529 RMS 0.000005240 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= -3.99D-08 DEPred=-6.22D-08 R= 6.42D-01 Trust test= 6.42D-01 RLast= 3.16D-03 DXMaxT set to 1.52D-01 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00266 0.00404 0.00491 0.00737 0.00831 Eigenvalues --- 0.00968 0.01065 0.01317 0.01469 0.01523 Eigenvalues --- 0.01586 0.01718 0.01728 0.01790 0.02007 Eigenvalues --- 0.02092 0.02102 0.02149 0.02154 0.02174 Eigenvalues --- 0.02183 0.02185 0.02194 0.02204 0.02208 Eigenvalues --- 0.02215 0.02236 0.02242 0.02272 0.02277 Eigenvalues --- 0.02288 0.02398 0.02447 0.02496 0.02564 Eigenvalues --- 0.02741 0.02820 0.03970 0.04883 0.05054 Eigenvalues --- 0.05456 0.05642 0.05718 0.05827 0.06560 Eigenvalues --- 0.06789 0.07677 0.08321 0.09205 0.12467 Eigenvalues --- 0.14729 0.15837 0.15909 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16025 0.16072 0.16197 0.16859 Eigenvalues --- 0.17153 0.19116 0.20401 0.21972 0.22255 Eigenvalues --- 0.22595 0.22974 0.23104 0.23528 0.23954 Eigenvalues --- 0.24211 0.24505 0.24631 0.24897 0.24994 Eigenvalues --- 0.24998 0.25172 0.25817 0.25911 0.26436 Eigenvalues --- 0.28058 0.28805 0.29288 0.29553 0.30191 Eigenvalues --- 0.31623 0.32862 0.33084 0.34026 0.34349 Eigenvalues --- 0.34490 0.34571 0.34599 0.34875 0.35257 Eigenvalues --- 0.35365 0.35475 0.35482 0.35518 0.35589 Eigenvalues --- 0.35648 0.35745 0.35886 0.36077 0.36203 Eigenvalues --- 0.36825 0.39273 0.39820 0.41887 0.42504 Eigenvalues --- 0.43001 0.43671 0.45152 0.45674 0.46580 Eigenvalues --- 0.46688 0.47069 0.47397 0.47512 0.47655 Eigenvalues --- 0.48098 0.48915 0.49288 0.49918 0.52404 Eigenvalues --- 0.52838 0.53553 0.54932 0.56645 0.60871 Eigenvalues --- 0.62215 0.65612 1.29257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.61699206D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94942 0.24275 -0.06888 -0.10126 -0.02800 RFO-DIIS coefs: 0.00207 0.00388 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033139 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29741 0.00001 -0.00001 0.00004 0.00003 3.29744 R2 3.24197 -0.00001 0.00001 -0.00003 -0.00002 3.24196 R3 2.55439 0.00000 0.00000 -0.00000 0.00000 2.55439 R4 2.53240 -0.00000 -0.00001 0.00000 -0.00001 2.53239 R5 2.65903 -0.00002 0.00000 -0.00002 -0.00002 2.65901 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00001 0.00001 -0.00001 -0.00000 2.54921 R8 2.74141 -0.00001 -0.00001 0.00001 -0.00001 2.74140 R9 2.53538 -0.00000 0.00000 0.00000 0.00000 2.53538 R10 2.44914 -0.00000 0.00000 -0.00000 -0.00000 2.44914 R11 2.60883 0.00001 0.00000 0.00001 0.00001 2.60884 R12 2.49831 -0.00001 -0.00000 -0.00001 -0.00001 2.49831 R13 2.49916 0.00000 -0.00000 0.00001 0.00001 2.49916 R14 2.56137 0.00001 0.00000 0.00001 0.00001 2.56139 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93972 0.00001 0.00002 0.00002 0.00004 2.93976 R17 2.92480 -0.00002 0.00001 -0.00004 -0.00003 2.92478 R18 2.89473 -0.00001 0.00003 -0.00007 -0.00003 2.89470 R19 2.89272 -0.00001 0.00001 -0.00004 -0.00002 2.89269 R20 2.84864 -0.00000 0.00001 -0.00000 0.00000 2.84864 R21 2.06942 -0.00000 -0.00001 0.00000 -0.00001 2.06942 R22 2.06502 -0.00000 0.00000 -0.00000 -0.00000 2.06502 R23 2.05964 -0.00000 -0.00001 0.00001 -0.00000 2.05964 R24 2.63342 0.00000 0.00002 -0.00003 -0.00000 2.63342 R25 2.63704 -0.00000 0.00001 -0.00000 0.00000 2.63704 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06426 0.00000 -0.00001 0.00001 0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00001 0.00000 2.06363 R29 2.61508 0.00001 -0.00001 0.00001 0.00000 2.61508 R30 2.63063 -0.00001 0.00000 -0.00001 -0.00001 2.63062 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58576 -0.00000 -0.00000 -0.00000 -0.00000 2.58576 R33 2.78746 -0.00001 0.00001 -0.00002 -0.00001 2.78745 R34 2.62053 -0.00001 0.00001 -0.00001 -0.00000 2.62053 R35 2.04594 -0.00000 0.00000 -0.00001 -0.00000 2.04594 R36 2.61803 0.00000 -0.00000 0.00001 0.00000 2.61804 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04070 -0.00000 0.00000 -0.00001 -0.00000 2.04069 R40 2.64796 -0.00000 0.00001 -0.00001 0.00000 2.64796 R41 2.64707 -0.00001 0.00002 -0.00004 -0.00001 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61871 0.00001 -0.00001 0.00003 0.00002 2.61872 R44 2.04953 -0.00000 0.00000 -0.00001 -0.00001 2.04952 R45 2.62067 0.00001 -0.00001 0.00002 0.00001 2.62068 R46 2.04768 0.00000 -0.00001 0.00001 0.00000 2.04768 R47 2.64589 -0.00001 0.00002 -0.00003 -0.00001 2.64588 R48 2.04868 -0.00000 0.00000 -0.00001 -0.00001 2.04868 R49 2.64395 -0.00000 0.00000 -0.00000 0.00000 2.64395 R50 2.04887 -0.00000 0.00001 -0.00001 -0.00001 2.04886 R51 2.71753 0.00000 -0.00001 0.00001 -0.00000 2.71753 A1 1.56085 -0.00000 0.00001 -0.00002 -0.00001 1.56084 A2 1.87611 0.00000 -0.00003 0.00003 -0.00000 1.87610 A3 2.09764 -0.00001 -0.00000 -0.00001 -0.00001 2.09763 A4 1.91314 0.00000 0.00002 -0.00003 -0.00001 1.91313 A5 2.26382 0.00001 -0.00002 0.00004 0.00002 2.26383 A6 1.95047 0.00000 0.00001 -0.00001 -0.00000 1.95047 A7 1.79301 0.00001 -0.00001 0.00003 0.00002 1.79303 A8 1.79184 0.00001 0.00002 -0.00001 0.00001 1.79184 A9 1.87162 0.00000 -0.00002 0.00004 0.00002 1.87164 A10 1.90142 -0.00001 -0.00006 -0.00000 -0.00006 1.90136 A11 1.92957 -0.00000 -0.00001 -0.00005 -0.00005 1.92951 A12 1.92118 0.00001 0.00000 0.00006 0.00007 1.92125 A13 1.91065 0.00000 0.00003 -0.00001 0.00002 1.91067 A14 1.92858 0.00000 0.00005 -0.00005 0.00000 1.92859 A15 1.94062 -0.00000 0.00001 -0.00001 -0.00001 1.94062 A16 1.94851 0.00000 -0.00002 0.00004 0.00002 1.94853 A17 1.85777 0.00000 0.00000 0.00000 0.00000 1.85777 A18 1.92074 -0.00000 -0.00001 -0.00001 -0.00002 1.92073 A19 1.91185 -0.00000 0.00001 -0.00002 -0.00001 1.91184 A20 1.88218 -0.00000 0.00000 0.00001 0.00001 1.88219 A21 1.92773 -0.00003 -0.00003 -0.00004 -0.00007 1.92766 A22 1.89944 0.00000 0.00001 -0.00001 -0.00001 1.89943 A23 1.87782 0.00001 0.00000 0.00004 0.00004 1.87787 A24 1.89348 0.00001 -0.00001 -0.00001 -0.00002 1.89346 A25 1.95325 0.00001 0.00003 0.00002 0.00004 1.95329 A26 1.91152 -0.00000 -0.00000 0.00001 0.00001 1.91153 A27 2.13250 0.00003 0.00002 0.00002 0.00004 2.13254 A28 2.11529 -0.00002 -0.00001 -0.00002 -0.00004 2.11525 A29 2.03540 -0.00000 -0.00001 -0.00000 -0.00001 2.03539 A30 1.91705 0.00000 0.00000 0.00001 0.00001 1.91705 A31 1.92914 -0.00000 0.00001 -0.00001 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00001 -0.00001 1.91882 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A35 1.89581 0.00000 -0.00000 0.00001 0.00000 1.89581 A36 1.98874 -0.00000 -0.00001 0.00001 -0.00000 1.98874 A37 2.11403 -0.00000 0.00003 -0.00003 0.00000 2.11404 A38 2.18041 0.00000 -0.00002 0.00002 -0.00000 2.18040 A39 2.07453 0.00001 0.00001 -0.00000 0.00001 2.07454 A40 2.04864 -0.00001 -0.00001 -0.00000 -0.00002 2.04863 A41 2.15998 0.00000 -0.00000 0.00001 0.00000 2.15998 A42 2.12733 0.00000 0.00001 -0.00000 0.00000 2.12734 A43 2.06282 -0.00000 -0.00001 0.00002 0.00001 2.06283 A44 2.09300 -0.00000 0.00000 -0.00001 -0.00001 2.09299 A45 2.00340 -0.00000 -0.00000 -0.00000 -0.00001 2.00340 A46 2.07599 -0.00000 0.00002 -0.00003 -0.00001 2.07598 A47 2.20376 0.00001 -0.00002 0.00004 0.00002 2.20378 A48 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00001 0.00000 0.00001 2.11485 A50 2.12608 -0.00000 -0.00001 -0.00000 -0.00001 2.12607 A51 2.06709 0.00000 -0.00000 0.00001 0.00001 2.06710 A52 2.12484 -0.00000 0.00000 -0.00000 0.00000 2.12484 A53 2.09125 -0.00000 0.00000 -0.00001 -0.00001 2.09124 A54 1.92535 -0.00001 -0.00003 0.00002 -0.00001 1.92534 A55 2.13955 -0.00000 0.00002 -0.00003 -0.00002 2.13953 A56 2.21827 0.00001 0.00001 0.00001 0.00002 2.21829 A57 1.92128 0.00001 -0.00001 0.00002 0.00002 1.92130 A58 2.11005 -0.00001 0.00001 -0.00003 -0.00003 2.11002 A59 2.25181 0.00000 -0.00000 0.00001 0.00001 2.25182 A60 2.06673 0.00000 -0.00000 0.00001 0.00001 2.06674 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13430 -0.00000 0.00000 -0.00001 -0.00001 2.13429 A63 2.11820 0.00001 -0.00002 0.00005 0.00002 2.11822 A64 2.08496 -0.00000 0.00002 -0.00003 -0.00001 2.08495 A65 2.08002 -0.00000 0.00001 -0.00002 -0.00001 2.08001 A66 2.00125 -0.00001 -0.00001 -0.00001 -0.00002 2.00123 A67 2.12466 0.00001 -0.00000 0.00001 0.00001 2.12467 A68 2.15726 0.00000 0.00002 -0.00000 0.00001 2.15727 A69 2.10622 0.00000 -0.00000 0.00001 0.00001 2.10623 A70 2.09965 -0.00000 0.00000 -0.00000 0.00000 2.09965 A71 2.07724 -0.00000 0.00000 -0.00001 -0.00001 2.07723 A72 2.10541 0.00000 -0.00000 0.00001 0.00001 2.10541 A73 2.07655 -0.00000 0.00001 -0.00002 -0.00001 2.07654 A74 2.10123 0.00000 -0.00000 0.00001 0.00001 2.10123 A75 2.08698 0.00000 -0.00000 -0.00000 -0.00000 2.08698 A76 2.10287 0.00000 -0.00001 0.00001 0.00001 2.10288 A77 2.09331 -0.00000 0.00001 -0.00001 -0.00000 2.09331 A78 2.08756 0.00000 -0.00001 0.00001 -0.00000 2.08756 A79 2.10324 0.00000 -0.00000 0.00001 0.00001 2.10325 A80 2.09238 -0.00000 0.00001 -0.00002 -0.00001 2.09237 A81 2.10014 -0.00000 0.00001 -0.00001 0.00000 2.10014 A82 2.09098 -0.00000 -0.00001 0.00000 -0.00001 2.09097 A83 2.09206 0.00000 -0.00000 0.00001 0.00001 2.09206 A84 3.14145 0.00000 0.00014 -0.00008 0.00006 3.14151 A85 3.14156 -0.00000 -0.00000 -0.00003 -0.00003 3.14153 D1 0.00629 -0.00000 -0.00002 -0.00001 -0.00003 0.00625 D2 -3.13746 0.00000 -0.00001 0.00002 0.00001 -3.13745 D3 -0.00628 0.00000 -0.00000 0.00005 0.00005 -0.00624 D4 3.12623 0.00000 0.00003 -0.00001 0.00002 3.12625 D5 -2.89701 -0.00000 -0.00021 0.00011 -0.00010 -2.89711 D6 -0.81818 0.00001 -0.00025 0.00020 -0.00005 -0.81822 D7 1.30433 -0.00000 -0.00023 0.00012 -0.00011 1.30421 D8 3.02854 0.00001 0.00000 0.00015 0.00016 3.02870 D9 0.01417 0.00001 0.00002 0.00018 0.00019 0.01436 D10 -1.02061 0.00001 0.00011 0.00014 0.00025 -1.02035 D11 1.05626 -0.00000 0.00009 0.00009 0.00018 1.05644 D12 3.12601 0.00000 0.00009 0.00012 0.00021 3.12622 D13 1.96500 0.00000 0.00010 0.00011 0.00020 1.96521 D14 -2.24132 -0.00000 0.00008 0.00006 0.00014 -2.24118 D15 -0.17157 0.00000 0.00008 0.00009 0.00017 -0.17140 D16 -0.02001 -0.00001 -0.00002 -0.00020 -0.00022 -0.02023 D17 3.12837 -0.00000 0.00001 -0.00008 -0.00007 3.12830 D18 -3.01855 -0.00001 -0.00001 -0.00017 -0.00018 -3.01873 D19 0.12983 -0.00000 0.00002 -0.00005 -0.00003 0.12980 D20 -0.00435 0.00000 0.00004 -0.00003 0.00001 -0.00434 D21 3.13949 -0.00000 0.00002 -0.00006 -0.00004 3.13945 D22 -0.00071 0.00000 -0.00004 0.00007 0.00003 -0.00068 D23 -3.13470 0.00000 -0.00004 0.00006 0.00002 -3.13468 D24 -0.00416 -0.00000 -0.00001 -0.00010 -0.00010 -0.00426 D25 3.13213 -0.00000 0.00000 -0.00007 -0.00007 3.13206 D26 0.01611 0.00001 0.00002 0.00013 0.00015 0.01626 D27 -3.13266 0.00000 -0.00002 0.00001 -0.00001 -3.13267 D28 -0.00732 -0.00000 -0.00001 -0.00002 -0.00003 -0.00735 D29 3.13968 -0.00000 -0.00002 -0.00004 -0.00006 3.13963 D30 -0.92485 -0.00000 -0.00021 0.00002 -0.00019 -0.92504 D31 1.22760 -0.00000 -0.00023 0.00002 -0.00020 1.22740 D32 -3.00594 0.00000 -0.00023 0.00006 -0.00017 -3.00612 D33 -2.99092 0.00000 -0.00014 -0.00003 -0.00017 -2.99108 D34 -0.83846 0.00000 -0.00015 -0.00003 -0.00018 -0.83864 D35 1.21118 0.00000 -0.00016 0.00001 -0.00015 1.21103 D36 1.16911 -0.00000 -0.00022 -0.00001 -0.00023 1.16888 D37 -2.96162 -0.00001 -0.00023 -0.00001 -0.00024 -2.96186 D38 -0.91198 -0.00000 -0.00024 0.00003 -0.00021 -0.91219 D39 1.29120 -0.00001 0.00009 -0.00007 0.00002 1.29123 D40 -0.78928 -0.00000 0.00011 -0.00002 0.00008 -0.78919 D41 -2.90026 -0.00001 0.00009 -0.00004 0.00006 -2.90021 D42 -2.94434 -0.00000 0.00004 0.00001 0.00005 -2.94429 D43 1.25836 0.00000 0.00005 0.00006 0.00011 1.25847 D44 -0.85262 -0.00000 0.00004 0.00004 0.00008 -0.85254 D45 -0.83189 0.00000 0.00011 0.00002 0.00012 -0.83177 D46 -2.91238 0.00001 0.00012 0.00007 0.00018 -2.91219 D47 1.25982 0.00001 0.00011 0.00005 0.00016 1.25998 D48 -3.04137 0.00001 0.00013 -0.00001 0.00012 -3.04125 D49 0.10190 0.00001 0.00011 0.00004 0.00015 0.10205 D50 1.18371 0.00000 0.00015 -0.00003 0.00012 1.18383 D51 -1.95620 0.00000 0.00012 0.00003 0.00015 -1.95605 D52 -0.93498 -0.00001 0.00009 -0.00007 0.00002 -0.93496 D53 2.20829 -0.00001 0.00007 -0.00002 0.00005 2.20834 D54 1.10705 0.00000 -0.00001 -0.00002 -0.00004 1.10701 D55 -0.99390 0.00000 -0.00002 -0.00002 -0.00004 -0.99395 D56 -3.08668 0.00000 -0.00002 -0.00002 -0.00004 -3.08672 D57 -1.06121 -0.00000 0.00001 -0.00005 -0.00005 -1.06126 D58 3.12102 -0.00000 0.00000 -0.00005 -0.00005 3.12097 D59 1.02825 -0.00000 0.00000 -0.00005 -0.00005 1.02820 D60 -3.12767 0.00000 0.00000 -0.00004 -0.00004 -3.12771 D61 1.05457 0.00000 -0.00001 -0.00004 -0.00005 1.05452 D62 -1.03821 0.00000 -0.00000 -0.00004 -0.00004 -1.03825 D63 1.86206 0.00000 -0.00006 0.00002 -0.00004 1.86202 D64 -1.28193 0.00000 -0.00005 0.00006 0.00001 -1.28192 D65 -2.25744 -0.00000 -0.00007 0.00002 -0.00005 -2.25748 D66 0.88176 0.00000 -0.00005 0.00006 0.00000 0.88176 D67 -0.17281 -0.00000 -0.00005 -0.00001 -0.00006 -0.17288 D68 2.96638 -0.00000 -0.00004 0.00003 -0.00001 2.96637 D69 0.00787 -0.00000 0.00003 -0.00005 -0.00002 0.00786 D70 3.14079 -0.00000 -0.00001 0.00004 0.00003 3.14082 D71 -3.13533 -0.00000 0.00006 -0.00010 -0.00004 -3.13537 D72 -0.00240 0.00000 0.00001 -0.00002 -0.00000 -0.00241 D73 3.14007 0.00000 -0.00001 -0.00001 -0.00002 3.14006 D74 0.00736 0.00000 -0.00001 0.00001 0.00000 0.00736 D75 0.00007 -0.00000 -0.00003 0.00004 0.00001 0.00008 D76 -3.13265 0.00000 -0.00004 0.00007 0.00003 -3.13262 D77 3.13606 0.00000 -0.00003 0.00007 0.00004 3.13610 D78 -0.00381 0.00000 -0.00003 0.00006 0.00004 -0.00377 D79 0.00302 -0.00000 0.00001 -0.00001 -0.00000 0.00302 D80 -3.13685 0.00000 0.00001 -0.00002 -0.00001 -3.13686 D81 0.00146 -0.00000 0.00002 -0.00004 -0.00002 0.00145 D82 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D83 3.13403 -0.00000 0.00003 -0.00006 -0.00003 3.13400 D84 -0.00721 -0.00000 0.00001 -0.00002 -0.00001 -0.00722 D85 0.00539 -0.00000 0.00002 -0.00008 -0.00005 0.00533 D86 -3.12618 -0.00000 -0.00001 -0.00001 -0.00003 -3.12620 D87 3.13873 -0.00000 0.00003 -0.00007 -0.00004 3.13868 D88 0.00716 -0.00000 -0.00001 -0.00001 -0.00002 0.00715 D89 -2.95397 -0.00000 -0.00009 -0.00015 -0.00024 -2.95421 D90 0.18773 -0.00000 -0.00006 -0.00019 -0.00025 0.18748 D91 0.19618 -0.00000 -0.00009 -0.00016 -0.00025 0.19593 D92 -2.94530 -0.00000 -0.00007 -0.00020 -0.00027 -2.94557 D93 3.14092 0.00000 0.00001 -0.00000 0.00001 3.14092 D94 -0.00133 -0.00000 -0.00001 0.00002 0.00000 -0.00133 D95 -0.00241 0.00000 0.00000 0.00001 0.00001 -0.00240 D96 3.13853 -0.00000 -0.00002 0.00003 0.00000 3.13853 D97 3.14012 -0.00000 -0.00003 0.00003 0.00000 3.14013 D98 -0.00081 0.00000 -0.00000 0.00001 0.00001 -0.00081 D99 -0.00182 -0.00000 -0.00001 -0.00001 -0.00002 -0.00184 D100 3.14043 0.00000 0.00002 -0.00003 -0.00001 3.14042 D101 -3.13320 -0.00000 0.00001 -0.00003 -0.00002 -3.13322 D102 0.02180 -0.00000 -0.00000 -0.00004 -0.00004 0.02176 D103 0.00828 -0.00000 -0.00001 0.00001 -0.00000 0.00828 D104 -3.11991 -0.00000 -0.00002 0.00000 -0.00002 -3.11993 D105 3.13491 0.00000 -0.00001 0.00002 0.00002 3.13492 D106 -0.00394 0.00000 -0.00001 0.00003 0.00002 -0.00392 D107 -0.00658 0.00000 0.00001 -0.00001 -0.00000 -0.00658 D108 3.13776 0.00000 0.00001 -0.00001 0.00000 3.13776 D109 -0.00449 -0.00000 0.00001 -0.00001 -0.00000 -0.00449 D110 -3.13937 0.00000 -0.00000 0.00000 -0.00000 -3.13937 D111 3.12387 0.00000 0.00002 -0.00000 0.00002 3.12389 D112 -0.01101 0.00000 0.00001 0.00001 0.00002 -0.01099 D113 0.00112 0.00000 -0.00001 0.00001 0.00001 0.00113 D114 -3.13880 -0.00000 0.00000 -0.00001 -0.00001 -3.13880 D115 3.13993 0.00000 -0.00001 0.00001 0.00000 3.13993 D116 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D117 -0.00108 0.00000 -0.00000 0.00001 0.00001 -0.00108 D118 -3.13945 0.00000 -0.00001 0.00002 0.00001 -3.13944 D119 3.13383 0.00000 0.00001 -0.00000 0.00001 3.13384 D120 -0.00454 0.00000 -0.00000 0.00001 0.00001 -0.00453 D121 0.00276 -0.00000 0.00000 -0.00001 -0.00001 0.00275 D122 3.14112 -0.00000 0.00001 -0.00002 -0.00001 3.14111 D123 -3.14049 0.00000 -0.00001 0.00001 0.00000 -3.14049 D124 -0.00213 0.00000 0.00000 -0.00000 0.00000 -0.00213 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001465 0.000006 NO RMS Displacement 0.000331 0.000004 NO Predicted change in Energy=-1.786680D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755339 -1.553957 2.612871 2 9 0 -3.554071 -0.918439 1.742719 3 9 0 -6.940423 -0.985499 -1.485619 4 8 0 -0.784017 0.303235 -1.225259 5 7 0 -2.199540 2.004393 0.782004 6 7 0 1.568185 -1.038757 0.239239 7 7 0 -1.991400 2.741510 -0.328446 8 7 0 -3.824780 3.467035 0.763687 9 7 0 8.693688 0.786806 -1.728536 10 6 0 -1.506091 -0.181039 -0.118921 11 6 0 -0.868106 -1.539967 0.288931 12 6 0 -1.384168 0.833401 1.043618 13 6 0 -2.976455 -0.398000 -0.489587 14 6 0 -0.782440 -2.491971 -0.906703 15 6 0 0.497549 -1.352204 0.898923 16 6 0 -3.934325 -0.761243 0.455141 17 6 0 -3.421538 -0.241107 -1.802829 18 6 0 2.667453 -0.934103 1.067822 19 6 0 -5.270224 -0.964626 0.156767 20 6 0 -4.753817 -0.436360 -2.156022 21 6 0 -3.301671 2.439469 1.411354 22 6 0 2.413858 -1.175704 2.390557 23 6 0 -5.653271 -0.794810 -1.165141 24 6 0 3.972046 -0.574259 0.481021 25 6 0 -2.989703 3.607569 -0.294652 26 6 0 5.156708 -0.668991 1.223363 27 6 0 4.031243 -0.128158 -0.845485 28 6 0 6.373531 -0.317772 0.660921 29 6 0 5.243747 0.224055 -1.419071 30 6 0 6.418319 0.131044 -0.664579 31 6 0 7.678729 0.494279 -1.254009 32 1 0 -1.521173 -1.971567 1.054725 33 1 0 -0.339225 1.142410 1.125699 34 1 0 -1.713591 0.407612 1.991296 35 1 0 -0.121845 -2.073261 -1.666570 36 1 0 -1.771697 -2.650110 -1.342153 37 1 0 -0.384039 -3.457014 -0.586567 38 1 0 -1.023689 1.239086 -1.344146 39 1 0 -2.696220 0.032823 -2.559912 40 1 0 -5.980188 -1.242185 0.925580 41 1 0 -5.096476 -0.315564 -3.176465 42 1 0 -3.669266 1.986864 2.321831 43 1 0 3.092854 -1.144776 3.229703 44 1 0 -3.111738 4.364153 -1.056293 45 1 0 5.134552 -1.031239 2.245399 46 1 0 3.113624 -0.059554 -1.417697 47 1 0 7.288448 -0.394235 1.237447 48 1 0 5.286914 0.571546 -2.445179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442079 0.000000 3 F 8.737593 4.679107 0.000000 4 O 4.533214 4.239644 6.295232 0.000000 5 N 4.974459 3.361647 6.046283 2.987766 0.000000 6 N 2.561304 5.339704 8.681842 3.078726 4.873511 7 N 5.886167 4.486300 6.302576 2.864827 1.348985 8 N 7.043248 4.501574 5.881468 4.817860 2.186564 9 N 9.345821 12.843873 15.736120 9.503369 11.244898 10 C 3.802849 2.864208 5.661005 1.407087 2.463463 11 C 2.834867 3.116762 6.350550 2.386888 3.818157 12 C 3.569247 2.875094 6.370040 2.406047 1.450688 13 C 4.988765 2.363829 4.129198 2.416553 2.827018 14 C 3.953737 4.144561 6.365953 2.813300 5.007713 15 C 1.744929 4.161222 7.819459 2.982455 4.307516 16 C 5.222753 1.351725 3.585173 3.725761 3.281015 17 C 6.218383 3.612098 3.610719 2.754344 3.635506 18 C 2.535266 6.258043 9.941528 4.324567 5.692458 19 C 6.533542 2.337211 2.342527 4.862459 4.316838 20 C 7.371714 4.107550 2.352071 4.143987 4.594953 21 C 5.818112 3.383644 5.776104 4.225376 1.341665 22 C 1.715571 6.008499 10.127363 5.048543 5.829571 23 C 7.477965 3.588533 1.340085 4.991888 4.853366 24 C 3.981431 7.638899 11.095889 5.128501 6.695409 25 C 7.008593 4.995412 6.174372 4.080404 2.086556 26 C 4.699568 8.729812 12.400779 6.498706 7.839398 27 C 4.972391 8.053591 11.023713 4.849439 6.783741 28 C 6.074730 10.004418 13.502402 7.427908 8.882829 29 C 6.289968 9.418271 12.244241 6.031400 7.963470 30 C 6.756497 10.312375 13.430442 7.226179 8.936976 31 C 8.190321 11.711189 14.695679 8.464951 10.198333 32 H 2.790112 2.390626 6.065802 3.304005 4.042625 33 H 3.268049 3.868210 7.410992 2.535559 2.078921 34 H 3.213989 2.282010 6.430355 3.349810 2.061127 35 H 4.399176 4.973635 6.907168 2.506185 5.190336 36 H 4.819718 3.961311 5.432057 3.116316 5.134150 37 H 3.893098 4.681778 7.064195 3.835021 5.915741 38 H 5.159846 4.537233 6.322700 0.973341 2.547318 39 H 6.417852 4.489258 4.494924 2.347539 3.911800 40 H 6.950646 2.580421 2.608030 5.832205 4.985397 41 H 8.324288 5.190457 2.589964 4.773617 5.426224 42 H 5.674439 2.964696 5.833702 4.872486 2.128725 43 H 2.451915 6.814981 11.087212 6.080588 6.627060 44 H 7.964991 5.994656 6.592566 4.683789 3.127284 45 H 4.425581 8.703883 12.638339 6.989689 8.071275 46 H 4.903083 7.428598 10.096823 3.919216 6.109686 47 H 6.776301 10.866937 14.499154 8.468535 9.797080 48 H 7.115955 9.895533 12.363370 6.198097 8.277364 6 7 8 9 10 6 N 0.000000 7 N 5.223345 0.000000 8 N 7.047076 2.253979 0.000000 9 N 7.614303 10.952270 13.042501 0.000000 10 C 3.211718 2.969969 4.411775 10.371262 0.000000 11 C 2.487809 4.469226 5.834156 10.045494 1.555652 12 C 3.587254 2.427379 3.601524 10.452281 1.547725 13 C 4.647097 3.294362 4.150764 11.795380 1.531808 14 C 2.991730 5.402341 6.896070 10.060953 2.546503 15 C 1.296030 4.945684 6.475019 8.868799 2.534207 16 C 5.513732 4.081451 4.240936 12.908586 2.561738 17 C 5.450103 3.621478 4.527684 12.158981 2.551096 18 C 1.380541 6.096278 7.849306 6.862700 4.403855 19 C 6.839307 4.972077 4.700774 14.199039 3.854699 20 C 6.787331 4.590189 4.962288 13.509784 3.842225 21 C 6.098147 2.198849 1.322501 12.509150 3.526033 22 C 2.315618 6.491829 7.944957 7.762386 4.759500 23 C 7.360789 5.158964 5.022656 14.444866 4.320925 24 C 2.460236 6.871117 8.786492 5.387814 5.524901 25 C 6.530523 1.322047 1.355428 12.104311 4.072534 26 C 3.739348 8.070630 9.898744 4.831488 6.814155 27 C 2.841209 6.691379 8.788170 4.832736 5.585047 28 C 4.877395 8.961592 10.878459 3.508949 7.919299 29 C 4.225452 7.737855 9.875198 3.509209 6.885841 30 C 5.070417 8.811975 10.866916 2.596022 7.949303 31 C 6.474468 9.970863 12.051518 1.157967 9.279299 32 H 3.328556 4.934305 5.913518 10.940683 2.140949 33 H 3.030102 2.720541 4.205238 9.479801 2.159207 34 H 3.991458 3.302341 3.914615 11.058589 2.200587 35 H 2.749274 5.335526 7.093148 9.268088 2.809245 36 H 4.031386 5.490486 6.787428 11.022067 2.768241 37 H 3.215759 6.408739 7.848843 10.085595 3.494239 38 H 3.796509 2.055575 4.153652 9.735487 1.936657 39 H 5.212358 3.579553 4.910577 11.445072 2.724074 40 H 7.582241 5.775191 5.181577 15.049377 4.715353 41 H 7.523812 5.205613 5.608035 13.909721 4.717789 42 H 6.397067 3.226250 2.154740 13.064771 3.916172 43 H 3.358382 7.322109 8.672006 7.725573 5.769954 44 H 7.264400 2.101877 2.150715 12.353841 4.910757 45 H 4.091908 8.463894 10.134079 5.636036 7.100069 46 H 2.468330 5.923993 8.083112 5.652439 4.800348 47 H 5.842366 9.919703 11.774451 3.488067 8.901073 48 H 4.860877 7.884362 10.084822 3.487982 7.219611 11 12 13 14 15 11 C 0.000000 12 C 2.543374 0.000000 13 C 2.520975 2.530306 0.000000 14 C 1.530748 3.901785 3.061438 0.000000 15 C 1.507435 2.887674 3.860980 2.489523 0.000000 16 C 3.167922 3.064718 1.393546 3.845051 4.493070 17 C 3.547183 3.661654 1.395464 3.582495 4.888071 18 C 3.670684 4.420440 5.879340 4.269363 2.216263 19 C 4.441522 4.372738 2.449533 4.858390 5.828225 20 C 4.721704 4.817108 2.436697 4.643078 6.143965 21 C 4.797705 2.528141 3.430826 6.003250 5.391978 22 C 3.914180 4.502860 6.160806 4.777112 2.434823 23 C 5.056420 5.074932 2.789117 5.164508 6.511807 24 C 4.939287 5.566601 7.018177 5.311170 3.584964 25 C 5.598113 3.473430 4.010331 6.515443 6.179392 26 C 6.158745 6.713609 8.316007 6.567641 4.720148 27 C 5.223382 5.815495 7.021916 5.363105 4.126529 28 C 7.353465 7.851977 9.420847 7.641499 5.971086 29 C 6.586638 7.096859 8.295940 6.629800 5.512177 30 C 7.536143 8.018108 9.411286 7.667448 6.300801 31 C 8.920046 9.355757 10.719770 8.979404 7.721008 32 H 1.095087 2.808334 2.641753 2.159571 2.117339 33 H 2.859203 1.092762 3.454996 4.187580 2.640969 34 H 2.721388 1.089913 2.898037 4.203929 3.029747 35 H 2.159929 4.169804 3.512917 1.090459 2.735933 36 H 2.170099 4.239922 2.692641 1.092362 3.443321 37 H 2.162380 4.697385 4.010935 1.092025 2.722886 38 H 3.227116 2.448661 2.687679 3.764351 3.749707 39 H 3.732502 3.917632 2.133163 3.573547 4.907341 40 H 5.160172 5.044343 3.426040 5.651178 6.478726 41 H 5.602432 5.736764 3.423536 5.338490 6.998323 42 H 4.941429 2.861115 3.751218 6.230342 5.525974 43 H 4.949093 5.360585 7.157325 5.826035 3.494448 44 H 6.457719 4.456493 4.797661 7.242543 7.037510 45 H 6.333915 6.885845 8.583098 6.861507 4.839195 46 H 4.578031 5.204380 6.169684 4.621372 3.725791 47 H 8.291065 8.761217 10.409174 8.610291 6.866485 48 H 7.058195 7.532835 8.546791 6.970588 6.149948 16 17 18 19 20 16 C 0.000000 17 C 2.373167 0.000000 18 C 6.632400 6.767326 0.000000 19 C 1.383841 2.789468 7.989848 0.000000 20 C 2.755955 1.392062 8.106551 2.427907 0.000000 21 C 3.399875 4.186983 6.865088 4.127596 4.806796 22 C 6.649589 7.246365 1.368323 8.004966 8.520186 23 C 2.362460 2.386182 8.616262 1.386724 1.385406 24 C 7.908623 7.745453 1.475054 9.256191 9.116671 25 C 4.532220 4.156126 7.381499 5.129280 4.788545 26 C 9.123900 9.106438 2.508160 10.485510 10.473436 27 C 8.095844 7.514866 2.483991 9.392628 8.887619 28 C 10.319443 10.100461 3.778948 11.672601 11.478985 29 C 9.419156 8.686243 3.763411 10.697654 10.046419 30 C 10.451181 9.912462 4.266703 11.768481 11.285521 31 C 11.805107 11.138129 5.704741 13.107024 12.499917 32 H 2.765445 3.843370 4.315216 3.984425 4.807883 33 H 4.122898 4.471135 3.654500 5.449145 5.722834 34 H 2.942389 4.211093 4.674029 4.230623 5.211095 35 H 4.556100 3.776682 4.068755 5.573099 4.937020 36 H 3.387484 2.955926 5.334671 4.162609 3.802120 37 H 4.577867 4.587783 4.291118 5.535282 5.539178 38 H 3.963654 2.855003 4.915777 5.014194 4.168947 39 H 3.354696 1.083650 6.547090 3.873079 2.148712 40 H 2.153642 3.872087 8.654296 1.082664 3.413152 41 H 3.838983 2.167449 8.869902 3.400280 1.083195 42 H 3.332699 4.694470 7.089330 3.995229 5.205711 43 H 7.564822 8.281322 2.213386 8.911591 9.543486 44 H 5.406548 4.675651 8.122957 5.875922 5.191411 45 H 9.247835 9.498375 2.735452 10.612548 10.840029 46 H 7.326218 6.549017 2.672398 8.578285 7.910988 47 H 11.255991 11.134206 4.655516 12.617981 12.511337 48 H 9.758044 8.769844 4.633545 10.981034 10.095334 21 22 23 24 25 21 C 0.000000 22 C 6.833417 0.000000 23 C 4.756985 8.824207 0.000000 24 C 7.928116 2.536930 9.767559 0.000000 25 C 2.090990 7.699904 5.218552 8.158143 0.000000 26 C 9.013436 3.023628 11.071423 1.401239 9.325092 27 C 8.090590 3.766331 9.712693 1.400760 7.971998 28 C 10.088362 4.405303 12.173990 2.421834 10.197626 29 C 9.270574 4.947814 10.947492 2.421752 8.972301 30 C 10.203751 5.203571 12.117387 2.791793 10.036630 31 C 11.465474 6.617445 13.394472 4.229847 11.154747 32 H 4.770177 4.231113 4.835990 5.697110 5.924876 33 H 3.246543 3.814837 6.102447 4.685042 3.888372 34 H 2.643250 4.438708 5.189412 5.964182 4.134458 35 H 6.320572 4.867821 5.699346 4.859948 6.509885 36 H 5.985519 5.798782 4.305821 6.373672 6.460600 37 H 6.875520 4.679302 5.931853 5.331557 7.535452 38 H 3.771326 5.621026 5.059823 5.619325 3.252132 39 H 4.682891 7.216687 3.372612 7.354019 4.242210 40 H 4.578756 8.521185 2.162898 9.984524 5.826841 41 H 5.644432 9.388114 2.141290 9.781728 5.304179 42 H 1.081178 6.856454 4.881901 8.266655 3.151900 43 H 7.552691 1.079888 9.794479 2.941721 8.485479 44 H 3.135246 8.550029 5.752055 8.771045 1.080467 45 H 9.160311 2.728390 11.316572 2.161778 9.694014 46 H 7.443429 4.029672 8.801297 2.146378 7.208302 47 H 10.964066 5.069713 13.168940 3.406335 11.135625 48 H 9.598217 5.889964 11.099238 3.406523 9.074392 26 27 28 29 30 26 C 0.000000 27 C 2.416464 0.000000 28 C 1.385769 2.791330 0.000000 29 C 2.790621 1.386803 2.428241 0.000000 30 C 2.407498 2.407914 1.400140 1.399117 0.000000 31 C 3.721715 3.722698 2.455591 2.455484 1.438054 32 H 6.805823 6.151282 8.075672 7.530244 8.391217 33 H 5.787572 4.959929 6.885437 6.203935 7.063453 34 H 6.996413 6.429424 8.227856 7.750410 8.559096 35 H 6.179547 4.658943 7.119612 5.841961 6.974002 36 H 7.649150 6.346734 8.706138 7.581768 8.675845 37 H 6.461331 5.535615 7.554854 6.776084 7.691055 38 H 6.959178 5.260261 7.820675 6.349540 7.554671 39 H 8.744952 6.944345 9.631047 8.023788 9.310036 40 H 11.155611 10.227730 12.391084 11.559583 12.575267 41 H 11.162937 9.422518 12.094900 10.502373 11.794047 42 H 9.282134 8.590870 10.436846 9.825663 10.682795 43 H 2.917407 4.303631 4.247990 5.301994 5.277487 44 H 9.944675 8.440821 10.716322 9.331996 10.435259 45 H 1.084561 3.403882 2.134169 3.875052 3.386286 46 H 3.394230 1.083586 3.874832 2.148921 3.394780 47 H 2.149420 3.875408 1.084114 3.408838 2.156559 48 H 3.874801 2.150656 3.408736 1.084210 2.155147 31 32 33 34 35 31 C 0.000000 32 H 9.800452 0.000000 33 H 8.388723 3.331500 0.000000 34 H 9.937565 2.564114 1.782714 0.000000 35 H 8.222617 3.061684 4.264336 4.697698 0.000000 36 H 9.960196 2.503639 4.746102 4.523818 1.777642 37 H 9.003690 2.488667 4.908011 4.832020 1.774803 38 H 8.734697 4.038609 2.564756 3.506064 3.448032 39 H 10.466991 4.296966 4.513352 4.671137 3.443988 40 H 13.940299 4.520121 6.127545 4.696960 6.459884 41 H 12.944402 5.781705 6.577670 6.218734 5.487826 42 H 11.991307 4.678572 3.637720 2.535342 6.706427 43 H 6.619700 5.167529 4.630034 5.200526 5.930419 44 H 11.465129 6.864957 4.777818 5.186215 7.124057 45 H 4.587582 6.826463 5.995057 7.002279 6.634684 46 H 4.601490 5.590170 4.453734 5.928024 3.819059 47 H 2.673786 8.951580 7.781720 9.069066 8.134181 48 H 2.673132 8.066400 6.688087 8.289527 6.070908 36 37 38 39 40 36 H 0.000000 37 H 1.774147 0.000000 38 H 3.960476 4.799628 0.000000 39 H 3.088010 4.628092 2.393851 0.000000 40 H 4.983600 6.205557 5.989594 4.955677 0.000000 41 H 4.457462 6.227628 4.728840 2.502546 4.297248 42 H 6.207019 6.991946 4.582318 5.347571 4.209113 43 H 6.843373 5.656779 6.599152 8.271624 9.361547 44 H 7.146839 8.296483 3.769463 4.603688 6.602033 45 H 7.949060 6.660275 7.480851 9.249012 11.194814 46 H 5.530194 4.946429 4.336960 5.921780 9.465039 47 H 9.686565 8.460184 8.855731 10.690927 13.299360 48 H 7.837074 7.200240 6.440620 8.002113 11.899547 41 42 43 44 45 41 H 0.000000 42 H 6.129385 0.000000 43 H 10.430326 7.507175 0.000000 44 H 5.507636 4.168221 9.338898 0.000000 45 H 11.600980 9.307094 2.269421 10.392916 0.000000 46 H 8.400270 8.011210 4.772469 7.645581 4.294950 47 H 13.148200 11.265746 4.704828 11.664792 2.461912 48 H 10.446843 10.244056 6.321705 9.319347 4.959200 46 47 48 46 H 0.000000 47 H 4.958928 0.000000 48 H 2.485397 4.301234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894128 0.0617855 0.0598479 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.0040603413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 -0.000008 -0.000038 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3685 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074642 A.U. after 6 cycles NFock= 6 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 0.000003147 -0.000003965 0.000003909 2 9 -0.000001559 -0.000002126 0.000002158 3 9 -0.000000794 0.000002218 -0.000000708 4 8 -0.000003546 -0.000002451 0.000003311 5 7 -0.000013782 -0.000007323 -0.000000951 6 7 -0.000009223 0.000000819 0.000003825 7 7 -0.000002166 0.000011818 0.000010170 8 7 0.000001766 -0.000009865 0.000004726 9 7 -0.000001714 0.000001109 0.000001167 10 6 0.000002394 0.000001362 -0.000004733 11 6 0.000002250 0.000000646 0.000000128 12 6 0.000003578 -0.000004072 -0.000002936 13 6 -0.000001005 -0.000003039 0.000008886 14 6 0.000000699 0.000003885 -0.000001006 15 6 0.000000628 0.000002329 -0.000016268 16 6 0.000007447 -0.000000396 -0.000007426 17 6 -0.000003072 0.000003200 -0.000000331 18 6 0.000011457 0.000000065 0.000004040 19 6 -0.000007293 -0.000000277 -0.000005501 20 6 0.000004141 0.000002690 -0.000000460 21 6 0.000006160 0.000008712 0.000014781 22 6 -0.000003887 -0.000002515 -0.000006818 23 6 -0.000001047 -0.000001653 0.000007569 24 6 -0.000001316 -0.000003214 -0.000002849 25 6 0.000006249 -0.000001097 -0.000005662 26 6 -0.000005171 0.000000970 -0.000004474 27 6 0.000001137 -0.000001748 0.000005122 28 6 0.000001710 0.000001353 -0.000007362 29 6 0.000001104 0.000002695 -0.000001065 30 6 -0.000001508 -0.000001375 0.000004032 31 6 0.000003754 0.000005755 -0.000004689 32 1 0.000000311 -0.000002502 -0.000001870 33 1 0.000000795 0.000000224 0.000003255 34 1 -0.000000524 -0.000003473 0.000000410 35 1 -0.000000645 0.000001492 -0.000002618 36 1 -0.000000968 0.000000629 -0.000003764 37 1 0.000000927 -0.000000485 -0.000004450 38 1 0.000002453 0.000001720 0.000002560 39 1 -0.000000989 0.000002547 0.000000136 40 1 0.000001229 -0.000001361 -0.000000755 41 1 -0.000000801 0.000003318 0.000001571 42 1 -0.000000022 -0.000005978 0.000003431 43 1 -0.000000151 -0.000004672 -0.000001511 44 1 -0.000001412 0.000001463 0.000005951 45 1 0.000000841 -0.000001669 -0.000000954 46 1 -0.000001838 0.000002047 -0.000000619 47 1 -0.000000335 -0.000000782 -0.000002475 48 1 0.000000590 0.000002971 0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016268 RMS 0.000004328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009625 RMS 0.000002164 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= -1.50D-08 DEPred=-1.79D-08 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.15D-03 DXMaxT set to 1.52D-01 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00267 0.00404 0.00488 0.00742 0.00776 Eigenvalues --- 0.00963 0.01051 0.01318 0.01463 0.01529 Eigenvalues --- 0.01585 0.01706 0.01731 0.01794 0.02020 Eigenvalues --- 0.02089 0.02102 0.02149 0.02153 0.02173 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 0.02399 0.02463 0.02498 0.02575 Eigenvalues --- 0.02791 0.03341 0.03998 0.04888 0.05057 Eigenvalues --- 0.05463 0.05644 0.05719 0.05829 0.06552 Eigenvalues --- 0.07162 0.07872 0.08433 0.09256 0.12535 Eigenvalues --- 0.14753 0.15719 0.15901 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16004 Eigenvalues --- 0.16007 0.16029 0.16060 0.16165 0.16927 Eigenvalues --- 0.17419 0.19300 0.20396 0.21959 0.22120 Eigenvalues --- 0.22644 0.22758 0.23489 0.23940 0.24140 Eigenvalues --- 0.24228 0.24523 0.24664 0.24969 0.24990 Eigenvalues --- 0.25038 0.25199 0.25666 0.26000 0.27088 Eigenvalues --- 0.28067 0.28609 0.29299 0.29686 0.30842 Eigenvalues --- 0.31519 0.32647 0.32994 0.33896 0.34400 Eigenvalues --- 0.34483 0.34570 0.34602 0.34869 0.35240 Eigenvalues --- 0.35386 0.35463 0.35480 0.35524 0.35582 Eigenvalues --- 0.35631 0.35712 0.35888 0.36053 0.36131 Eigenvalues --- 0.36608 0.39722 0.39851 0.41889 0.42529 Eigenvalues --- 0.43025 0.43626 0.44858 0.45734 0.46407 Eigenvalues --- 0.46659 0.47067 0.47108 0.47516 0.47624 Eigenvalues --- 0.48079 0.48298 0.49281 0.50104 0.52466 Eigenvalues --- 0.52863 0.53424 0.54862 0.56653 0.60896 Eigenvalues --- 0.62292 0.65815 1.29443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.70577212D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21254 -0.09208 -0.12046 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022493 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 3.29744 0.00000 0.00001 0.00002 0.00003 3.29747 R2 3.24196 -0.00000 -0.00001 -0.00000 -0.00001 3.24195 R3 2.55439 0.00000 -0.00000 0.00001 0.00000 2.55439 R4 2.53239 0.00000 -0.00000 -0.00000 -0.00001 2.53239 R5 2.65901 -0.00000 0.00000 -0.00002 -0.00001 2.65900 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00001 0.00001 0.00000 2.54921 R8 2.74140 0.00000 0.00000 0.00000 0.00001 2.74141 R9 2.53538 -0.00000 0.00000 -0.00000 0.00000 2.53538 R10 2.44914 -0.00001 0.00000 -0.00001 -0.00001 2.44913 R11 2.60884 0.00001 0.00000 0.00001 0.00002 2.60886 R12 2.49831 -0.00001 0.00000 -0.00001 -0.00001 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56139 0.00000 0.00000 0.00001 0.00001 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00001 0.00000 0.00001 2.93977 R17 2.92478 0.00000 0.00000 -0.00000 -0.00000 2.92477 R18 2.89470 0.00000 -0.00001 0.00000 -0.00001 2.89469 R19 2.89269 -0.00000 -0.00001 -0.00000 -0.00001 2.89269 R20 2.84864 -0.00000 0.00000 -0.00001 -0.00001 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06941 R22 2.06502 0.00000 -0.00000 0.00000 0.00000 2.06502 R23 2.05964 0.00000 -0.00000 -0.00000 -0.00000 2.05963 R24 2.63342 -0.00000 -0.00000 -0.00000 -0.00001 2.63341 R25 2.63704 0.00000 0.00000 0.00000 0.00001 2.63705 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61508 0.00001 -0.00000 0.00001 0.00001 2.61509 R30 2.63062 -0.00000 -0.00000 -0.00001 -0.00001 2.63061 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58576 -0.00000 0.00000 -0.00001 -0.00001 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00001 -0.00001 2.78744 R34 2.62053 -0.00001 0.00000 -0.00001 -0.00001 2.62052 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61804 0.00000 0.00000 0.00000 0.00001 2.61804 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64796 -0.00000 0.00000 -0.00001 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00001 -0.00001 2.64704 R42 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00001 0.00001 2.61873 R44 2.04952 0.00000 -0.00001 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64588 -0.00001 0.00000 -0.00001 -0.00001 2.64587 R48 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64395 -0.00000 0.00000 -0.00000 -0.00000 2.64395 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00001 2.04885 R51 2.71753 0.00000 -0.00001 0.00001 0.00000 2.71753 A1 1.56084 -0.00000 -0.00000 -0.00000 -0.00001 1.56084 A2 1.87610 0.00000 -0.00001 0.00002 0.00000 1.87611 A3 2.09763 -0.00000 0.00001 -0.00000 0.00000 2.09763 A4 1.91313 0.00000 -0.00000 0.00001 0.00000 1.91314 A5 2.26383 0.00000 0.00000 0.00001 0.00002 2.26385 A6 1.95047 0.00000 -0.00001 0.00002 0.00001 1.95048 A7 1.79303 0.00000 0.00000 0.00002 0.00002 1.79304 A8 1.79184 0.00001 -0.00001 0.00003 0.00002 1.79187 A9 1.87164 -0.00000 0.00000 -0.00002 -0.00002 1.87162 A10 1.90136 0.00000 -0.00000 -0.00001 -0.00002 1.90134 A11 1.92951 0.00000 0.00000 -0.00000 -0.00000 1.92951 A12 1.92125 -0.00000 0.00000 -0.00001 -0.00000 1.92125 A13 1.91067 0.00000 -0.00001 0.00002 0.00001 1.91068 A14 1.92859 0.00000 0.00000 0.00002 0.00003 1.92862 A15 1.94062 0.00000 0.00001 -0.00000 0.00000 1.94062 A16 1.94853 -0.00000 0.00000 -0.00002 -0.00002 1.94852 A17 1.85777 0.00000 -0.00001 0.00002 0.00001 1.85777 A18 1.92073 0.00000 -0.00001 0.00000 -0.00000 1.92073 A19 1.91184 -0.00000 0.00000 0.00000 0.00000 1.91184 A20 1.88219 0.00000 0.00001 0.00000 0.00001 1.88220 A21 1.92766 0.00001 -0.00001 0.00003 0.00002 1.92768 A22 1.89943 -0.00000 0.00000 -0.00002 -0.00001 1.89942 A23 1.87787 -0.00000 0.00000 0.00000 0.00000 1.87787 A24 1.89346 -0.00000 -0.00001 0.00001 -0.00001 1.89345 A25 1.95329 -0.00000 0.00002 -0.00001 0.00000 1.95330 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00001 1.91153 A27 2.13254 0.00001 -0.00001 0.00004 0.00004 2.13258 A28 2.11525 -0.00000 0.00001 -0.00003 -0.00002 2.11523 A29 2.03539 -0.00000 0.00000 -0.00001 -0.00001 2.03538 A30 1.91705 0.00000 0.00001 -0.00000 0.00001 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92914 A32 1.91882 0.00000 -0.00001 0.00000 -0.00000 1.91882 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89581 -0.00000 -0.00000 -0.00000 -0.00000 1.89581 A36 1.98874 -0.00000 0.00000 -0.00001 -0.00001 1.98874 A37 2.11404 -0.00000 0.00001 -0.00001 -0.00000 2.11403 A38 2.18040 0.00000 -0.00001 0.00002 0.00001 2.18041 A39 2.07454 0.00000 -0.00001 0.00001 0.00001 2.07455 A40 2.04863 -0.00000 0.00000 -0.00002 -0.00002 2.04861 A41 2.15998 0.00000 0.00000 0.00001 0.00001 2.15999 A42 2.12734 0.00000 -0.00000 0.00001 0.00001 2.12734 A43 2.06283 0.00000 0.00001 -0.00000 0.00001 2.06283 A44 2.09299 -0.00000 -0.00001 -0.00000 -0.00001 2.09298 A45 2.00340 -0.00000 0.00000 -0.00001 -0.00001 2.00338 A46 2.07598 -0.00000 -0.00000 -0.00001 -0.00001 2.07597 A47 2.20378 0.00000 -0.00000 0.00002 0.00002 2.20380 A48 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11485 -0.00000 0.00001 -0.00000 0.00000 2.11485 A50 2.12607 0.00000 -0.00000 -0.00000 -0.00001 2.12607 A51 2.06710 0.00000 0.00000 0.00001 0.00001 2.06711 A52 2.12484 -0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09124 -0.00000 0.00000 -0.00001 -0.00001 2.09123 A54 1.92534 -0.00000 0.00001 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1.05452 0.00000 -0.00006 -0.00001 -0.00007 1.05445 D62 -1.03825 0.00000 -0.00005 -0.00001 -0.00006 -1.03832 D63 1.86202 -0.00000 -0.00006 0.00001 -0.00005 1.86197 D64 -1.28192 -0.00000 -0.00008 0.00007 -0.00001 -1.28193 D65 -2.25748 -0.00000 -0.00006 -0.00001 -0.00006 -2.25755 D66 0.88176 0.00000 -0.00007 0.00005 -0.00002 0.88174 D67 -0.17288 -0.00000 -0.00005 -0.00000 -0.00006 -0.17293 D68 2.96637 0.00000 -0.00007 0.00005 -0.00001 2.96635 D69 0.00786 0.00000 -0.00000 0.00002 0.00001 0.00787 D70 3.14082 -0.00000 0.00002 -0.00003 -0.00000 3.14082 D71 -3.13537 0.00000 -0.00003 0.00004 0.00000 -3.13537 D72 -0.00241 -0.00000 -0.00001 -0.00000 -0.00001 -0.00242 D73 3.14006 0.00000 -0.00002 0.00001 -0.00001 3.14005 D74 0.00736 0.00000 -0.00002 0.00002 0.00000 0.00736 D75 0.00008 -0.00000 0.00002 -0.00001 0.00000 0.00008 D76 -3.13262 0.00000 0.00002 -0.00000 0.00001 -3.13260 D77 3.13610 -0.00000 0.00002 -0.00003 -0.00000 3.13609 D78 -0.00377 -0.00000 0.00002 -0.00002 -0.00000 -0.00377 D79 0.00302 0.00000 -0.00000 0.00001 0.00001 0.00303 D80 -3.13686 0.00000 -0.00001 0.00002 0.00002 -3.13684 D81 0.00145 0.00000 -0.00001 0.00002 0.00000 0.00145 D82 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D83 3.13400 0.00000 -0.00001 0.00001 -0.00001 3.13399 D84 -0.00722 -0.00000 0.00000 -0.00001 -0.00001 -0.00723 D85 0.00533 0.00000 -0.00001 0.00002 0.00001 0.00534 D86 -3.12620 -0.00000 -0.00001 -0.00002 -0.00003 -3.12623 D87 3.13868 0.00000 -0.00001 0.00002 0.00001 3.13869 D88 0.00715 -0.00000 -0.00001 -0.00002 -0.00003 0.00712 D89 -2.95421 -0.00000 -0.00011 -0.00021 -0.00032 -2.95453 D90 0.18748 -0.00000 -0.00012 -0.00019 -0.00031 0.18716 D91 0.19593 -0.00000 -0.00011 -0.00021 -0.00032 0.19561 D92 -2.94557 -0.00000 -0.00013 -0.00019 -0.00031 -2.94588 D93 3.14092 0.00000 -0.00001 0.00002 0.00002 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00001 -0.00000 -0.00133 D95 -0.00240 0.00000 -0.00000 0.00002 0.00001 -0.00239 D96 3.13853 -0.00000 0.00001 -0.00002 -0.00001 3.13853 D97 3.14013 -0.00000 0.00001 -0.00004 -0.00002 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00001 -0.00000 -0.00081 D99 -0.00184 -0.00000 0.00000 -0.00002 -0.00002 -0.00186 D100 3.14042 0.00000 -0.00001 0.00001 -0.00000 3.14042 D101 -3.13322 0.00000 -0.00001 0.00001 -0.00001 -3.13323 D102 0.02176 -0.00000 -0.00002 -0.00001 -0.00003 0.02173 D103 0.00828 -0.00000 0.00000 -0.00002 -0.00002 0.00826 D104 -3.11993 -0.00000 -0.00001 -0.00003 -0.00004 -3.11997 D105 3.13492 -0.00000 0.00001 -0.00001 0.00000 3.13492 D106 -0.00392 -0.00000 0.00002 -0.00001 0.00001 -0.00391 D107 -0.00658 0.00000 -0.00000 0.00002 0.00001 -0.00657 D108 3.13776 0.00000 0.00000 0.00002 0.00002 3.13778 D109 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D110 -3.13937 -0.00000 -0.00000 -0.00000 -0.00000 -3.13937 D111 3.12389 0.00000 0.00001 0.00002 0.00003 3.12392 D112 -0.01099 0.00000 0.00001 0.00001 0.00002 -0.01097 D113 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D114 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D115 3.13993 -0.00000 -0.00000 -0.00000 -0.00001 3.13993 D116 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13945 D119 3.13384 0.00000 0.00000 0.00001 0.00002 3.13385 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 0.00275 -0.00000 -0.00000 -0.00001 -0.00001 0.00274 D122 3.14111 0.00000 -0.00000 0.00001 0.00000 3.14112 D123 -3.14049 -0.00000 0.00000 -0.00001 -0.00000 -3.14050 D124 -0.00213 0.00000 0.00000 0.00001 0.00001 -0.00212 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001350 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-5.120081D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755284 -1.554025 2.612832 2 9 0 -3.554206 -0.918398 1.742702 3 9 0 -6.940448 -0.985407 -1.485742 4 8 0 -0.784050 0.303204 -1.225260 5 7 0 -2.199477 2.004345 0.782095 6 7 0 1.568160 -1.038788 0.239212 7 7 0 -1.991392 2.741476 -0.328356 8 7 0 -3.824561 3.467145 0.763999 9 7 0 8.693646 0.786804 -1.728567 10 6 0 -1.506115 -0.181090 -0.118935 11 6 0 -0.868123 -1.540040 0.288851 12 6 0 -1.384130 0.833314 1.043628 13 6 0 -2.976482 -0.398022 -0.489596 14 6 0 -0.782421 -2.491973 -0.906830 15 6 0 0.497520 -1.352274 0.898862 16 6 0 -3.934394 -0.761221 0.455100 17 6 0 -3.421529 -0.241148 -1.802857 18 6 0 2.667421 -0.934119 1.067819 19 6 0 -5.270296 -0.964567 0.156693 20 6 0 -4.753798 -0.436374 -2.156083 21 6 0 -3.301433 2.439576 1.411645 22 6 0 2.413790 -1.175728 2.390542 23 6 0 -5.653301 -0.794774 -1.165225 24 6 0 3.972010 -0.574255 0.481030 25 6 0 -2.989626 3.607600 -0.294471 26 6 0 5.156629 -0.668596 1.223485 27 6 0 4.031248 -0.128515 -0.845590 28 6 0 6.373450 -0.317365 0.661031 29 6 0 5.243745 0.223712 -1.419189 30 6 0 6.418275 0.131077 -0.664587 31 6 0 7.678681 0.494328 -1.254021 32 1 0 -1.521191 -1.971692 1.054613 33 1 0 -0.339177 1.142301 1.125672 34 1 0 -1.713514 0.407503 1.991309 35 1 0 -0.121873 -2.073187 -1.666694 36 1 0 -1.771677 -2.650164 -1.342266 37 1 0 -0.383944 -3.457006 -0.586750 38 1 0 -1.023716 1.239057 -1.344127 39 1 0 -2.696188 0.032735 -2.559935 40 1 0 -5.980294 -1.242079 0.925490 41 1 0 -5.096425 -0.315594 -3.176539 42 1 0 -3.668928 1.987002 2.322180 43 1 0 3.092762 -1.144819 3.229708 44 1 0 -3.111704 4.364182 -1.056108 45 1 0 5.134453 -1.030524 2.245633 46 1 0 3.113656 -0.060197 -1.417881 47 1 0 7.288334 -0.393525 1.237647 48 1 0 5.286945 0.570920 -2.445389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442168 0.000000 3 F 8.737616 4.679100 0.000000 4 O 4.533188 4.239678 6.295205 0.000000 5 N 4.974355 3.361619 6.046363 2.987773 0.000000 6 N 2.561310 5.339814 8.681863 3.078719 4.873445 7 N 5.886097 4.486239 6.302568 2.864835 1.348986 8 N 7.043104 4.501548 5.881778 4.817923 2.186552 9 N 9.345845 12.843960 15.736093 9.503363 11.244819 10 C 3.802818 2.864260 5.661012 1.407080 2.463480 11 C 2.834878 3.116916 6.350586 2.386870 3.818175 12 C 3.569157 2.875140 6.370097 2.406027 1.450691 13 C 4.988735 2.363834 4.129208 2.416542 2.827065 14 C 3.953771 4.144750 6.366018 2.813257 5.007733 15 C 1.744946 4.161345 7.819482 2.982436 4.307472 16 C 5.222780 1.351727 3.585176 3.725758 3.281039 17 C 6.218338 3.612099 3.610717 2.754312 3.635605 18 C 2.535274 6.258143 9.941552 4.324561 5.692355 19 C 6.533582 2.337203 2.342528 4.862451 4.316884 20 C 7.371681 4.107541 2.352070 4.143948 4.595057 21 C 5.817959 3.383707 5.776487 4.225467 1.341666 22 C 1.715565 6.008568 10.127368 5.048509 5.829425 23 C 7.477977 3.588526 1.340082 4.991870 4.853454 24 C 3.981438 7.638990 11.095900 5.128496 6.695302 25 C 7.008504 4.995346 6.174451 4.080437 2.086565 26 C 4.699586 8.729870 12.400789 6.498648 7.839116 27 C 4.972394 8.053712 11.023710 4.849498 6.783832 28 C 6.074755 10.004479 13.502401 7.427854 8.882572 29 C 6.289978 9.418382 12.244222 6.031438 7.963533 30 C 6.756516 10.312460 13.430426 7.226166 8.936872 31 C 8.190343 11.711272 14.695654 8.464938 10.198231 32 H 2.790131 2.390825 6.065848 3.303990 4.042673 33 H 3.267975 3.868283 7.411034 2.535523 2.078914 34 H 3.213852 2.282097 6.430469 3.349790 2.061131 35 H 4.399236 4.973774 6.907168 2.506107 5.190305 36 H 4.819735 3.961496 5.432145 3.116324 5.134235 37 H 3.893135 4.682034 7.064329 3.834965 5.915763 38 H 5.159813 4.537236 6.322660 0.973340 2.547332 39 H 6.417786 4.489268 4.494914 2.347505 3.911921 40 H 6.950715 2.580408 2.608029 5.832201 4.985419 41 H 8.324243 5.190447 2.589955 4.773571 5.426343 42 H 5.674240 2.964845 5.834238 4.872579 2.128720 43 H 2.451894 6.815030 11.087208 6.080557 6.626902 44 H 7.964916 5.994564 6.592570 4.683815 3.127296 45 H 4.425608 8.703925 12.638372 6.989607 8.070868 46 H 4.903069 7.428740 10.096813 3.919346 6.109960 47 H 6.776329 10.866979 14.499153 8.468455 9.796727 48 H 7.115964 9.895662 12.363342 6.198175 8.277553 6 7 8 9 10 6 N 0.000000 7 N 5.223307 0.000000 8 N 7.047005 2.253962 0.000000 9 N 7.614295 10.952231 13.042340 0.000000 10 C 3.211711 2.969974 4.411846 10.371252 0.000000 11 C 2.487809 4.469234 5.834227 10.045477 1.555657 12 C 3.587181 2.427383 3.601522 10.452215 1.547724 13 C 4.647097 3.294365 4.150934 11.795370 1.531805 14 C 2.991720 5.402336 6.896186 10.060889 2.546506 15 C 1.296026 4.945658 6.474981 8.868795 2.534194 16 C 5.513779 4.081415 4.241057 12.908609 2.561758 17 C 5.450071 3.621532 4.527983 12.158934 2.551080 18 C 1.380550 6.096215 7.849157 6.862707 4.403844 19 C 6.839356 4.972045 4.700962 14.199055 3.854719 20 C 6.787304 4.590229 4.962643 13.509726 3.842211 21 C 6.098077 2.198854 1.322501 12.508977 3.526150 22 C 2.315613 6.491727 7.944743 7.762421 4.759458 23 C 7.360808 5.158972 5.022963 14.444848 4.320935 24 C 2.460236 6.871051 8.786325 5.387825 5.524889 25 C 6.530478 1.322040 1.355435 12.104229 4.072566 26 C 3.739378 8.070379 9.898347 4.831489 6.814097 27 C 2.841161 6.691530 8.788247 4.832744 5.585086 28 C 4.877417 8.961361 10.878077 3.508943 7.919247 29 C 4.225414 7.737975 9.875239 3.509217 6.885865 30 C 5.070410 8.811909 10.866734 2.596024 7.949287 31 C 6.474462 9.970799 12.051333 1.157968 9.279283 32 H 3.328555 4.934333 5.913622 10.940671 2.140957 33 H 3.029999 2.720547 4.205189 9.479712 2.159203 34 H 3.991364 3.302346 3.914616 11.058495 2.200588 35 H 2.749304 5.335468 7.093197 9.268050 2.809219 36 H 4.031391 5.490543 6.787648 11.022022 2.768282 37 H 3.215697 6.408731 7.848965 10.085451 3.494244 38 H 3.796494 2.055590 4.153710 9.735474 1.936653 39 H 5.212298 3.579658 4.910900 11.445004 2.724054 40 H 7.582312 5.775134 5.181704 15.049415 4.715378 41 H 7.523766 5.205675 5.608440 13.909636 4.717770 42 H 6.396972 3.226252 2.154756 13.064543 3.916303 43 H 3.358380 7.322003 8.671752 7.725643 5.769909 44 H 7.264369 2.101879 2.150728 12.353790 4.910775 45 H 4.091972 8.463514 10.133519 5.636027 7.099991 46 H 2.468229 5.924352 8.083415 5.652453 4.800434 47 H 5.842399 9.919370 11.773935 3.488052 8.900999 48 H 4.860824 7.884627 10.085031 3.487987 7.219667 11 12 13 14 15 11 C 0.000000 12 C 2.543376 0.000000 13 C 2.520985 2.530326 0.000000 14 C 1.530743 3.901779 3.061474 0.000000 15 C 1.507431 2.887622 3.860972 2.489515 0.000000 16 C 3.167999 3.064760 1.393542 3.845165 4.493120 17 C 3.547147 3.661686 1.395468 3.582454 4.888030 18 C 3.670695 4.420347 5.879335 4.269374 2.216274 19 C 4.441594 4.372792 2.449540 4.858505 5.828278 20 C 4.721679 4.817149 2.436699 4.643055 6.143932 21 C 4.797813 2.528154 3.431074 6.003410 5.391949 22 C 3.914177 4.502735 6.160767 4.777125 2.434824 23 C 5.056450 5.074990 2.789130 5.164565 6.511825 24 C 4.939287 5.566507 7.018170 5.311159 3.584966 25 C 5.598146 3.473440 4.010393 6.515484 6.179367 26 C 6.158782 6.713391 8.315970 6.567744 4.720180 27 C 5.223332 5.815546 7.021940 5.362937 4.126492 28 C 7.353491 7.851783 9.420811 7.641570 5.971111 29 C 6.586589 7.096888 8.295952 6.629640 5.512146 30 C 7.536131 8.018021 9.411271 7.667405 6.300798 31 C 8.920032 9.355674 10.719754 8.979353 7.721005 32 H 1.095086 2.808374 2.641759 2.159568 2.117340 33 H 2.859197 1.092763 3.455006 4.187539 2.640911 34 H 2.721392 1.089912 2.898077 4.203940 3.029674 35 H 2.159929 4.169758 3.512909 1.090458 2.735954 36 H 2.170098 4.239964 2.692721 1.092363 3.443316 37 H 2.162375 4.697377 4.010995 1.092027 2.722851 38 H 3.227106 2.448653 2.687665 3.764312 3.749688 39 H 3.732429 3.917663 2.133170 3.573432 4.907270 40 H 5.160270 5.044396 3.426046 5.651329 6.478806 41 H 5.602387 5.736805 3.423538 5.338431 6.998273 42 H 4.941555 2.861118 3.751521 6.230542 5.525929 43 H 4.949085 5.360459 7.157279 5.826045 3.494447 44 H 6.457740 4.456504 4.797687 7.242562 7.037491 45 H 6.333997 6.885538 8.583053 6.861723 4.839263 46 H 4.577929 5.204562 6.169734 4.621052 3.725712 47 H 8.291110 8.760959 10.409123 8.610421 6.866523 48 H 7.058122 7.532950 8.546824 6.970343 6.149902 16 17 18 19 20 16 C 0.000000 17 C 2.373157 0.000000 18 C 6.632442 6.767297 0.000000 19 C 1.383846 2.789464 7.989895 0.000000 20 C 2.755944 1.392057 8.106528 2.427899 0.000000 21 C 3.400106 4.187330 6.864929 4.127894 4.807197 22 C 6.649601 7.246309 1.368319 8.004989 8.520139 23 C 2.362460 2.386186 8.616282 1.386719 1.385409 24 C 7.908657 7.745420 1.475051 9.256228 9.116639 25 C 4.532223 4.156276 7.381410 5.129300 4.788698 26 C 9.123908 9.106386 2.508165 10.485533 10.473394 27 C 8.095898 7.514848 2.483980 9.392671 8.887587 28 C 10.319451 10.100405 3.778957 11.672620 11.478935 29 C 9.419198 8.686212 3.763407 10.697685 10.046372 30 C 10.451204 9.912415 4.266706 11.768502 11.285468 31 C 11.805126 11.138080 5.704746 13.107039 12.499858 32 H 2.765539 3.843332 4.315229 3.984513 4.807860 33 H 4.122942 4.471142 3.654380 5.449197 5.722850 34 H 2.942476 4.211147 4.673903 4.230732 5.211173 35 H 4.556158 3.776590 4.068808 5.573153 4.936941 36 H 3.387620 2.955928 5.334689 4.162745 3.802132 37 H 4.578035 4.587764 4.291082 5.535467 5.539192 38 H 3.963632 2.854987 4.915757 5.014166 4.168916 39 H 3.354691 1.083651 6.547038 3.873075 2.148702 40 H 2.153647 3.872081 8.654367 1.082663 3.413143 41 H 3.838971 2.167445 8.869862 3.400270 1.083195 42 H 3.333046 4.694869 7.089125 3.995682 5.206202 43 H 7.564821 8.281263 2.213385 8.911601 9.543434 44 H 5.406508 4.675756 8.122890 5.875881 5.191508 45 H 9.247839 9.498327 2.735468 10.612578 10.840001 46 H 7.326288 6.549015 2.672372 8.578334 7.910960 47 H 11.255985 11.134139 4.655526 12.617992 12.511282 48 H 9.758101 8.769825 4.633539 10.981070 10.095289 21 22 23 24 25 21 C 0.000000 22 C 6.833186 0.000000 23 C 4.757369 8.824203 0.000000 24 C 7.927937 2.536937 9.767569 0.000000 25 C 2.091014 7.699768 5.218647 8.158044 0.000000 26 C 9.013044 3.023635 11.071425 1.401236 9.324780 27 C 8.090637 3.766347 9.712701 1.400755 7.972136 28 C 10.087989 4.405326 12.173984 2.421840 10.197329 29 C 9.270585 4.947841 10.947485 2.421755 8.972407 30 C 10.203560 5.203600 12.117376 2.791800 10.036523 31 C 11.465281 6.617477 13.394455 4.229856 11.154638 32 H 4.770326 4.231116 4.836026 5.697112 5.924932 33 H 3.246485 3.814706 6.102490 4.684918 3.888366 34 H 2.643258 4.438541 5.189518 5.964056 4.134473 35 H 6.320664 4.867873 5.699343 4.859979 6.509864 36 H 5.985785 5.798788 4.305906 6.373676 6.460718 37 H 6.875682 4.679296 5.931967 5.331486 7.535494 38 H 3.771409 5.620978 5.059796 5.619304 3.252164 39 H 4.683231 7.216611 3.372611 7.353963 4.242415 40 H 4.578998 8.521234 2.162890 9.984582 5.826816 41 H 5.644855 9.388054 2.141287 9.781678 5.304372 42 H 1.081179 6.856165 4.882418 8.266427 3.151929 43 H 7.552414 1.079888 9.794467 2.941742 8.485326 44 H 3.135270 8.549917 5.752082 8.770972 1.080468 45 H 9.159765 2.728386 11.316588 2.161776 9.693553 46 H 7.443685 4.029678 8.801305 2.146367 7.208663 47 H 10.963571 5.069732 13.168930 3.406338 11.135207 48 H 9.598377 5.889994 11.099231 3.406525 9.074663 26 27 28 29 30 26 C 0.000000 27 C 2.416453 0.000000 28 C 1.385774 2.791323 0.000000 29 C 2.790615 1.386805 2.428233 0.000000 30 C 2.407498 2.407914 1.400134 1.399117 0.000000 31 C 3.721716 3.722703 2.455585 2.455489 1.438056 32 H 6.805870 6.151232 8.075708 7.530196 8.391211 33 H 5.787296 4.959986 6.885193 6.203962 7.063339 34 H 6.996171 6.429432 8.227640 7.750402 8.558983 35 H 6.179693 4.658796 7.119722 5.841820 6.973990 36 H 7.649256 6.346601 8.706219 7.581637 8.675821 37 H 6.461435 5.535321 7.554911 6.775804 7.690942 38 H 6.959055 5.260366 7.820561 6.349616 7.554643 39 H 8.744877 6.944305 9.630967 8.023734 9.309965 40 H 11.155660 10.227791 12.391127 11.559633 12.575310 41 H 11.162883 9.422459 12.094833 10.502297 11.793971 42 H 9.281692 8.590861 10.436421 9.825619 10.682552 43 H 2.917408 4.303682 4.248023 5.302061 5.277546 44 H 9.944382 8.440995 10.716044 9.332141 10.435179 45 H 1.084560 3.403871 2.134168 3.875045 3.386281 46 H 3.394217 1.083587 3.874826 2.148927 3.394782 47 H 2.149425 3.875399 1.084112 3.408828 2.156549 48 H 3.874793 2.150661 3.408723 1.084207 2.155139 31 32 33 34 35 31 C 0.000000 32 H 9.800443 0.000000 33 H 8.388614 3.331540 0.000000 34 H 9.937455 2.564168 1.782710 0.000000 35 H 8.222596 3.061683 4.264258 4.697673 0.000000 36 H 9.960165 2.503616 4.746110 4.523873 1.777641 37 H 9.003567 2.488687 4.907955 4.832036 1.774801 38 H 8.734669 4.038607 2.564735 3.506057 3.447946 39 H 10.466918 4.296894 4.513351 4.671179 3.443818 40 H 13.940336 4.520244 6.127605 4.697074 6.459973 41 H 12.944318 5.781661 6.577681 6.218811 5.487707 42 H 11.991060 4.678756 3.637636 2.535338 6.706553 43 H 6.619765 5.167525 4.629912 5.200348 5.930472 44 H 11.465049 6.864996 4.777823 5.186231 7.124017 45 H 4.587575 6.826560 5.994673 7.001946 6.634939 46 H 4.601500 5.590067 4.453955 5.928143 3.818728 47 H 2.673773 8.951639 7.781402 9.068788 8.134349 48 H 2.673130 8.066326 6.688214 8.289597 6.070666 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960491 4.799577 0.000000 39 H 3.087942 4.627983 2.393860 0.000000 40 H 4.983761 6.205796 5.989563 4.955672 0.000000 41 H 4.457435 6.227596 4.728809 2.502533 4.297236 42 H 6.207337 6.992154 4.582399 5.347937 4.209527 43 H 6.843374 5.656769 6.599108 8.271549 9.361582 44 H 7.146930 8.296503 3.769490 4.603866 6.601947 45 H 7.949269 6.660549 7.480670 9.248942 11.194871 46 H 5.529930 4.945938 4.337205 5.921757 9.465102 47 H 9.686700 8.460331 8.855566 10.690837 13.299397 48 H 7.836862 7.199841 6.440779 8.002074 11.899600 41 42 43 44 45 41 H 0.000000 42 H 6.129894 0.000000 43 H 10.430263 7.506821 0.000000 44 H 5.507780 4.168251 9.338774 0.000000 45 H 11.600945 9.306495 2.269355 10.392471 0.000000 46 H 8.400210 8.011400 4.772518 7.645986 4.294938 47 H 13.148132 11.265199 4.704846 11.664385 2.461911 48 H 10.446763 10.244153 6.321782 9.319670 4.959190 46 47 48 46 H 0.000000 47 H 4.958919 0.000000 48 H 2.485411 4.301217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894043 0.0617854 0.0598487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9982152265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000018 0.000003 0.000005 Rot= 1.000000 -0.000009 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3684 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3360 2950. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074642 A.U. after 5 cycles NFock= 5 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 -0.000000300 -0.000004696 -0.000002522 2 9 0.000002792 -0.000001917 -0.000000469 3 9 -0.000002415 0.000000860 -0.000000764 4 8 -0.000000563 -0.000000402 -0.000002494 5 7 -0.000004511 0.000002369 0.000004739 6 7 -0.000004611 -0.000001879 0.000004184 7 7 -0.000001675 -0.000003942 0.000000169 8 7 0.000000283 -0.000000370 0.000007618 9 7 -0.000004305 0.000002998 0.000002908 10 6 0.000003686 0.000000931 -0.000000929 11 6 0.000001332 0.000004556 0.000000484 12 6 0.000003866 -0.000001679 -0.000000861 13 6 -0.000003870 -0.000002205 0.000004167 14 6 -0.000000155 0.000000588 -0.000002489 15 6 0.000003070 0.000002847 -0.000007044 16 6 0.000005621 0.000000269 -0.000000419 17 6 -0.000001161 0.000002016 -0.000000912 18 6 0.000003095 0.000001031 0.000000253 19 6 -0.000005395 -0.000000444 -0.000005652 20 6 -0.000000315 0.000001720 -0.000001056 21 6 0.000000634 -0.000000502 -0.000002423 22 6 -0.000000167 -0.000003292 -0.000002816 23 6 0.000002714 0.000001358 0.000005305 24 6 0.000000518 -0.000002318 -0.000001251 25 6 0.000002747 -0.000002218 0.000010882 26 6 0.000000253 0.000001255 -0.000004508 27 6 0.000000989 0.000000620 -0.000001525 28 6 -0.000003771 -0.000001088 -0.000002151 29 6 0.000000081 0.000001554 0.000000860 30 6 -0.000001159 0.000002311 0.000001137 31 6 0.000005535 0.000001423 -0.000007187 32 1 -0.000001092 -0.000002693 0.000000046 33 1 0.000000783 -0.000001700 0.000003202 34 1 -0.000002144 -0.000003661 0.000001476 35 1 -0.000000444 0.000001888 -0.000002244 36 1 -0.000000846 0.000001156 -0.000003574 37 1 0.000000046 0.000000219 -0.000004672 38 1 0.000001727 0.000002790 0.000002626 39 1 -0.000000892 0.000003016 0.000001238 40 1 0.000001561 -0.000001639 0.000000566 41 1 -0.000000439 0.000003628 0.000000917 42 1 -0.000001287 -0.000003670 0.000002546 43 1 0.000001036 -0.000004299 -0.000001622 44 1 -0.000001476 0.000000973 0.000006868 45 1 0.000000915 -0.000002416 -0.000000094 46 1 -0.000000161 0.000002141 -0.000000991 47 1 0.000000396 -0.000001114 -0.000000918 48 1 -0.000000526 0.000003630 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010882 RMS 0.000002814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006985 RMS 0.000001505 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= -5.35D-09 DEPred=-5.12D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.79D-04 DXMaxT set to 1.52D-01 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00226 0.00384 0.00487 0.00617 0.00747 Eigenvalues --- 0.00934 0.01025 0.01320 0.01387 0.01520 Eigenvalues --- 0.01618 0.01701 0.01739 0.01794 0.02023 Eigenvalues --- 0.02086 0.02102 0.02149 0.02152 0.02172 Eigenvalues --- 0.02182 0.02185 0.02196 0.02201 0.02209 Eigenvalues --- 0.02214 0.02236 0.02250 0.02272 0.02279 Eigenvalues --- 0.02288 0.02408 0.02488 0.02503 0.02563 Eigenvalues --- 0.02790 0.03846 0.04305 0.04888 0.05119 Eigenvalues --- 0.05500 0.05646 0.05719 0.05830 0.07077 Eigenvalues --- 0.07243 0.07875 0.08450 0.09251 0.12489 Eigenvalues --- 0.14772 0.15739 0.15946 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16021 0.16045 0.16131 0.16200 0.16953 Eigenvalues --- 0.17396 0.19288 0.20347 0.21984 0.22222 Eigenvalues --- 0.22669 0.22851 0.23466 0.23983 0.24104 Eigenvalues --- 0.24270 0.24536 0.24572 0.24910 0.24988 Eigenvalues --- 0.25038 0.25153 0.25740 0.26023 0.26970 Eigenvalues --- 0.28101 0.29039 0.29315 0.30275 0.31007 Eigenvalues --- 0.31568 0.32846 0.33751 0.34060 0.34475 Eigenvalues --- 0.34565 0.34584 0.34741 0.34885 0.35227 Eigenvalues --- 0.35441 0.35479 0.35509 0.35524 0.35610 Eigenvalues --- 0.35671 0.35734 0.35888 0.36089 0.36313 Eigenvalues --- 0.37533 0.39615 0.39834 0.41889 0.42585 Eigenvalues --- 0.43023 0.43712 0.44872 0.45822 0.46325 Eigenvalues --- 0.46663 0.46883 0.47183 0.47516 0.47603 Eigenvalues --- 0.48035 0.48857 0.49282 0.51343 0.52634 Eigenvalues --- 0.53036 0.53672 0.55461 0.56677 0.60854 Eigenvalues --- 0.63289 0.65773 1.29963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.07606125D-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: 1.90161 -0.90161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027234 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00003 -0.00000 0.00003 3.29750 R2 3.24195 0.00000 -0.00001 0.00000 -0.00001 3.24194 R3 2.55439 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65900 0.00000 -0.00001 0.00000 -0.00001 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00001 -0.00001 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53538 -0.00000 0.00000 0.00000 0.00000 2.53538 R10 2.44913 -0.00001 -0.00001 -0.00001 -0.00001 2.44912 R11 2.60886 0.00000 0.00002 0.00000 0.00002 2.60888 R12 2.49829 -0.00000 -0.00001 0.00000 -0.00001 2.49828 R13 2.49916 -0.00000 -0.00000 -0.00001 -0.00001 2.49916 R14 2.56140 -0.00000 0.00001 -0.00000 0.00001 2.56141 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93977 -0.00000 0.00001 -0.00001 0.00000 2.93977 R17 2.92477 -0.00000 -0.00000 -0.00001 -0.00001 2.92477 R18 2.89469 0.00000 -0.00001 0.00000 -0.00000 2.89469 R19 2.89269 0.00000 -0.00001 0.00000 -0.00000 2.89268 R20 2.84863 -0.00000 -0.00001 -0.00000 -0.00001 2.84863 R21 2.06941 0.00000 -0.00000 0.00001 0.00000 2.06941 R22 2.06502 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05963 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63341 -0.00001 -0.00001 -0.00001 -0.00001 2.63340 R25 2.63705 0.00000 0.00001 0.00000 0.00001 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61509 0.00000 0.00001 0.00000 0.00001 2.61510 R30 2.63061 0.00000 -0.00001 0.00000 -0.00001 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00001 0.00000 -0.00001 2.58574 R33 2.78744 -0.00000 -0.00001 0.00000 -0.00000 2.78744 R34 2.62052 -0.00000 -0.00001 -0.00000 -0.00001 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04593 R36 2.61804 0.00000 0.00001 0.00000 0.00001 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00001 2.64795 R41 2.64704 0.00000 -0.00001 0.00001 -0.00000 2.64704 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61873 -0.00000 0.00001 -0.00001 0.00000 2.61874 R44 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00001 0.00000 -0.00001 2.64586 R48 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64395 -0.00000 -0.00000 -0.00000 -0.00000 2.64395 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71753 0.00000 0.00000 0.00000 0.00001 2.71754 A1 1.56084 0.00000 -0.00001 0.00000 -0.00001 1.56083 A2 1.87611 0.00000 0.00000 0.00000 0.00000 1.87611 A3 2.09763 -0.00000 0.00000 -0.00001 -0.00001 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26385 0.00000 0.00001 0.00000 0.00002 2.26387 A6 1.95048 0.00000 0.00001 0.00000 0.00001 1.95049 A7 1.79304 -0.00000 0.00002 -0.00002 -0.00000 1.79304 A8 1.79187 -0.00000 0.00002 -0.00002 -0.00000 1.79187 A9 1.87162 -0.00000 -0.00002 0.00001 -0.00000 1.87162 A10 1.90134 0.00000 -0.00001 0.00002 0.00001 1.90136 A11 1.92951 0.00000 -0.00000 0.00002 0.00002 1.92953 A12 1.92125 -0.00000 -0.00000 -0.00002 -0.00002 1.92123 A13 1.91068 -0.00000 0.00001 -0.00002 -0.00001 1.91067 A14 1.92862 -0.00000 0.00002 -0.00002 0.00000 1.92862 A15 1.94062 -0.00000 0.00000 -0.00000 -0.00000 1.94062 A16 1.94852 -0.00000 -0.00002 0.00001 -0.00001 1.94851 A17 1.85777 0.00000 0.00000 -0.00001 -0.00000 1.85777 A18 1.92073 0.00000 -0.00000 0.00001 0.00001 1.92073 A19 1.91184 -0.00000 0.00000 -0.00000 -0.00000 1.91184 A20 1.88220 -0.00000 0.00001 -0.00000 0.00000 1.88220 A21 1.92768 0.00000 0.00002 -0.00001 0.00001 1.92769 A22 1.89942 0.00000 -0.00001 0.00002 0.00001 1.89942 A23 1.87787 -0.00000 0.00000 -0.00002 -0.00001 1.87786 A24 1.89345 0.00000 -0.00000 0.00002 0.00001 1.89346 A25 1.95330 -0.00000 0.00000 -0.00001 -0.00001 1.95329 A26 1.91153 0.00000 -0.00001 0.00000 -0.00000 1.91152 A27 2.13258 -0.00001 0.00003 -0.00002 0.00001 2.13259 A28 2.11523 0.00001 -0.00002 0.00002 -0.00000 2.11523 A29 2.03538 0.00000 -0.00001 0.00000 -0.00001 2.03537 A30 1.91706 -0.00000 0.00001 -0.00000 0.00001 1.91707 A31 1.92914 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89581 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98874 -0.00000 -0.00001 -0.00000 -0.00001 1.98873 A37 2.11403 -0.00000 -0.00000 -0.00000 -0.00001 2.11403 A38 2.18041 0.00000 0.00001 0.00001 0.00002 2.18043 A39 2.07455 -0.00000 0.00001 -0.00001 -0.00000 2.07455 A40 2.04861 0.00000 -0.00002 0.00001 -0.00001 2.04860 A41 2.15999 0.00000 0.00001 -0.00000 0.00001 2.16000 A42 2.12734 -0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 0.00000 2.06284 A44 2.09298 0.00000 -0.00001 0.00000 -0.00001 2.09297 A45 2.00338 -0.00000 -0.00001 -0.00000 -0.00002 2.00337 A46 2.07597 -0.00000 -0.00001 0.00000 -0.00001 2.07597 A47 2.20380 0.00000 0.00002 0.00000 0.00002 2.20382 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11485 -0.00000 0.00000 -0.00001 -0.00000 2.11485 A50 2.12607 0.00000 -0.00000 0.00001 0.00000 2.12607 A51 2.06711 -0.00000 0.00001 -0.00000 0.00001 2.06711 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00001 0.00000 -0.00001 2.09123 A54 1.92533 0.00000 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2.10543 A73 2.07652 0.00000 -0.00001 0.00000 -0.00001 2.07652 A74 2.10124 -0.00000 0.00000 -0.00000 -0.00000 2.10124 A75 2.08698 0.00000 0.00000 0.00000 0.00000 2.08698 A76 2.10288 -0.00000 0.00000 -0.00001 -0.00000 2.10288 A77 2.09330 -0.00000 -0.00000 0.00000 0.00000 2.09330 A78 2.08756 0.00000 -0.00000 -0.00000 -0.00000 2.08756 A79 2.10326 -0.00000 0.00001 -0.00000 0.00001 2.10326 A80 2.09236 -0.00000 -0.00001 0.00000 -0.00000 2.09236 A81 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10014 A82 2.09097 0.00000 -0.00000 0.00000 -0.00000 2.09097 A83 2.09207 -0.00000 0.00001 -0.00000 0.00000 2.09207 A84 3.14151 -0.00000 -0.00000 -0.00001 -0.00002 3.14149 A85 3.14160 -0.00000 0.00006 -0.00022 -0.00015 3.14144 D1 0.00624 0.00000 -0.00001 0.00003 0.00002 0.00626 D2 -3.13742 0.00000 0.00002 -0.00001 0.00001 -3.13741 D3 -0.00624 -0.00000 -0.00000 -0.00002 -0.00002 -0.00626 D4 3.12628 0.00000 0.00003 0.00001 0.00004 3.12633 D5 -2.89712 0.00000 -0.00001 0.00004 0.00003 -2.89709 D6 -0.81826 0.00000 -0.00003 0.00004 0.00002 -0.81824 D7 1.30420 0.00000 -0.00001 0.00005 0.00004 1.30424 D8 3.02873 0.00000 0.00002 0.00014 0.00016 3.02889 D9 0.01423 0.00000 -0.00012 0.00017 0.00005 0.01428 D10 -1.02031 -0.00000 0.00004 -0.00000 0.00003 -1.02028 D11 1.05648 0.00000 0.00003 0.00002 0.00006 1.05653 D12 3.12624 0.00000 0.00002 0.00003 0.00005 3.12629 D13 1.96544 -0.00000 0.00021 -0.00004 0.00017 1.96561 D14 -2.24096 0.00000 0.00021 -0.00001 0.00019 -2.24076 D15 -0.17119 0.00000 0.00020 -0.00001 0.00019 -0.17100 D16 -0.02009 -0.00000 0.00013 -0.00017 -0.00004 -0.02013 D17 3.12834 -0.00000 0.00003 -0.00007 -0.00003 3.12830 D18 -3.01877 -0.00000 -0.00003 -0.00014 -0.00017 -3.01893 D19 0.12966 -0.00000 -0.00013 -0.00003 -0.00016 0.12950 D20 -0.00432 -0.00000 0.00002 -0.00003 -0.00001 -0.00434 D21 3.13943 0.00000 -0.00002 0.00001 -0.00000 3.13942 D22 -0.00070 0.00000 -0.00002 0.00002 -0.00000 -0.00070 D23 -3.13470 -0.00000 -0.00002 -0.00001 -0.00003 -3.13472 D24 -0.00419 -0.00000 0.00007 -0.00011 -0.00004 -0.00423 D25 3.13211 -0.00000 0.00004 -0.00004 -0.00000 3.13211 D26 0.01617 0.00000 -0.00008 0.00009 0.00001 0.01618 D27 -3.13264 0.00000 0.00002 -0.00002 0.00001 -3.13263 D28 -0.00734 0.00000 0.00000 0.00001 0.00002 -0.00732 D29 3.13966 -0.00000 0.00003 -0.00006 -0.00002 3.13964 D30 -0.92500 -0.00000 0.00004 -0.00008 -0.00004 -0.92504 D31 1.22743 0.00000 0.00003 -0.00007 -0.00004 1.22739 D32 -3.00608 0.00000 0.00003 -0.00007 -0.00004 -3.00612 D33 -2.99101 -0.00000 0.00007 -0.00011 -0.00004 -2.99105 D34 -0.83858 -0.00000 0.00006 -0.00009 -0.00004 -0.83862 D35 1.21109 -0.00000 0.00006 -0.00010 -0.00004 1.21105 D36 1.16892 0.00000 0.00003 -0.00006 -0.00003 1.16889 D37 -2.96184 0.00000 0.00002 -0.00004 -0.00002 -2.96186 D38 -0.91217 0.00000 0.00002 -0.00005 -0.00002 -0.91219 D39 1.29124 0.00000 0.00001 -0.00000 0.00001 1.29125 D40 -0.78917 -0.00000 0.00002 -0.00003 -0.00001 -0.78918 D41 -2.90017 0.00000 0.00003 -0.00003 -0.00000 -2.90018 D42 -2.94431 0.00000 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-0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D115 3.13993 0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D117 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.13945 0.00000 -0.00001 0.00000 -0.00000 -3.13945 D119 3.13385 0.00000 0.00001 0.00001 0.00002 3.13387 D120 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00451 D121 0.00274 -0.00000 -0.00001 -0.00000 -0.00001 0.00273 D122 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00001 -3.14050 D124 -0.00212 -0.00000 0.00001 -0.00000 0.00000 -0.00212 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001761 0.000006 NO RMS Displacement 0.000272 0.000004 NO Predicted change in Energy=-3.168888D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755262 -1.554026 2.612800 2 9 0 -3.554239 -0.918519 1.742617 3 9 0 -6.940424 -0.985452 -1.485894 4 8 0 -0.784036 0.303284 -1.225222 5 7 0 -2.199537 2.004311 0.782210 6 7 0 1.568153 -1.038771 0.239189 7 7 0 -1.991453 2.741490 -0.328206 8 7 0 -3.824453 3.467293 0.764347 9 7 0 8.693657 0.786768 -1.728600 10 6 0 -1.506130 -0.181065 -0.118945 11 6 0 -0.868130 -1.540024 0.288803 12 6 0 -1.384186 0.833267 1.043680 13 6 0 -2.976484 -0.398016 -0.489637 14 6 0 -0.782430 -2.491924 -0.906902 15 6 0 0.497507 -1.352257 0.898816 16 6 0 -3.934405 -0.761285 0.455013 17 6 0 -3.421515 -0.241103 -1.802905 18 6 0 2.667417 -0.934095 1.067807 19 6 0 -5.270302 -0.964649 0.156576 20 6 0 -4.753768 -0.436352 -2.156163 21 6 0 -3.301410 2.439604 1.411864 22 6 0 2.413759 -1.175702 2.390521 23 6 0 -5.653289 -0.794812 -1.165336 24 6 0 3.972009 -0.574262 0.481011 25 6 0 -2.989564 3.607742 -0.294168 26 6 0 5.156570 -0.668128 1.223613 27 6 0 4.031313 -0.129016 -0.845772 28 6 0 6.373395 -0.316941 0.661136 29 6 0 5.243812 0.223167 -1.419395 30 6 0 6.418285 0.130990 -0.664649 31 6 0 7.678698 0.494197 -1.254101 32 1 0 -1.521197 -1.971699 1.054554 33 1 0 -0.339236 1.142253 1.125793 34 1 0 -1.713607 0.407389 1.991319 35 1 0 -0.121919 -2.073101 -1.666778 36 1 0 -1.771692 -2.650141 -1.342317 37 1 0 -0.383911 -3.456952 -0.586859 38 1 0 -1.023684 1.239148 -1.344042 39 1 0 -2.696173 0.032832 -2.559962 40 1 0 -5.980303 -1.242210 0.925351 41 1 0 -5.096380 -0.315540 -3.176619 42 1 0 -3.668895 1.986978 2.322378 43 1 0 3.092719 -1.144837 3.229698 44 1 0 -3.111616 4.364397 -1.055736 45 1 0 5.134356 -1.029624 2.245913 46 1 0 3.113763 -0.061046 -1.418173 47 1 0 7.288231 -0.392733 1.237874 48 1 0 5.287063 0.569988 -2.445723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442171 0.000000 3 F 8.737628 4.679103 0.000000 4 O 4.533150 4.239681 6.295229 0.000000 5 N 4.974300 3.361627 6.046403 2.987794 0.000000 6 N 2.561310 5.339819 8.681857 3.078702 4.873470 7 N 5.886036 4.486232 6.302591 2.864846 1.348983 8 N 7.043026 4.501708 5.882159 4.818036 2.186547 9 N 9.345865 12.844000 15.736078 9.503358 11.244921 10 C 3.802808 2.864263 5.661019 1.407076 2.463486 11 C 2.834883 3.116894 6.350579 2.386866 3.818168 12 C 3.569109 2.875134 6.370107 2.406029 1.450693 13 C 4.988728 2.363828 4.129216 2.416554 2.827087 14 C 3.953789 4.144694 6.365971 2.813275 5.007736 15 C 1.744961 4.161344 7.819476 2.982399 4.307458 16 C 5.222782 1.351730 3.585181 3.725764 3.281059 17 C 6.218334 3.612095 3.610716 2.754337 3.635648 18 C 2.535282 6.258164 9.941560 4.324536 5.692366 19 C 6.533592 2.337205 2.342530 4.862469 4.316914 20 C 7.371676 4.107535 2.352071 4.143970 4.595103 21 C 5.817896 3.383831 5.776715 4.225548 1.341667 22 C 1.715561 6.008571 10.127365 5.048454 5.829378 23 C 7.477984 3.588524 1.340081 4.991896 4.853497 24 C 3.981447 7.639016 11.095899 5.128477 6.695352 25 C 7.008425 4.995437 6.174702 4.080521 2.086557 26 C 4.699592 8.729849 12.400782 6.498556 7.838946 27 C 4.972412 8.053799 11.023713 4.849583 6.784165 28 C 6.074767 10.004470 13.502386 7.427775 8.882456 29 C 6.289999 9.418464 12.244214 6.031506 7.963854 30 C 6.756536 10.312499 13.430413 7.226157 8.936978 31 C 8.190367 11.711318 14.695639 8.464936 10.198359 32 H 2.790134 2.390791 6.065853 3.303988 4.042645 33 H 3.267879 3.868268 7.411054 2.535544 2.078921 34 H 3.213829 2.282063 6.430446 3.349786 2.061124 35 H 4.399281 4.973717 6.907077 2.506108 5.190311 36 H 4.819742 3.961415 5.432089 3.116392 5.134256 37 H 3.893156 4.681996 7.064308 3.834969 5.915763 38 H 5.159754 4.537258 6.322720 0.973340 2.547362 39 H 6.417786 4.489268 4.494907 2.347540 3.911968 40 H 6.950723 2.580404 2.608037 5.832213 4.985437 41 H 8.324238 5.190440 2.589948 4.773595 5.426393 42 H 5.674170 2.964992 5.834482 4.872648 2.128716 43 H 2.451878 6.815034 11.087207 6.080510 6.626863 44 H 7.964837 5.994655 6.592852 4.683907 3.127289 45 H 4.425615 8.703869 12.638380 6.989477 8.070513 46 H 4.903086 7.428870 10.096820 3.919541 6.110526 47 H 6.776335 10.866940 14.499133 8.468340 9.796488 48 H 7.115989 9.895780 12.363337 6.198306 8.278043 6 7 8 9 10 6 N 0.000000 7 N 5.223324 0.000000 8 N 7.047028 2.253963 0.000000 9 N 7.614302 10.952335 13.042358 0.000000 10 C 3.211719 2.969959 4.411954 10.371276 0.000000 11 C 2.487809 4.469219 5.834313 10.045479 1.555658 12 C 3.587205 2.427378 3.601531 10.452303 1.547720 13 C 4.647094 3.294366 4.151161 11.795378 1.531803 14 C 2.991725 5.402337 6.896321 10.060876 2.546505 15 C 1.296019 4.945632 6.474989 8.868800 2.534185 16 C 5.513776 4.081412 4.241302 12.908624 2.561757 17 C 5.450065 3.621557 4.528282 12.158925 2.551083 18 C 1.380559 6.096216 7.849119 6.862713 4.403854 19 C 6.839356 4.972055 4.701274 14.199067 3.854725 20 C 6.787290 4.590261 4.963008 13.509703 3.842210 21 C 6.098107 2.198856 1.322497 12.509038 3.526232 22 C 2.315606 6.491669 7.944630 7.762446 4.759439 23 C 7.360804 5.158998 5.023331 14.444844 4.320942 24 C 2.460237 6.871093 8.786311 5.387833 5.524903 25 C 6.530493 1.322034 1.355441 12.104261 4.072633 26 C 3.739412 8.070184 9.898051 4.831488 6.814050 27 C 2.841117 6.691890 8.788571 4.832753 5.585183 28 C 4.877440 8.961222 10.877830 3.508936 7.919212 29 C 4.225382 7.738327 9.875551 3.509229 6.885949 30 C 5.070408 8.812014 10.866767 2.596027 7.949310 31 C 6.474462 9.970929 12.051386 1.157968 9.279312 32 H 3.328553 4.934301 5.913700 10.940674 2.140958 33 H 3.030027 2.720569 4.205139 9.479826 2.159210 34 H 3.991401 3.302336 3.914607 11.058610 2.200577 35 H 2.749344 5.335469 7.093313 9.268066 2.809204 36 H 4.031407 5.490574 6.787846 11.022028 2.768302 37 H 3.215667 6.408727 7.849093 10.085384 3.494247 38 H 3.796466 2.055610 4.153823 9.735463 1.936653 39 H 5.212298 3.579692 4.911168 11.444991 2.724062 40 H 7.582308 5.775136 5.181991 15.049429 4.715379 41 H 7.523750 5.205715 5.608818 13.909600 4.717770 42 H 6.396992 3.226250 2.154760 13.064594 3.916378 43 H 3.358377 7.321956 8.671619 7.725693 5.769895 44 H 7.264385 2.101878 2.150729 12.353811 4.910843 45 H 4.092044 8.463129 10.132994 5.636015 7.099906 46 H 2.468137 5.924987 8.084021 5.652466 4.800605 47 H 5.842433 9.919098 11.773520 3.488039 8.900930 48 H 4.860776 7.885182 10.085566 3.488000 7.219795 11 12 13 14 15 11 C 0.000000 12 C 2.543357 0.000000 13 C 2.520974 2.530323 0.000000 14 C 1.530741 3.901766 3.061443 0.000000 15 C 1.507428 2.887606 3.860958 2.489517 0.000000 16 C 3.167980 3.064758 1.393535 3.845110 4.493112 17 C 3.547141 3.661697 1.395473 3.582427 4.888015 18 C 3.670707 4.420366 5.879339 4.269396 2.216286 19 C 4.441583 4.372797 2.449544 4.858452 5.828275 20 C 4.721666 4.817158 2.436701 4.643011 6.143913 21 C 4.797870 2.528167 3.431235 6.003491 5.391957 22 C 3.914173 4.502702 6.160749 4.777139 2.434826 23 C 5.056442 5.075001 2.789140 5.164518 6.511817 24 C 4.939290 5.566557 7.018174 5.311159 3.584968 25 C 5.598199 3.473440 4.010546 6.515582 6.179358 26 C 6.158822 6.713274 8.315934 6.567880 4.720211 27 C 5.223289 5.815810 7.021995 5.362759 4.126462 28 C 7.353520 7.851712 9.420780 7.641670 5.971133 29 C 6.586548 7.097134 8.295998 6.629476 5.512120 30 C 7.536126 8.018113 9.411278 7.667376 6.300797 31 C 8.920027 9.355781 10.719764 8.979317 7.721006 32 H 1.095087 2.808331 2.641754 2.159566 2.117341 33 H 2.859177 1.092765 3.455014 4.187542 2.640878 34 H 2.721361 1.089912 2.898047 4.203902 3.029677 35 H 2.159930 4.169757 3.512850 1.090458 2.735978 36 H 2.170100 4.239961 2.692703 1.092364 3.443319 37 H 2.162375 4.697360 4.010983 1.092028 2.722842 38 H 3.227101 2.448657 2.687703 3.764332 3.749642 39 H 3.732435 3.917683 2.133178 3.573431 4.907260 40 H 5.160252 5.044392 3.426045 5.651268 6.478799 41 H 5.602376 5.736817 3.423541 5.338392 6.998252 42 H 4.941604 2.861120 3.751674 6.230609 5.525932 43 H 4.949077 5.360434 7.157264 5.826052 3.494447 44 H 6.457801 4.456506 4.797844 7.242678 7.037483 45 H 6.334085 6.885283 8.583000 6.861991 4.839331 46 H 4.577839 5.205003 6.169833 4.620701 3.725648 47 H 8.291154 8.760799 10.409068 8.610588 6.866555 48 H 7.058058 7.533313 8.546901 6.970079 6.149862 16 17 18 19 20 16 C 0.000000 17 C 2.373149 0.000000 18 C 6.632452 6.767297 0.000000 19 C 1.383851 2.789461 7.989909 0.000000 20 C 2.755935 1.392052 8.106522 2.427893 0.000000 21 C 3.400285 4.187524 6.864919 4.128102 4.807420 22 C 6.649595 7.246290 1.368316 8.004989 8.520118 23 C 2.362460 2.386189 8.616291 1.386714 1.385413 24 C 7.908668 7.745415 1.475049 9.256239 9.116626 25 C 4.532372 4.156499 7.381374 5.129493 4.788961 26 C 9.123883 9.106355 2.508166 10.485521 10.473366 27 C 8.095953 7.514873 2.483978 9.392711 8.887588 28 C 10.319431 10.100372 3.778960 11.672609 11.478902 29 C 9.419247 8.686226 3.763408 10.697718 10.046362 30 C 10.451219 9.912404 4.266711 11.768513 11.285444 31 C 11.805145 11.138069 5.704753 13.107053 12.499833 32 H 2.765524 3.843337 4.315239 3.984508 4.807859 33 H 4.122941 4.471173 3.654387 5.449205 5.722877 34 H 2.942444 4.211131 4.673951 4.230704 5.211150 35 H 4.556085 3.776518 4.068867 5.573073 4.936848 36 H 3.387550 2.955929 5.334716 4.162671 3.802102 37 H 4.578005 4.587755 4.291075 5.535440 5.539169 38 H 3.963664 2.855048 4.915712 5.014214 4.168977 39 H 3.354685 1.083650 6.547041 3.873072 2.148694 40 H 2.153650 3.872078 8.654379 1.082662 3.413140 41 H 3.838962 2.167442 8.869854 3.400262 1.083194 42 H 3.333241 4.695050 7.089108 3.995911 5.206420 43 H 7.564817 8.281249 2.213384 8.911603 9.543417 44 H 5.406658 4.675995 8.122848 5.876084 5.191801 45 H 9.247797 9.498296 2.735480 10.612561 10.839983 46 H 7.326378 6.549069 2.672364 8.578396 7.910975 47 H 11.255943 11.134092 4.655526 12.617965 12.511240 48 H 9.758177 8.769858 4.633540 10.981121 10.095288 21 22 23 24 25 21 C 0.000000 22 C 6.833108 0.000000 23 C 4.757599 8.824198 0.000000 24 C 7.927957 2.536947 9.767572 0.000000 25 C 2.091014 7.699662 5.218893 8.158036 0.000000 26 C 9.012817 3.023626 11.071413 1.401233 9.324496 27 C 8.090955 3.766381 9.712720 1.400755 7.972474 28 C 10.087814 4.405333 12.173968 2.421842 10.197095 29 C 9.270892 4.947878 10.947494 2.421760 8.972734 30 C 10.203630 5.203627 12.117371 2.791807 10.036566 31 C 11.465372 6.617508 13.394450 4.229866 11.154705 32 H 4.770370 4.231111 4.836027 5.697113 5.924974 33 H 3.246449 3.814635 6.102512 4.684976 3.888336 34 H 2.643253 4.438546 5.189495 5.964134 4.134462 35 H 6.320737 4.867921 5.699257 4.860016 6.509948 36 H 5.985905 5.798797 4.305852 6.373688 6.460877 37 H 6.875760 4.679300 5.931946 5.331443 7.535583 38 H 3.771492 5.620896 5.059859 5.619272 3.252254 39 H 4.683404 7.216594 3.372612 7.353959 4.242627 40 H 4.579183 8.521234 2.162886 9.984593 5.826987 41 H 5.645079 9.388031 2.141287 9.781660 5.304653 42 H 1.081180 6.856082 4.882656 8.266437 3.151932 43 H 7.552326 1.079888 9.794463 2.941767 8.485211 44 H 3.135267 8.549804 5.752352 8.770956 1.080467 45 H 9.159330 2.728351 11.316583 2.161779 9.693051 46 H 7.444246 4.029716 8.801337 2.146363 7.209298 47 H 10.963252 5.069725 13.168904 3.406336 11.134811 48 H 9.598870 5.890039 11.099251 3.406529 9.075224 26 27 28 29 30 26 C 0.000000 27 C 2.416444 0.000000 28 C 1.385776 2.791315 0.000000 29 C 2.790612 1.386806 2.428227 0.000000 30 C 2.407499 2.407912 1.400130 1.399116 0.000000 31 C 3.721720 3.722706 2.455584 2.455494 1.438059 32 H 6.805913 6.151186 8.075741 7.530154 8.391206 33 H 5.787135 4.960332 6.885098 6.204282 7.063457 34 H 6.996101 6.429690 8.227614 7.750650 8.559101 35 H 6.179867 4.658632 7.119858 5.841670 6.973990 36 H 7.649392 6.346456 8.706325 7.581500 8.675808 37 H 6.461600 5.535015 7.555021 6.775519 7.690855 38 H 6.958886 5.260526 7.820417 6.349755 7.554633 39 H 8.744847 6.944329 9.630933 8.023744 9.309950 40 H 11.155647 10.227831 12.391117 11.559668 12.575323 41 H 11.162856 9.422443 12.094797 10.502267 11.793935 42 H 9.281471 8.591147 10.436252 9.825896 10.682612 43 H 2.917381 4.303755 4.248030 5.302142 5.277601 44 H 9.944075 8.441343 10.715783 9.332481 10.435213 45 H 1.084560 3.403868 2.134164 3.875042 3.386277 46 H 3.394207 1.083587 3.874818 2.148927 3.394781 47 H 2.149424 3.875389 1.084111 3.408822 2.156546 48 H 3.874788 2.150664 3.408714 1.084206 2.155134 31 32 33 34 35 31 C 0.000000 32 H 9.800439 0.000000 33 H 8.388750 3.331487 0.000000 34 H 9.937588 2.564100 1.782710 0.000000 35 H 8.222587 3.061685 4.264291 4.697656 0.000000 36 H 9.960146 2.503602 4.746130 4.523824 1.777640 37 H 9.003468 2.488702 4.907939 4.832000 1.774798 38 H 8.734671 4.038605 2.564750 3.506059 3.447946 39 H 10.466903 4.296910 4.513397 4.671176 3.443764 40 H 13.940352 4.520229 6.127599 4.697037 6.459890 41 H 12.944279 5.781663 6.577715 6.218791 5.487615 42 H 11.991140 4.678793 3.637582 2.535321 6.706612 43 H 6.619826 5.167512 4.629851 5.200361 5.930518 44 H 11.465106 6.865047 4.777799 5.186220 7.124117 45 H 4.587571 6.826656 5.994325 7.001744 6.635240 46 H 4.601505 5.589976 4.454536 5.928537 3.818351 47 H 2.673771 8.951691 7.781195 9.068680 8.134553 48 H 2.673130 8.066258 6.688681 8.289942 6.070400 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960567 4.799583 0.000000 39 H 3.087987 4.627989 2.393926 0.000000 40 H 4.983672 6.205761 5.989604 4.955668 0.000000 41 H 4.457418 6.227576 4.728875 2.502524 4.297231 42 H 6.207434 6.992221 4.582470 5.348095 4.209744 43 H 6.843374 5.656761 6.599035 8.271538 9.361582 44 H 7.147116 8.296609 3.769584 4.604101 6.602129 45 H 7.949526 6.660915 7.480412 9.248915 11.194852 46 H 5.529633 4.945400 4.337564 5.921811 9.465161 47 H 9.686872 8.460547 8.855352 10.690789 13.299371 48 H 7.836629 7.199414 6.441040 8.002102 11.899652 41 42 43 44 45 41 H 0.000000 42 H 6.130112 0.000000 43 H 10.430244 7.506725 0.000000 44 H 5.508107 4.168253 9.338650 0.000000 45 H 11.600937 9.306071 2.269226 10.391939 0.000000 46 H 8.400200 8.011901 4.772604 7.646649 4.294935 47 H 13.148092 11.264891 4.704822 11.663951 2.461900 48 H 10.446735 10.244599 6.321880 9.320268 4.959186 46 47 48 46 H 0.000000 47 H 4.958910 0.000000 48 H 2.485417 4.301208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893945 0.0617846 0.0598492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9898137478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000002 -0.000007 -0.000005 Rot= 1.000000 -0.000008 -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= 41403675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3492. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 -0.000002881 -0.000002855 -0.000006841 2 9 0.000001579 -0.000001790 -0.000001039 3 9 -0.000003051 0.000000316 -0.000000409 4 8 -0.000002027 0.000000748 -0.000004645 5 7 -0.000003428 -0.000003144 0.000003069 6 7 0.000001920 -0.000000497 0.000001904 7 7 0.000004999 0.000000208 0.000004580 8 7 -0.000000093 0.000001299 0.000002934 9 7 -0.000003027 -0.000002134 0.000000145 10 6 0.000004408 -0.000002460 0.000004181 11 6 -0.000000430 0.000004713 -0.000000536 12 6 -0.000000537 -0.000001365 0.000000023 13 6 -0.000003842 0.000000453 -0.000004418 14 6 0.000000036 -0.000001777 -0.000003303 15 6 0.000003817 -0.000001016 0.000001561 16 6 0.000001717 -0.000000606 0.000005059 17 6 0.000001285 0.000002070 0.000001187 18 6 -0.000004896 0.000000207 -0.000004200 19 6 -0.000002159 -0.000000606 -0.000003356 20 6 -0.000003825 0.000001377 -0.000000518 21 6 0.000006497 -0.000001882 0.000000426 22 6 0.000003334 -0.000005184 0.000001150 23 6 0.000005445 0.000002868 0.000001655 24 6 0.000000841 -0.000000368 -0.000001063 25 6 -0.000006804 -0.000001725 0.000009608 26 6 0.000003875 0.000001153 -0.000002969 27 6 -0.000000470 0.000002071 -0.000004340 28 6 -0.000005333 -0.000002706 0.000000759 29 6 0.000000520 0.000000480 0.000002027 30 6 0.000000988 -0.000001153 -0.000003771 31 6 0.000001555 0.000010971 -0.000001299 32 1 0.000000035 -0.000002435 -0.000000510 33 1 -0.000000388 -0.000001325 0.000002232 34 1 -0.000001103 -0.000003755 0.000001513 35 1 0.000000086 0.000002463 -0.000002462 36 1 -0.000000081 0.000001657 -0.000002858 37 1 -0.000000253 0.000000863 -0.000004715 38 1 0.000000732 0.000002482 0.000002586 39 1 0.000000172 0.000003281 0.000001473 40 1 0.000001283 -0.000001854 0.000001099 41 1 -0.000000176 0.000003741 0.000000515 42 1 -0.000001459 -0.000002079 0.000002747 43 1 0.000001226 -0.000003793 -0.000002035 44 1 -0.000001122 0.000001208 0.000006605 45 1 0.000000865 -0.000002528 -0.000000845 46 1 0.000000643 0.000002154 -0.000000918 47 1 0.000000828 -0.000001384 -0.000000565 48 1 -0.000001301 0.000003640 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010971 RMS 0.000002884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007133 RMS 0.000001357 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.29D-09 DEPred=-3.17D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.97D-04 DXMaxT set to 1.52D-01 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00349 0.00460 0.00540 0.00747 Eigenvalues --- 0.00915 0.01012 0.01317 0.01372 0.01519 Eigenvalues --- 0.01684 0.01739 0.01793 0.02002 0.02080 Eigenvalues --- 0.02092 0.02142 0.02151 0.02163 0.02182 Eigenvalues --- 0.02184 0.02190 0.02199 0.02209 0.02213 Eigenvalues --- 0.02233 0.02244 0.02260 0.02273 0.02282 Eigenvalues --- 0.02327 0.02414 0.02497 0.02550 0.02714 Eigenvalues --- 0.02809 0.03994 0.04863 0.04976 0.05216 Eigenvalues --- 0.05562 0.05651 0.05720 0.05822 0.06922 Eigenvalues --- 0.07392 0.07912 0.08429 0.09252 0.12471 Eigenvalues --- 0.14727 0.15785 0.15945 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16022 0.16048 0.16126 0.16464 0.17103 Eigenvalues --- 0.17334 0.19375 0.20364 0.21982 0.22333 Eigenvalues --- 0.22680 0.23327 0.23519 0.23977 0.24086 Eigenvalues --- 0.24256 0.24448 0.24839 0.24915 0.25015 Eigenvalues --- 0.25092 0.25330 0.25799 0.26003 0.27007 Eigenvalues --- 0.28286 0.29298 0.29440 0.30409 0.30963 Eigenvalues --- 0.31616 0.33045 0.33738 0.34057 0.34499 Eigenvalues --- 0.34559 0.34592 0.34647 0.34886 0.35256 Eigenvalues --- 0.35436 0.35479 0.35507 0.35558 0.35611 Eigenvalues --- 0.35685 0.35888 0.35895 0.36123 0.36366 Eigenvalues --- 0.37406 0.39532 0.39816 0.41892 0.42574 Eigenvalues --- 0.43032 0.43734 0.45229 0.45819 0.46661 Eigenvalues --- 0.46765 0.47182 0.47232 0.47530 0.47597 Eigenvalues --- 0.48031 0.49315 0.49840 0.50842 0.52788 Eigenvalues --- 0.53084 0.53926 0.56275 0.56676 0.61849 Eigenvalues --- 0.63381 0.65466 1.30051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.60612167D-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: 2.07506 -1.07506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029887 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29750 -0.00000 0.00003 -0.00001 0.00002 3.29752 R2 3.24194 0.00000 -0.00001 0.00000 -0.00001 3.24193 R3 2.55440 -0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00001 0.00000 -0.00001 2.65898 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83934 R7 2.54921 -0.00000 -0.00001 0.00000 -0.00001 2.54920 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74142 R9 2.53538 -0.00000 0.00000 -0.00000 -0.00000 2.53538 R10 2.44912 -0.00000 -0.00001 0.00000 -0.00001 2.44911 R11 2.60888 -0.00000 0.00002 -0.00001 0.00001 2.60889 R12 2.49828 0.00000 -0.00001 0.00001 -0.00001 2.49828 R13 2.49916 -0.00000 -0.00001 0.00000 -0.00001 2.49915 R14 2.56141 -0.00001 0.00001 -0.00001 0.00001 2.56142 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93977 -0.00000 0.00000 0.00000 0.00001 2.93977 R17 2.92477 -0.00000 -0.00001 -0.00000 -0.00001 2.92475 R18 2.89469 0.00000 -0.00000 -0.00000 -0.00000 2.89468 R19 2.89268 0.00000 -0.00000 0.00000 -0.00000 2.89268 R20 2.84863 0.00000 -0.00001 0.00000 -0.00000 2.84862 R21 2.06941 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00002 0.00000 -0.00001 2.63339 R25 2.63706 -0.00000 0.00001 -0.00000 0.00001 2.63707 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 0.00000 2.06364 R29 2.61510 0.00000 0.00001 -0.00000 0.00001 2.61511 R30 2.63060 0.00000 -0.00001 0.00000 -0.00001 2.63059 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58574 0.00000 -0.00001 0.00000 -0.00000 2.58574 R33 2.78744 0.00000 -0.00000 0.00000 -0.00000 2.78744 R34 2.62051 -0.00000 -0.00001 0.00000 -0.00001 2.62050 R35 2.04593 0.00000 -0.00000 0.00000 -0.00000 2.04593 R36 2.61805 -0.00000 0.00001 -0.00000 0.00001 2.61806 R37 2.04694 0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 -0.00001 0.00000 -0.00000 2.64795 R41 2.64704 0.00000 -0.00000 0.00000 0.00000 2.64704 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61874 -0.00000 0.00000 -0.00000 -0.00000 2.61874 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64586 0.00000 -0.00001 0.00000 -0.00000 2.64586 R48 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64395 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 R51 2.71754 0.00000 0.00001 -0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00001 0.00000 -0.00000 1.56083 A2 1.87611 0.00000 0.00001 -0.00000 0.00000 1.87612 A3 2.09763 0.00000 -0.00001 0.00001 -0.00000 2.09762 A4 1.91314 -0.00000 0.00001 -0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00002 0.00000 0.00002 2.26389 A6 1.95049 0.00000 0.00001 -0.00000 0.00001 1.95050 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79187 -0.00000 -0.00000 -0.00001 -0.00001 1.79186 A9 1.87162 -0.00000 -0.00000 0.00001 0.00001 1.87163 A10 1.90136 0.00000 0.00001 0.00001 0.00002 1.90137 A11 1.92953 -0.00000 0.00002 -0.00002 0.00000 1.92953 A12 1.92123 -0.00000 -0.00002 0.00001 -0.00001 1.92122 A13 1.91067 0.00000 -0.00001 0.00001 -0.00001 1.91067 A14 1.92862 -0.00000 0.00000 -0.00002 -0.00001 1.92861 A15 1.94062 -0.00000 -0.00000 -0.00000 -0.00000 1.94062 A16 1.94851 0.00000 -0.00001 0.00001 0.00001 1.94851 A17 1.85777 0.00000 -0.00000 0.00000 0.00000 1.85777 A18 1.92073 -0.00000 0.00001 -0.00000 0.00000 1.92074 A19 1.91184 0.00000 -0.00000 -0.00000 -0.00001 1.91183 A20 1.88220 -0.00000 0.00000 -0.00001 -0.00000 1.88220 A21 1.92769 0.00000 0.00001 -0.00001 0.00000 1.92769 A22 1.89942 -0.00000 0.00001 -0.00000 0.00000 1.89943 A23 1.87786 0.00000 -0.00001 0.00001 -0.00001 1.87785 A24 1.89346 0.00000 0.00001 0.00001 0.00002 1.89348 A25 1.95329 -0.00000 -0.00001 -0.00000 -0.00001 1.95327 A26 1.91152 0.00000 -0.00000 0.00000 -0.00000 1.91152 A27 2.13259 -0.00001 0.00001 -0.00000 0.00001 2.13259 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03537 0.00000 -0.00001 0.00001 -0.00000 2.03536 A30 1.91707 -0.00000 0.00001 -0.00000 0.00001 1.91707 A31 1.92914 -0.00000 0.00000 -0.00000 0.00000 1.92914 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90331 0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 1.98873 0.00000 -0.00001 0.00000 -0.00001 1.98872 A37 2.11403 -0.00000 -0.00001 -0.00001 -0.00001 2.11401 A38 2.18043 0.00000 0.00002 0.00000 0.00002 2.18045 A39 2.07455 -0.00000 -0.00000 0.00000 0.00000 2.07455 A40 2.04860 0.00000 -0.00001 0.00000 -0.00001 2.04859 A41 2.16000 -0.00000 0.00001 -0.00001 0.00000 2.16001 A42 2.12734 -0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 A44 2.09297 0.00000 -0.00001 0.00000 -0.00000 2.09297 A45 2.00337 0.00000 -0.00002 0.00000 -0.00001 2.00335 A46 2.07597 -0.00000 -0.00001 -0.00000 -0.00001 2.07596 A47 2.20382 -0.00000 0.00002 -0.00000 0.00002 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11485 -0.00000 -0.00000 -0.00001 -0.00001 2.11484 A50 2.12607 0.00000 0.00000 0.00001 0.00001 2.12608 A51 2.06711 -0.00000 0.00001 -0.00000 0.00000 2.06711 A52 2.12485 0.00000 0.00000 -0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00001 0.00001 -0.00000 2.09122 A54 1.92532 0.00000 -0.00000 0.00001 0.00000 1.92533 A55 2.13951 0.00000 -0.00001 0.00000 -0.00001 2.13950 A56 2.21833 -0.00000 0.00002 -0.00001 0.00000 2.21834 A57 1.92133 -0.00000 0.00002 -0.00001 0.00001 1.92134 A58 2.10998 0.00000 -0.00002 0.00000 -0.00002 2.10996 A59 2.25183 0.00000 0.00000 0.00000 0.00001 2.25184 A60 2.06676 -0.00000 0.00001 -0.00000 0.00001 2.06676 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00001 2.08214 A62 2.13428 0.00000 -0.00001 0.00001 -0.00000 2.13428 A63 2.11825 -0.00000 0.00001 -0.00000 0.00000 2.11825 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.08000 0.00000 -0.00001 0.00000 -0.00001 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00001 0.00000 0.00001 2.12470 A68 2.15727 -0.00000 -0.00001 -0.00000 -0.00001 2.15726 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09966 0.00000 0.00001 0.00000 0.00001 2.09967 A71 2.07721 -0.00000 -0.00001 -0.00000 -0.00001 2.07720 A72 2.10543 -0.00000 0.00001 -0.00000 0.00001 2.10543 A73 2.07652 0.00000 -0.00001 0.00001 -0.00000 2.07652 A74 2.10124 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A75 2.08698 0.00000 0.00000 -0.00000 0.00000 2.08699 A76 2.10288 -0.00000 -0.00000 -0.00000 -0.00001 2.10287 A77 2.09330 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08756 0.00000 -0.00000 0.00000 -0.00000 2.08756 A79 2.10326 -0.00000 0.00001 -0.00001 0.00000 2.10327 A80 2.09236 0.00000 -0.00001 0.00000 -0.00000 2.09236 A81 2.10014 -0.00000 -0.00000 0.00000 -0.00000 2.10013 A82 2.09097 0.00000 -0.00000 0.00000 0.00000 2.09097 A83 2.09207 -0.00000 0.00000 -0.00000 0.00000 2.09207 A84 3.14149 -0.00000 -0.00002 0.00001 -0.00001 3.14148 A85 3.14144 0.00001 -0.00017 0.00048 0.00031 3.14175 D1 0.00626 -0.00000 0.00002 -0.00003 -0.00001 0.00626 D2 -3.13741 -0.00000 0.00001 -0.00003 -0.00002 -3.13743 D3 -0.00626 0.00000 -0.00002 0.00004 0.00002 -0.00624 D4 3.12633 0.00000 0.00005 0.00001 0.00005 3.12638 D5 -2.89709 0.00000 0.00004 0.00001 0.00005 -2.89704 D6 -0.81824 0.00000 0.00002 0.00004 0.00005 -0.81819 D7 1.30424 -0.00000 0.00004 0.00001 0.00005 1.30429 D8 3.02889 -0.00000 0.00017 -0.00004 0.00013 3.02901 D9 0.01428 -0.00000 0.00005 -0.00006 -0.00001 0.01427 D10 -1.02028 -0.00000 0.00004 -0.00002 0.00002 -1.02026 D11 1.05653 -0.00000 0.00006 -0.00002 0.00004 1.05658 D12 3.12629 0.00000 0.00005 -0.00001 0.00004 3.12633 D13 1.96561 -0.00000 0.00018 0.00000 0.00019 1.96580 D14 -2.24076 0.00000 0.00021 0.00000 0.00021 -2.24055 D15 -0.17100 0.00000 0.00020 0.00001 0.00021 -0.17079 D16 -0.02013 0.00000 -0.00004 0.00004 0.00000 -0.02013 D17 3.12830 0.00000 -0.00004 0.00002 -0.00002 3.12829 D18 -3.01893 0.00000 -0.00018 0.00002 -0.00015 -3.01908 D19 0.12950 -0.00000 -0.00017 -0.00000 -0.00017 0.12933 D20 -0.00434 -0.00000 -0.00001 0.00001 -0.00001 -0.00435 D21 3.13942 0.00000 -0.00000 0.00001 0.00001 3.13943 D22 -0.00070 0.00000 -0.00000 0.00002 0.00002 -0.00068 D23 -3.13472 0.00000 -0.00003 0.00000 -0.00002 -3.13475 D24 -0.00423 0.00000 -0.00004 0.00006 0.00002 -0.00421 D25 3.13211 0.00000 -0.00000 0.00001 0.00001 3.13211 D26 0.01618 -0.00000 0.00001 -0.00001 0.00001 0.01619 D27 -3.13263 0.00000 0.00001 0.00002 0.00003 -3.13260 D28 -0.00732 -0.00000 0.00002 -0.00004 -0.00002 -0.00734 D29 3.13964 0.00000 -0.00002 0.00002 -0.00001 3.13963 D30 -0.92504 0.00000 -0.00005 0.00004 -0.00000 -0.92504 D31 1.22739 0.00000 -0.00004 0.00005 0.00001 1.22740 D32 -3.00612 0.00000 -0.00004 0.00005 0.00001 -3.00612 D33 -2.99105 -0.00000 -0.00005 0.00002 -0.00002 -2.99108 D34 -0.83862 -0.00000 -0.00004 0.00003 -0.00001 -0.83864 D35 1.21105 -0.00000 -0.00004 0.00003 -0.00002 1.21104 D36 1.16889 0.00000 -0.00003 0.00003 0.00000 1.16889 D37 -2.96186 0.00000 -0.00002 0.00003 0.00001 -2.96185 D38 -0.91219 0.00000 -0.00002 0.00003 0.00001 -0.91218 D39 1.29125 -0.00000 0.00001 -0.00003 -0.00001 1.29124 D40 -0.78918 -0.00000 -0.00001 -0.00002 -0.00003 -0.78921 D41 -2.90018 -0.00000 -0.00000 -0.00003 -0.00003 -2.90021 D42 -2.94431 0.00000 0.00000 -0.00000 0.00000 -2.94431 D43 1.25845 0.00000 -0.00002 0.00000 -0.00001 1.25844 D44 -0.85255 0.00000 -0.00001 -0.00001 -0.00002 -0.85257 D45 -0.83178 0.00000 -0.00002 0.00001 -0.00002 -0.83180 D46 -2.91221 -0.00000 -0.00005 0.00001 -0.00003 -2.91225 D47 1.25997 -0.00000 -0.00004 0.00000 -0.00004 1.25993 D48 -3.04121 0.00000 -0.00001 0.00002 0.00000 -3.04121 D49 0.10211 -0.00000 -0.00000 0.00000 0.00000 0.10211 D50 1.18388 -0.00000 -0.00002 0.00001 -0.00000 1.18388 D51 -1.95598 -0.00000 -0.00000 -0.00000 -0.00000 -1.95598 D52 -0.93490 0.00000 0.00002 -0.00000 0.00002 -0.93489 D53 2.20842 0.00000 0.00003 -0.00001 0.00002 2.20844 D54 1.10690 0.00000 -0.00004 0.00001 -0.00003 1.10687 D55 -0.99406 0.00000 -0.00004 0.00001 -0.00003 -0.99409 D56 -3.08683 0.00000 -0.00004 0.00001 -0.00003 -3.08686 D57 -1.06134 -0.00000 -0.00004 -0.00000 -0.00004 -1.06138 D58 3.12088 -0.00000 -0.00004 -0.00000 -0.00004 3.12084 D59 1.02811 -0.00000 -0.00004 -0.00000 -0.00004 1.02807 D60 -3.12781 0.00000 -0.00004 0.00001 -0.00003 -3.12784 D61 1.05441 0.00000 -0.00005 0.00001 -0.00003 1.05437 D62 -1.03836 0.00000 -0.00005 0.00001 -0.00003 -1.03839 D63 1.86195 0.00000 -0.00002 0.00002 -0.00000 1.86195 D64 -1.28196 0.00000 -0.00003 0.00001 -0.00002 -1.28198 D65 -2.25756 0.00000 -0.00002 0.00002 0.00000 -2.25756 D66 0.88171 -0.00000 -0.00003 0.00002 -0.00001 0.88170 D67 -0.17295 0.00000 -0.00001 0.00001 -0.00000 -0.17295 D68 2.96633 -0.00000 -0.00002 0.00001 -0.00002 2.96631 D69 0.00787 -0.00000 -0.00000 -0.00001 -0.00001 0.00786 D70 3.14082 0.00000 -0.00000 0.00000 0.00000 3.14082 D71 -3.13538 0.00000 -0.00001 0.00000 -0.00001 -3.13539 D72 -0.00243 0.00000 -0.00001 0.00002 0.00000 -0.00243 D73 3.14004 0.00000 -0.00001 0.00000 -0.00000 3.14004 D74 0.00735 -0.00000 -0.00001 0.00000 -0.00001 0.00735 D75 0.00009 -0.00000 0.00001 -0.00001 -0.00000 0.00009 D76 -3.13260 -0.00000 0.00000 -0.00001 -0.00001 -3.13261 D77 3.13610 -0.00000 0.00001 -0.00000 0.00001 3.13612 D78 -0.00377 -0.00000 0.00001 -0.00000 0.00001 -0.00376 D79 0.00304 -0.00000 0.00001 -0.00001 -0.00000 0.00304 D80 -3.13683 -0.00000 0.00001 -0.00001 -0.00000 -3.13684 D81 0.00146 0.00000 0.00001 -0.00000 0.00001 0.00146 D82 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D83 3.13400 0.00000 0.00001 0.00000 0.00001 3.13400 D84 -0.00723 0.00000 -0.00000 0.00000 0.00000 -0.00723 D85 0.00536 -0.00000 0.00002 -0.00004 -0.00003 0.00533 D86 -3.12628 -0.00000 -0.00006 -0.00001 -0.00007 -3.12635 D87 3.13874 -0.00000 0.00005 -0.00002 0.00002 3.13876 D88 0.00709 0.00000 -0.00003 0.00001 -0.00002 0.00708 D89 -2.95495 -0.00000 -0.00044 -0.00005 -0.00050 -2.95544 D90 0.18676 -0.00000 -0.00043 -0.00006 -0.00049 0.18627 D91 0.19517 -0.00000 -0.00047 -0.00007 -0.00055 0.19462 D92 -2.94631 -0.00000 -0.00046 -0.00009 -0.00055 -2.94685 D93 3.14094 -0.00000 0.00001 -0.00001 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00238 -0.00000 0.00001 -0.00001 0.00000 -0.00238 D96 3.13853 0.00000 0.00000 0.00000 0.00001 3.13854 D97 3.14009 0.00000 -0.00001 0.00001 0.00000 3.14009 D98 -0.00082 0.00000 -0.00001 0.00001 -0.00001 -0.00082 D99 -0.00186 0.00000 -0.00001 0.00001 0.00000 -0.00186 D100 3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14041 D101 -3.13324 -0.00000 -0.00001 -0.00001 -0.00002 -3.13326 D102 0.02169 -0.00000 -0.00004 -0.00001 -0.00005 0.02164 D103 0.00824 -0.00000 -0.00003 0.00000 -0.00002 0.00821 D104 -3.12002 -0.00000 -0.00006 0.00000 -0.00005 -3.12007 D105 3.13493 0.00000 0.00001 0.00001 0.00002 3.13495 D106 -0.00390 0.00000 0.00001 0.00001 0.00002 -0.00389 D107 -0.00655 0.00000 0.00002 -0.00000 0.00002 -0.00653 D108 3.13780 -0.00000 0.00002 -0.00000 0.00002 3.13782 D109 -0.00447 0.00000 0.00001 0.00001 0.00002 -0.00445 D110 -3.13937 -0.00000 -0.00000 -0.00000 -0.00001 -3.13938 D111 3.12396 0.00000 0.00004 0.00001 0.00005 3.12401 D112 -0.01094 -0.00000 0.00003 -0.00000 0.00002 -0.01092 D113 0.00113 -0.00000 -0.00000 -0.00001 -0.00001 0.00112 D114 -3.13881 0.00000 -0.00001 0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 -0.00000 -0.00000 -0.00001 3.13991 D116 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 D117 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00108 D118 -3.13945 -0.00000 -0.00000 -0.00002 -0.00002 -3.13948 D119 3.13387 -0.00000 0.00002 -0.00000 0.00002 3.13389 D120 -0.00451 -0.00000 0.00001 -0.00001 -0.00000 -0.00452 D121 0.00273 0.00000 -0.00001 0.00001 0.00000 0.00273 D122 3.14111 0.00000 -0.00000 0.00002 0.00002 3.14113 D123 -3.14050 0.00000 -0.00001 0.00000 -0.00000 -3.14050 D124 -0.00212 0.00000 0.00000 0.00001 0.00001 -0.00210 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001916 0.000006 NO RMS Displacement 0.000299 0.000004 NO Predicted change in Energy=-2.570694D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755243 -1.554102 2.612724 2 9 0 -3.554235 -0.918636 1.742559 3 9 0 -6.940426 -0.985480 -1.485950 4 8 0 -0.784072 0.303386 -1.225229 5 7 0 -2.199613 2.004271 0.782297 6 7 0 1.568164 -1.038732 0.239149 7 7 0 -1.991545 2.741506 -0.328080 8 7 0 -3.824393 3.467408 0.764667 9 7 0 8.693743 0.786433 -1.728679 10 6 0 -1.506147 -0.181034 -0.118975 11 6 0 -0.868120 -1.540003 0.288710 12 6 0 -1.384240 0.833227 1.043708 13 6 0 -2.976496 -0.398001 -0.489666 14 6 0 -0.782411 -2.491845 -0.907039 15 6 0 0.497511 -1.352247 0.898736 16 6 0 -3.934403 -0.761335 0.454962 17 6 0 -3.421536 -0.241034 -1.802928 18 6 0 2.667424 -0.934086 1.067786 19 6 0 -5.270302 -0.964716 0.156520 20 6 0 -4.753781 -0.436299 -2.156193 21 6 0 -3.301395 2.439626 1.412068 22 6 0 2.413741 -1.175778 2.390479 23 6 0 -5.653296 -0.794825 -1.165378 24 6 0 3.972021 -0.574255 0.481004 25 6 0 -2.989576 3.607840 -0.293910 26 6 0 5.156509 -0.667586 1.223789 27 6 0 4.031414 -0.129550 -0.845958 28 6 0 6.373341 -0.316433 0.661308 29 6 0 5.243920 0.222601 -1.419584 30 6 0 6.418317 0.130948 -0.664659 31 6 0 7.678738 0.494146 -1.254104 32 1 0 -1.521181 -1.971728 1.054441 33 1 0 -0.339299 1.142232 1.125879 34 1 0 -1.713685 0.407278 1.991307 35 1 0 -0.121936 -2.072967 -1.666915 36 1 0 -1.771678 -2.650083 -1.342438 37 1 0 -0.383846 -3.456875 -0.587053 38 1 0 -1.023707 1.239261 -1.343978 39 1 0 -2.696204 0.032959 -2.559975 40 1 0 -5.980286 -1.242332 0.925290 41 1 0 -5.096400 -0.315447 -3.176642 42 1 0 -3.668856 1.986955 2.322569 43 1 0 3.092689 -1.145011 3.229670 44 1 0 -3.111627 4.364556 -1.055416 45 1 0 5.134243 -1.028611 2.246255 46 1 0 3.113922 -0.061974 -1.418498 47 1 0 7.288115 -0.391810 1.238199 48 1 0 5.287234 0.568999 -2.446052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442139 0.000000 3 F 8.737607 4.679106 0.000000 4 O 4.533171 4.239683 6.295224 0.000000 5 N 4.974299 3.361620 6.046392 2.987797 0.000000 6 N 2.561310 5.339816 8.681873 3.078749 4.873502 7 N 5.886036 4.486222 6.302580 2.864838 1.348980 8 N 7.043006 4.501848 5.882444 4.818120 2.186547 9 N 9.345891 12.844054 15.736131 9.503461 11.245148 10 C 3.802812 2.864268 5.661020 1.407073 2.463482 11 C 2.834880 3.116887 6.350576 2.386872 3.818164 12 C 3.569108 2.875116 6.370092 2.406036 1.450694 13 C 4.988714 2.363826 4.129220 2.416551 2.827074 14 C 3.953793 4.144680 6.365959 2.813283 5.007732 15 C 1.744972 4.161334 7.819473 2.982415 4.307465 16 C 5.222758 1.351732 3.585185 3.725757 3.281039 17 C 6.218329 3.612096 3.610715 2.754333 3.635640 18 C 2.535289 6.258162 9.941579 4.324590 5.692407 19 C 6.533568 2.337206 2.342531 4.862466 4.316898 20 C 7.371661 4.107533 2.352072 4.143961 4.595092 21 C 5.817881 3.383943 5.776885 4.225609 1.341666 22 C 1.715558 6.008548 10.127357 5.048493 5.829408 23 C 7.477963 3.588522 1.340082 4.991893 4.853483 24 C 3.981456 7.639021 11.095923 5.128538 6.695420 25 C 7.008411 4.995501 6.174849 4.080566 2.086551 26 C 4.699595 8.729788 12.400789 6.498536 7.838767 27 C 4.972437 8.053890 11.023769 4.849761 6.784549 28 C 6.074774 10.004425 13.502398 7.427770 8.882334 29 C 6.290025 9.418550 12.244270 6.031665 7.964221 30 C 6.756556 10.312522 13.430448 7.226229 8.937099 31 C 8.190389 11.711346 14.695680 8.465009 10.198492 32 H 2.790119 2.390778 6.065847 3.303993 4.042636 33 H 3.267866 3.868240 7.411051 2.535586 2.078925 34 H 3.213841 2.282005 6.430390 3.349788 2.061121 35 H 4.399316 4.973698 6.907039 2.506105 5.190303 36 H 4.819732 3.961392 5.432077 3.116422 5.134261 37 H 3.893154 4.681999 7.064315 3.834972 5.915762 38 H 5.159751 4.537268 6.322752 0.973339 2.547359 39 H 6.417793 4.489271 4.494904 2.347537 3.911963 40 H 6.950682 2.580394 2.608049 5.832205 4.985415 41 H 8.324227 5.190439 2.589945 4.773588 5.426385 42 H 5.674145 2.965132 5.834669 4.872705 2.128711 43 H 2.451863 6.815008 11.087196 6.080564 6.626921 44 H 7.964825 5.994721 6.593023 4.683957 3.127284 45 H 4.425617 8.703761 12.638388 6.989411 8.070130 46 H 4.903118 7.429028 10.096897 3.919846 6.111180 47 H 6.776331 10.866852 14.499131 8.468292 9.796226 48 H 7.116019 9.895913 12.363409 6.198525 8.278595 6 7 8 9 10 6 N 0.000000 7 N 5.223359 0.000000 8 N 7.047066 2.253966 0.000000 9 N 7.614292 10.952596 13.042551 0.000000 10 C 3.211742 2.969945 4.412053 10.371350 0.000000 11 C 2.487812 4.469209 5.834402 10.045466 1.555661 12 C 3.587232 2.427375 3.601544 10.452467 1.547714 13 C 4.647111 3.294350 4.151345 11.795445 1.531800 14 C 2.991736 5.402329 6.896445 10.060799 2.546505 15 C 1.296011 4.945633 6.475021 8.868792 2.534190 16 C 5.513781 4.081390 4.241495 12.908678 2.561754 17 C 5.450093 3.621546 4.528508 12.158996 2.551081 18 C 1.380566 6.096261 7.849122 6.862720 4.403882 19 C 6.839366 4.972039 4.701513 14.199122 3.854727 20 C 6.787310 4.590249 4.963276 13.509765 3.842205 21 C 6.098141 2.198853 1.322494 12.509224 3.526310 22 C 2.315600 6.491704 7.944606 7.762484 4.759453 23 C 7.360820 5.158985 5.023603 14.444903 4.320943 24 C 2.460236 6.871172 8.786329 5.387841 5.524936 25 C 6.530526 1.322032 1.355443 12.104496 4.072680 26 C 3.739449 8.069999 9.897756 4.831486 6.814010 27 C 2.841068 6.692323 8.788966 4.832756 5.585314 28 C 4.877465 8.961094 10.877588 3.508933 7.919186 29 C 4.225344 7.738747 9.875931 3.509235 6.886066 30 C 5.070404 8.812155 10.866833 2.596028 7.949354 31 C 6.474460 9.971084 12.051462 1.157967 9.279359 32 H 3.328549 4.934287 5.913794 10.940652 2.140962 33 H 3.030068 2.720586 4.205091 9.480029 2.159219 34 H 3.991433 3.302330 3.914605 11.058780 2.200562 35 H 2.749392 5.335453 7.093415 9.268019 2.809194 36 H 4.031428 5.490582 6.788021 11.021972 2.768316 37 H 3.215645 6.408719 7.849217 10.085217 3.494251 38 H 3.796491 2.055601 4.153897 9.735599 1.936651 39 H 5.212337 3.579683 4.911364 11.445072 2.724062 40 H 7.582305 5.775116 5.182213 15.049471 4.715375 41 H 7.523775 5.205707 5.609091 13.909665 4.717765 42 H 6.397015 3.226246 2.154760 13.064751 3.916455 43 H 3.358376 7.322024 8.671601 7.725769 5.769919 44 H 7.264425 2.101879 2.150724 12.354069 4.910894 45 H 4.092126 8.462732 10.132445 5.636002 7.099823 46 H 2.468038 5.925732 8.084736 5.652469 4.800830 47 H 5.842469 9.918819 11.773089 3.488038 8.900864 48 H 4.860718 7.885824 10.086191 3.488008 7.219963 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520969 2.530304 0.000000 14 C 1.530740 3.901758 3.061437 0.000000 15 C 1.507425 2.887611 3.860955 2.489519 0.000000 16 C 3.167974 3.064732 1.393529 3.845097 4.493103 17 C 3.547140 3.661687 1.395477 3.582423 4.888017 18 C 3.670717 4.420402 5.879360 4.269415 2.216294 19 C 4.441580 4.372777 2.449545 4.858441 5.828270 20 C 4.721660 4.817143 2.436702 4.642999 6.143909 21 C 4.797937 2.528179 3.431367 6.003578 5.391985 22 C 3.914167 4.502727 6.160749 4.777138 2.434826 23 C 5.056439 5.074983 2.789142 5.164508 6.511813 24 C 4.939293 5.566612 7.018202 5.311162 3.584967 25 C 5.598241 3.473442 4.010642 6.515647 6.179372 26 C 6.158867 6.713141 8.315911 6.568037 4.720242 27 C 5.223244 5.816105 7.022094 5.362562 4.126428 28 C 7.353551 7.851625 9.420767 7.641788 5.971153 29 C 6.586507 7.097406 8.296091 6.629297 5.512091 30 C 7.536123 8.018205 9.411319 7.667351 6.300795 31 C 8.920023 9.355880 10.719809 8.979289 7.721004 32 H 1.095089 2.808316 2.641747 2.159562 2.117337 33 H 2.859176 1.092766 3.455012 4.187556 2.640885 34 H 2.721345 1.089913 2.897998 4.203879 3.029691 35 H 2.159933 4.169754 3.512825 1.090458 2.736004 36 H 2.170101 4.239959 2.692709 1.092365 3.443321 37 H 2.162379 4.697355 4.010988 1.092029 2.722833 38 H 3.227102 2.448651 2.687724 3.764345 3.749638 39 H 3.732440 3.917680 2.133183 3.573435 4.907269 40 H 5.160240 5.044364 3.426040 5.651249 6.478784 41 H 5.602370 5.736805 3.423543 5.338381 6.998250 42 H 4.941673 2.861126 3.751806 6.230697 5.525956 43 H 4.949068 5.360480 7.157269 5.826038 3.494446 44 H 6.457849 4.456509 4.797946 7.242755 7.037501 45 H 6.334183 6.884997 8.582950 6.862296 4.839404 46 H 4.577749 5.205507 6.169994 4.620311 3.725585 47 H 8.291203 8.760609 10.409024 8.610783 6.866584 48 H 7.057988 7.533712 8.547033 6.969786 6.149816 16 17 18 19 20 16 C 0.000000 17 C 2.373145 0.000000 18 C 6.632459 6.767330 0.000000 19 C 1.383856 2.789460 7.989921 0.000000 20 C 2.755931 1.392049 8.106547 2.427891 0.000000 21 C 3.400426 4.187669 6.864930 4.128261 4.807582 22 C 6.649581 7.246301 1.368315 8.004976 8.520119 23 C 2.362460 2.386191 8.616310 1.386709 1.385417 24 C 7.908680 7.745455 1.475048 9.256257 9.116658 25 C 4.532460 4.156628 7.381392 5.129607 4.789110 26 C 9.123846 9.106362 2.508168 10.485501 10.473376 27 C 8.096035 7.514964 2.483981 9.392783 8.887657 28 C 10.319405 10.100385 3.778961 11.672597 11.478917 29 C 9.419324 8.686313 3.763412 10.697789 10.046430 30 C 10.451246 9.912454 4.266716 11.768544 11.285487 31 C 11.805177 11.138123 5.704760 13.107089 12.499880 32 H 2.765515 3.843334 4.315239 3.984501 4.807849 33 H 4.122920 4.471188 3.654429 5.449191 5.722884 34 H 2.942380 4.211091 4.673998 4.230643 5.211099 35 H 4.556057 3.776485 4.068927 5.573043 4.936807 36 H 3.387536 2.955943 5.334740 4.162656 3.802101 37 H 4.578012 4.587760 4.291061 5.535450 5.539170 38 H 3.963675 2.855082 4.915739 5.014237 4.169010 39 H 3.354682 1.083650 6.547086 3.873071 2.148689 40 H 2.153648 3.872076 8.654375 1.082661 3.413142 41 H 3.838959 2.167440 8.869884 3.400259 1.083194 42 H 3.333402 4.695193 7.089104 3.996094 5.206585 43 H 7.564803 8.281265 2.213387 8.911587 9.543421 44 H 5.406751 4.676139 8.122870 5.876207 5.191973 45 H 9.247731 9.498291 2.735493 10.612523 10.839991 46 H 7.326517 6.549203 2.672367 8.578510 7.911072 47 H 11.255884 11.134083 4.655523 12.617927 12.511240 48 H 9.758293 8.769974 4.633544 10.981222 10.095377 21 22 23 24 25 21 C 0.000000 22 C 6.833097 0.000000 23 C 4.757766 8.824190 0.000000 24 C 7.927985 2.536959 9.767597 0.000000 25 C 2.091008 7.699661 5.219034 8.158078 0.000000 26 C 9.012567 3.023607 11.071413 1.401232 9.324236 27 C 8.091318 3.766428 9.712787 1.400756 7.972900 28 C 10.087618 4.405331 12.173974 2.421843 10.196890 29 C 9.271238 4.947925 10.947561 2.421764 8.973150 30 C 10.203705 5.203656 12.117410 2.791813 10.036667 31 C 11.465456 6.617539 13.394493 4.229874 11.154818 32 H 4.770441 4.231092 4.836019 5.697107 5.925016 33 H 3.246405 3.814658 6.102509 4.685048 3.888314 34 H 2.643252 4.438586 5.189436 5.964199 4.134454 35 H 6.320806 4.867962 5.699222 4.860059 6.509997 36 H 5.986023 5.798791 4.305844 6.373702 6.460982 37 H 6.875849 4.679273 5.931954 5.331400 7.535645 38 H 3.771541 5.620911 5.059891 5.619315 3.252298 39 H 4.683527 7.216619 3.372613 7.354012 4.242746 40 H 4.579325 8.521203 2.162887 9.984595 5.827089 41 H 5.645239 9.388036 2.141289 9.781698 5.304812 42 H 1.081180 6.856054 4.882835 8.266447 3.151928 43 H 7.552325 1.079888 9.794454 2.941795 8.485231 44 H 3.135259 8.549806 5.752511 8.771004 1.080467 45 H 9.158850 2.728295 11.316576 2.161784 9.692551 46 H 7.444891 4.029779 8.801435 2.146362 7.210056 47 H 10.962891 5.069702 13.168892 3.406334 11.134427 48 H 9.599421 5.890097 11.099340 3.406533 9.075894 26 27 28 29 30 26 C 0.000000 27 C 2.416438 0.000000 28 C 1.385776 2.791308 0.000000 29 C 2.790609 1.386805 2.428223 0.000000 30 C 2.407499 2.407911 1.400129 1.399115 0.000000 31 C 3.721722 3.722708 2.455586 2.455496 1.438061 32 H 6.805954 6.151133 8.075768 7.530104 8.391196 33 H 5.786963 4.960716 6.884989 6.204630 7.063576 34 H 6.995997 6.429962 8.227554 7.750906 8.559204 35 H 6.180068 4.658449 7.120018 5.841507 6.973999 36 H 7.649548 6.346294 8.706449 7.581350 8.675802 37 H 6.461797 5.534676 7.555155 6.775205 7.690768 38 H 6.958776 5.260791 7.820338 6.349997 7.554704 39 H 8.744869 6.944430 9.630960 8.023841 9.310012 40 H 11.155610 10.227890 12.391089 11.559725 12.575341 41 H 11.162882 9.422506 12.094826 10.502331 11.793983 42 H 9.281216 8.591467 10.436048 9.826201 10.682666 43 H 2.917336 4.303848 4.248024 5.302238 5.277658 44 H 9.943807 8.441794 10.715569 9.332929 10.435323 45 H 1.084560 3.403868 2.134155 3.875040 3.386272 46 H 3.394202 1.083587 3.874810 2.148924 3.394778 47 H 2.149419 3.875383 1.084110 3.408819 2.156546 48 H 3.874785 2.150664 3.408709 1.084206 2.155132 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388877 3.331471 0.000000 34 H 9.937698 2.564068 1.782711 0.000000 35 H 8.222590 3.061685 4.264323 4.697645 0.000000 36 H 9.960137 2.503586 4.746152 4.523790 1.777638 37 H 9.003376 2.488713 4.907943 4.831986 1.774796 38 H 8.734748 4.038607 2.564766 3.506050 3.447946 39 H 10.466968 4.296912 4.513426 4.671149 3.443739 40 H 13.940375 4.520212 6.127570 4.696966 6.459857 41 H 12.944332 5.781654 6.577729 6.218745 5.487572 42 H 11.991203 4.678871 3.637522 2.535312 6.706683 43 H 6.619888 5.167483 4.629899 5.200421 5.930553 44 H 11.465231 6.865094 4.777784 5.186214 7.124176 45 H 4.587565 6.826753 5.993953 7.001492 6.635586 46 H 4.601504 5.589881 4.455188 5.928976 3.817928 47 H 2.673776 8.951737 7.780960 9.068523 8.134791 48 H 2.673131 8.066180 6.689183 8.290306 6.070103 36 37 38 39 40 36 H 0.000000 37 H 1.774146 0.000000 38 H 3.960614 4.799589 0.000000 39 H 3.088019 4.627997 2.393964 0.000000 40 H 4.983647 6.205765 5.989621 4.955667 0.000000 41 H 4.457422 6.227576 4.728911 2.502519 4.297234 42 H 6.207551 6.992315 4.582513 5.348214 4.209917 43 H 6.843353 5.656712 6.599071 8.271571 9.361544 44 H 7.147238 8.296682 3.769634 4.604238 6.602242 45 H 7.949820 6.661337 7.480198 9.248929 11.194793 46 H 5.529302 4.944799 4.338057 5.921955 9.465263 47 H 9.687070 8.460801 8.855191 10.690799 13.299314 48 H 7.836370 7.198937 6.441413 8.002225 11.899743 41 42 43 44 45 41 H 0.000000 42 H 6.130274 0.000000 43 H 10.430254 7.506699 0.000000 44 H 5.508298 4.168246 9.338674 0.000000 45 H 11.600969 9.305590 2.269053 10.391422 0.000000 46 H 8.400280 8.012475 4.772723 7.647447 4.294938 47 H 13.148112 11.264527 4.704771 11.663546 2.461880 48 H 10.446811 10.245091 6.322000 9.320998 4.959183 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.485414 4.301206 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893893 0.0617836 0.0598492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9807829326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 -0.000020 -0.000003 Rot= 1.000000 -0.000008 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 -0.000003968 -0.000003383 -0.000010377 2 9 0.000000645 -0.000001714 -0.000001738 3 9 -0.000002668 0.000000383 0.000000306 4 8 0.000000318 0.000000701 -0.000004143 5 7 -0.000000336 -0.000002094 0.000005357 6 7 0.000007126 0.000001719 -0.000000409 7 7 0.000005297 0.000000305 0.000003931 8 7 -0.000000009 -0.000000790 -0.000002173 9 7 -0.000003040 0.000009568 0.000002719 10 6 0.000003664 -0.000005323 0.000006150 11 6 -0.000002115 0.000005112 -0.000001847 12 6 -0.000003216 -0.000000741 0.000001680 13 6 -0.000003961 0.000001175 -0.000010371 14 6 0.000000282 -0.000002847 -0.000004390 15 6 0.000001873 -0.000002946 0.000008781 16 6 -0.000002584 -0.000002651 0.000007762 17 6 0.000002623 0.000002062 0.000002744 18 6 -0.000009772 -0.000002306 -0.000008043 19 6 0.000001435 -0.000000444 -0.000000156 20 6 -0.000006445 0.000000990 0.000000883 21 6 0.000007965 -0.000005899 0.000004233 22 6 0.000005379 -0.000003502 0.000004028 23 6 0.000005848 0.000003352 -0.000002875 24 6 0.000001367 0.000000588 -0.000001377 25 6 -0.000009445 0.000003907 0.000010028 26 6 0.000005559 -0.000000549 -0.000002145 27 6 -0.000001878 0.000001412 -0.000004984 28 6 -0.000005459 -0.000002042 0.000003265 29 6 0.000000700 0.000001629 0.000002957 30 6 0.000000870 0.000009154 -0.000002711 31 6 0.000002057 -0.000011625 -0.000006520 32 1 0.000000606 -0.000001584 -0.000001234 33 1 -0.000000624 -0.000001450 0.000001321 34 1 0.000000239 -0.000003175 0.000001199 35 1 0.000000330 0.000002835 -0.000002273 36 1 0.000000284 0.000002118 -0.000002441 37 1 -0.000000427 0.000001338 -0.000004360 38 1 -0.000000139 0.000002504 0.000002203 39 1 0.000000552 0.000003118 0.000001823 40 1 0.000000600 -0.000001900 0.000000861 41 1 -0.000000195 0.000003760 0.000000432 42 1 -0.000001143 -0.000001017 0.000003444 43 1 0.000001194 -0.000003122 -0.000002428 44 1 -0.000000458 0.000001171 0.000005814 45 1 0.000000595 -0.000002657 -0.000001903 46 1 0.000000931 0.000001855 -0.000000665 47 1 0.000001073 -0.000000944 -0.000000818 48 1 -0.000001530 0.000003948 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011625 RMS 0.000003846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013699 RMS 0.000001706 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.81D-10 DEPred=-2.57D-09 R= 7.06D-02 Trust test= 7.06D-02 RLast= 1.20D-03 DXMaxT set to 7.61D-02 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00106 0.00330 0.00436 0.00520 0.00747 Eigenvalues --- 0.00907 0.01006 0.01314 0.01394 0.01519 Eigenvalues --- 0.01699 0.01750 0.01800 0.02025 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02182 Eigenvalues --- 0.02185 0.02198 0.02204 0.02209 0.02214 Eigenvalues --- 0.02237 0.02250 0.02273 0.02281 0.02298 Eigenvalues --- 0.02411 0.02483 0.02511 0.02548 0.02792 Eigenvalues --- 0.03919 0.04510 0.04892 0.05139 0.05492 Eigenvalues --- 0.05647 0.05716 0.05776 0.05864 0.06955 Eigenvalues --- 0.07401 0.07920 0.08427 0.09257 0.12418 Eigenvalues --- 0.14722 0.15811 0.15936 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16003 0.16006 Eigenvalues --- 0.16014 0.16057 0.16107 0.16480 0.17054 Eigenvalues --- 0.17342 0.19377 0.20364 0.21984 0.22339 Eigenvalues --- 0.22685 0.23313 0.23623 0.23936 0.24111 Eigenvalues --- 0.24242 0.24424 0.24848 0.24937 0.25010 Eigenvalues --- 0.25145 0.25491 0.25832 0.25978 0.27132 Eigenvalues --- 0.28271 0.29302 0.29483 0.30418 0.31258 Eigenvalues --- 0.31649 0.33139 0.33719 0.34048 0.34507 Eigenvalues --- 0.34518 0.34574 0.34610 0.34886 0.35288 Eigenvalues --- 0.35420 0.35479 0.35495 0.35558 0.35607 Eigenvalues --- 0.35681 0.35880 0.35953 0.36128 0.36390 Eigenvalues --- 0.37098 0.39709 0.39838 0.41895 0.42564 Eigenvalues --- 0.43047 0.43801 0.45219 0.45795 0.46655 Eigenvalues --- 0.46750 0.47211 0.47460 0.47577 0.47730 Eigenvalues --- 0.48066 0.49356 0.50149 0.51387 0.52853 Eigenvalues --- 0.53187 0.54108 0.56130 0.56682 0.62922 Eigenvalues --- 0.63401 0.65403 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.91334831D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82489 0.17511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29752 -0.00001 -0.00000 -0.00001 -0.00002 3.29750 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00001 0.00001 2.53239 R5 2.65898 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83934 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54920 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74142 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53538 -0.00000 0.00000 -0.00000 -0.00000 2.53538 R10 2.44911 0.00000 0.00000 0.00000 0.00000 2.44911 R11 2.60889 -0.00001 -0.00000 -0.00001 -0.00001 2.60888 R12 2.49828 0.00001 0.00000 0.00001 0.00001 2.49828 R13 2.49915 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56142 -0.00001 -0.00000 -0.00001 -0.00001 2.56141 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93977 -0.00000 -0.00000 -0.00001 -0.00001 2.93977 R17 2.92475 0.00000 0.00000 -0.00000 -0.00000 2.92475 R18 2.89468 0.00000 0.00000 0.00001 0.00001 2.89469 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89268 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84862 R21 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63339 0.00000 0.00000 0.00000 0.00000 2.63339 R25 2.63707 -0.00000 -0.00000 -0.00000 -0.00001 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61511 -0.00000 -0.00000 0.00000 -0.00000 2.61511 R30 2.63059 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58574 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62050 0.00000 0.00000 -0.00000 0.00000 2.62050 R35 2.04593 0.00000 0.00000 0.00000 0.00000 2.04593 R36 2.61806 -0.00000 -0.00000 -0.00000 -0.00000 2.61806 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64704 0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61874 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64586 0.00000 0.00000 0.00000 0.00000 2.64586 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 R51 2.71754 -0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87612 -0.00000 -0.00000 0.00000 0.00000 1.87612 A3 2.09762 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26389 -0.00000 -0.00000 -0.00000 -0.00000 2.26388 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79304 -0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90137 0.00000 -0.00000 0.00001 0.00001 1.90138 A11 1.92953 -0.00000 -0.00000 -0.00001 -0.00001 1.92952 A12 1.92122 0.00000 0.00000 0.00000 0.00001 1.92123 A13 1.91067 0.00000 0.00000 0.00001 0.00001 1.91067 A14 1.92861 -0.00000 0.00000 -0.00002 -0.00001 1.92859 A15 1.94062 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94851 0.00000 -0.00000 0.00001 0.00001 1.94852 A17 1.85777 -0.00000 -0.00000 0.00001 0.00001 1.85778 A18 1.92074 -0.00000 -0.00000 -0.00000 -0.00000 1.92074 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88220 -0.00000 0.00000 -0.00001 -0.00001 1.88219 A21 1.92769 0.00000 -0.00000 0.00000 0.00000 1.92769 A22 1.89943 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87785 -0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89348 0.00000 -0.00000 0.00001 0.00001 1.89349 A25 1.95327 -0.00000 0.00000 -0.00001 -0.00001 1.95326 A26 1.91152 0.00000 0.00000 0.00000 0.00000 1.91152 A27 2.13259 -0.00000 -0.00000 -0.00001 -0.00001 2.13259 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03536 0.00000 0.00000 0.00001 0.00001 2.03537 A30 1.91707 -0.00000 -0.00000 -0.00000 -0.00000 1.91707 A31 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92914 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90330 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98872 0.00000 0.00000 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2.13950 0.00000 0.00000 0.00001 0.00001 2.13951 A56 2.21834 -0.00000 -0.00000 -0.00001 -0.00001 2.21832 A57 1.92134 -0.00000 -0.00000 -0.00001 -0.00001 1.92134 A58 2.10996 0.00000 0.00000 0.00001 0.00001 2.10997 A59 2.25184 0.00000 -0.00000 0.00000 -0.00000 2.25184 A60 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06676 A61 2.08214 0.00000 0.00000 -0.00000 -0.00000 2.08214 A62 2.13428 0.00000 0.00000 0.00001 0.00001 2.13428 A63 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 -0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 0.00000 -0.00000 2.00121 A67 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A68 2.15726 0.00000 0.00000 -0.00000 -0.00000 2.15726 A69 2.10624 0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A71 2.07720 -0.00000 0.00000 -0.00000 0.00000 2.07720 A72 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 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0.00001 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D118 -3.13948 0.00000 0.00000 0.00001 0.00001 -3.13947 D119 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13388 D120 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00001 -0.00001 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00001 -0.00211 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000541 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-2.454566D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554204 2.612690 2 9 0 -3.554166 -0.918654 1.742608 3 9 0 -6.940494 -0.985425 -1.485760 4 8 0 -0.784112 0.303313 -1.225308 5 7 0 -2.199543 2.004281 0.782206 6 7 0 1.568161 -1.038743 0.239139 7 7 0 -1.991420 2.741520 -0.328161 8 7 0 -3.824348 3.467392 0.764472 9 7 0 8.693715 0.786719 -1.728527 10 6 0 -1.506146 -0.181070 -0.119007 11 6 0 -0.868123 -1.540034 0.288689 12 6 0 -1.384202 0.833220 1.043645 13 6 0 -2.976515 -0.398020 -0.489645 14 6 0 -0.782418 -2.491886 -0.907056 15 6 0 0.497510 -1.352288 0.898717 16 6 0 -3.934386 -0.761343 0.455028 17 6 0 -3.421607 -0.241026 -1.802884 18 6 0 2.667415 -0.934123 1.067780 19 6 0 -5.270300 -0.964700 0.156638 20 6 0 -4.753872 -0.436263 -2.156094 21 6 0 -3.301354 2.439635 1.411921 22 6 0 2.413738 -1.175871 2.390466 23 6 0 -5.653345 -0.794787 -1.165243 24 6 0 3.972012 -0.574258 0.481015 25 6 0 -2.989479 3.607828 -0.294059 26 6 0 5.156505 -0.667676 1.223782 27 6 0 4.031401 -0.129441 -0.845910 28 6 0 6.373337 -0.316492 0.661325 29 6 0 5.243909 0.222740 -1.419513 30 6 0 6.418311 0.131003 -0.664605 31 6 0 7.678732 0.494223 -1.254035 32 1 0 -1.521181 -1.971757 1.054423 33 1 0 -0.339255 1.142203 1.125807 34 1 0 -1.713657 0.407300 1.991255 35 1 0 -0.121917 -2.073026 -1.666921 36 1 0 -1.771682 -2.650092 -1.342474 37 1 0 -0.383890 -3.456927 -0.587062 38 1 0 -1.023691 1.239206 -1.344035 39 1 0 -2.696298 0.032967 -2.559953 40 1 0 -5.980252 -1.242314 0.925439 41 1 0 -5.096532 -0.315389 -3.176527 42 1 0 -3.668862 1.986976 2.322409 43 1 0 3.092688 -1.145122 3.229657 44 1 0 -3.111505 4.364536 -1.055579 45 1 0 5.134242 -1.028798 2.246215 46 1 0 3.113909 -0.061804 -1.418443 47 1 0 7.288113 -0.391937 1.238204 48 1 0 5.287217 0.569224 -2.445952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442063 0.000000 3 F 8.737568 4.679106 0.000000 4 O 4.533232 4.239684 6.295214 0.000000 5 N 4.974356 3.361684 6.046373 2.987783 0.000000 6 N 2.561307 5.339764 8.681897 3.078783 4.873450 7 N 5.886083 4.486327 6.302658 2.864842 1.348981 8 N 7.043077 4.501904 5.882303 4.818055 2.186550 9 N 9.345883 12.843974 15.736198 9.503479 11.244968 10 C 3.802831 2.864267 5.661019 1.407075 2.463482 11 C 2.834869 3.116861 6.350587 2.386874 3.818168 12 C 3.569160 2.875127 6.370066 2.406046 1.450694 13 C 4.988709 2.363830 4.129216 2.416546 2.827073 14 C 3.953764 4.144679 6.366021 2.813258 5.007730 15 C 1.744964 4.161282 7.819477 2.982457 4.307461 16 C 5.222710 1.351730 3.585186 3.725755 3.281067 17 C 6.218340 3.612099 3.610716 2.754320 3.635592 18 C 2.535285 6.258090 9.941585 4.324643 5.692367 19 C 6.533514 2.337207 2.342531 4.862459 4.316912 20 C 7.371660 4.107538 2.352072 4.143951 4.595047 21 C 5.817949 3.383988 5.776758 4.225560 1.341664 22 C 1.715560 6.008474 10.127343 5.048569 5.829428 23 C 7.477929 3.588522 1.340084 4.991880 4.853462 24 C 3.981454 7.638951 11.095948 5.128585 6.695347 25 C 7.008472 4.995590 6.174840 4.080526 2.086555 26 C 4.699591 8.729717 12.400806 6.498599 7.838736 27 C 4.972436 8.053825 11.023819 4.849781 6.784408 28 C 6.074768 10.004353 13.502427 7.427827 8.882278 29 C 6.290022 9.418487 12.244334 6.031686 7.964071 30 C 6.756552 10.312456 13.430502 7.226269 8.936992 31 C 8.190385 11.711280 14.695742 8.465046 10.198376 32 H 2.790095 2.390742 6.065833 3.303995 4.042666 33 H 3.267927 3.868233 7.411035 2.535621 2.078921 34 H 3.213895 2.281984 6.430330 3.349797 2.061124 35 H 4.399278 4.973710 6.907148 2.506095 5.190297 36 H 4.819711 3.961420 5.432151 3.116348 5.134249 37 H 3.893120 4.681970 7.064350 3.834963 5.915765 38 H 5.159787 4.537292 6.322786 0.973340 2.547326 39 H 6.417823 4.489270 4.494910 2.347514 3.911888 40 H 6.950604 2.580390 2.608052 5.832198 4.985444 41 H 8.324236 5.190443 2.589949 4.773575 5.426323 42 H 5.674229 2.965132 5.834457 4.872658 2.128714 43 H 2.451871 6.814929 11.087173 6.080645 6.626949 44 H 7.964884 5.994822 6.593049 4.683919 3.127288 45 H 4.425612 8.703687 12.638384 6.989485 8.070148 46 H 4.903124 7.428974 10.096962 3.919844 6.111001 47 H 6.776323 10.866778 14.499154 8.468358 9.796193 48 H 7.116014 9.895851 12.363488 6.198526 8.278404 6 7 8 9 10 6 N 0.000000 7 N 5.223297 0.000000 8 N 7.047012 2.253966 0.000000 9 N 7.614298 10.952369 13.042352 0.000000 10 C 3.211735 2.969978 4.412014 10.371323 0.000000 11 C 2.487816 4.469228 5.834376 10.045481 1.555658 12 C 3.587190 2.427380 3.601542 10.452345 1.547714 13 C 4.647121 3.294420 4.151270 11.795452 1.531804 14 C 2.991757 5.402346 6.896400 10.060873 2.546502 15 C 1.296013 4.945631 6.475013 8.868796 2.534197 16 C 5.513764 4.081489 4.241469 12.908654 2.561754 17 C 5.450137 3.621577 4.528342 12.159063 2.551082 18 C 1.380561 6.096207 7.849096 6.862720 4.403881 19 C 6.839359 4.972137 4.701455 14.199120 3.854725 20 C 6.787358 4.590292 4.963088 13.509852 3.842208 21 C 6.098091 2.198851 1.322496 12.509046 3.526274 22 C 2.315602 6.491710 7.944650 7.762472 4.759473 23 C 7.360840 5.159057 5.023465 14.444950 4.320939 24 C 2.460233 6.871074 8.786268 5.387840 5.524929 25 C 6.530468 1.322035 1.355440 12.104271 4.072674 26 C 3.739442 8.069943 9.897751 4.831485 6.814015 27 C 2.841075 6.692148 8.788818 4.832757 5.585291 28 C 4.877458 8.961008 10.877554 3.508935 7.919186 29 C 4.225350 7.738558 9.875770 3.509234 6.886045 30 C 5.070405 8.812012 10.866729 2.596027 7.949345 31 C 6.474460 9.970929 12.051346 1.157967 9.279348 32 H 3.328550 4.934333 5.913796 10.940663 2.140963 33 H 3.030007 2.720567 4.205108 9.479881 2.159224 34 H 3.991401 3.302336 3.914610 11.058667 2.200556 35 H 2.749394 5.335464 7.093370 9.268079 2.809203 36 H 4.031439 5.490591 6.787950 11.022035 2.768293 37 H 3.215700 6.408738 7.849177 10.085355 3.494248 38 H 3.796471 2.055589 4.153828 9.735531 1.936657 39 H 5.212398 3.579666 4.911168 11.445165 2.724057 40 H 7.582281 5.775225 5.182197 15.049445 4.715371 41 H 7.523839 5.205728 5.608864 13.909790 4.717768 42 H 6.396984 3.226246 2.154755 13.064609 3.916411 43 H 3.358377 7.322035 8.671666 7.725743 5.769941 44 H 7.264365 2.101882 2.150720 12.353819 4.910894 45 H 4.092112 8.462727 10.132502 5.636003 7.099836 46 H 2.468060 5.925514 8.084537 5.652467 4.800799 47 H 5.842460 9.918759 11.773089 3.488043 8.900870 48 H 4.860725 7.885586 10.085971 3.488012 7.219931 11 12 13 14 15 11 C 0.000000 12 C 2.543351 0.000000 13 C 2.520975 2.530295 0.000000 14 C 1.530743 3.901757 3.061465 0.000000 15 C 1.507427 2.887610 3.860961 2.489521 0.000000 16 C 3.167965 3.064725 1.393531 3.845122 4.493081 17 C 3.547164 3.661659 1.395475 3.582484 4.888049 18 C 3.670713 4.420372 5.879364 4.269420 2.216288 19 C 4.441577 4.372763 2.449542 4.858479 5.828253 20 C 4.721686 4.817114 2.436701 4.643073 6.143939 21 C 4.797919 2.528175 3.431292 6.003548 5.391978 22 C 3.914166 4.502747 6.160757 4.777129 2.434825 23 C 5.056448 5.074956 2.789136 5.164566 6.511817 24 C 4.939293 5.566559 7.018209 5.311181 3.584965 25 C 5.598235 3.473444 4.010641 6.515627 6.179366 26 C 6.158859 6.713121 8.315922 6.568030 4.720233 27 C 5.223257 5.816003 7.022103 5.362623 4.126435 28 C 7.353546 7.851587 9.420780 7.641792 5.971145 29 C 6.586521 7.097302 8.296105 6.629360 5.512096 30 C 7.536129 8.018132 9.411335 7.667387 6.300795 31 C 8.920030 9.355802 10.719826 8.979326 7.721004 32 H 1.095089 2.808340 2.641740 2.159562 2.117333 33 H 2.859171 1.092765 3.455012 4.187544 2.640877 34 H 2.721354 1.089914 2.897967 4.203890 3.029694 35 H 2.159934 4.169748 3.512884 1.090458 2.735991 36 H 2.170101 4.239949 2.692724 1.092365 3.443321 37 H 2.162383 4.697360 4.010998 1.092028 2.722849 38 H 3.227098 2.448634 2.687752 3.764333 3.749644 39 H 3.732468 3.917642 2.133177 3.573497 4.907315 40 H 5.160228 5.044352 3.426037 5.651278 6.478750 41 H 5.602403 5.736772 3.423541 5.338465 6.998291 42 H 4.941655 2.861129 3.751693 6.230667 5.525961 43 H 4.949067 5.360506 7.157275 5.826029 3.494445 44 H 6.457845 4.456513 4.797963 7.242736 7.037495 45 H 6.334165 6.885012 8.582958 6.862259 4.839388 46 H 4.577776 5.205377 6.170005 4.620409 3.725604 47 H 8.291193 8.760589 10.409038 8.610772 6.866573 48 H 7.058006 7.533580 8.547044 6.969868 6.149823 16 17 18 19 20 16 C 0.000000 17 C 2.373149 0.000000 18 C 6.632428 6.767368 0.000000 19 C 1.383855 2.789461 7.989895 0.000000 20 C 2.755937 1.392051 8.106585 2.427894 0.000000 21 C 3.400387 4.187526 6.864902 4.128194 4.807424 22 C 6.649545 7.246335 1.368317 8.004937 8.520145 23 C 2.362460 2.386188 8.616313 1.386709 1.385416 24 C 7.908654 7.745504 1.475049 9.256240 9.116712 25 C 4.532509 4.156557 7.381353 5.129648 4.789042 26 C 9.123819 9.106412 2.508167 10.485479 10.473428 27 C 8.096018 7.515022 2.483985 9.392784 8.887729 28 C 10.319380 10.100442 3.778959 11.672581 11.478979 29 C 9.419311 8.686380 3.763414 10.697796 10.046515 30 C 10.451229 9.912520 4.266717 11.768543 11.285566 31 C 11.805163 11.138193 5.704761 13.107093 12.499967 32 H 2.765490 3.843338 4.315229 3.984479 4.807853 33 H 4.122911 4.471179 3.654389 5.449177 5.722872 34 H 2.942339 4.211045 4.673972 4.230592 5.211046 35 H 4.556107 3.776594 4.068913 5.573114 4.936932 36 H 3.387577 2.955981 5.334740 4.162716 3.802167 37 H 4.578007 4.587806 4.291096 5.535457 5.539225 38 H 3.963706 2.855105 4.915737 5.014270 4.169038 39 H 3.354683 1.083650 6.547146 3.873072 2.148695 40 H 2.153644 3.872078 8.654327 1.082662 3.413146 41 H 3.838964 2.167441 8.869940 3.400262 1.083194 42 H 3.333297 4.695015 7.089099 3.995943 5.206373 43 H 7.564762 8.281297 2.213389 8.911541 9.543442 44 H 5.406820 4.676091 8.122829 5.876276 5.191933 45 H 9.247697 9.498332 2.735490 10.612489 10.840028 46 H 7.326508 6.549265 2.672377 8.578523 7.911152 47 H 11.255857 11.134140 4.655520 12.617907 12.511300 48 H 9.758282 8.770043 4.633544 10.981237 10.095469 21 22 23 24 25 21 C 0.000000 22 C 6.833134 0.000000 23 C 4.757638 8.824179 0.000000 24 C 7.927925 2.536959 9.767615 0.000000 25 C 2.091007 7.699689 5.219019 8.157999 0.000000 26 C 9.012556 3.023604 11.071426 1.401233 9.324207 27 C 8.091183 3.766428 9.712825 1.400757 7.972733 28 C 10.087580 4.405324 12.173997 2.421841 10.196831 29 C 9.271092 4.947921 10.947610 2.421763 8.972967 30 C 10.203608 5.203651 12.117450 2.791812 10.036540 31 C 11.465349 6.617535 13.394541 4.229873 11.154677 32 H 4.770451 4.231080 4.836006 5.697102 5.925038 33 H 3.246417 3.814683 6.102491 4.684978 3.888318 34 H 2.643255 4.438603 5.189377 5.964152 4.134460 35 H 6.320775 4.867938 5.699323 4.860060 6.509975 36 H 5.985976 5.798785 4.305912 6.373713 6.460942 37 H 6.875825 4.679275 5.931985 5.331458 7.535629 38 H 3.771481 5.620945 5.059920 5.619298 3.252252 39 H 4.683367 7.216676 3.372613 7.354085 4.242625 40 H 4.579292 8.521138 2.162891 9.984556 5.827159 41 H 5.645058 9.388078 2.141291 9.781774 5.304708 42 H 1.081180 6.856112 4.882632 8.266414 3.151924 43 H 7.552378 1.079888 9.794436 2.941790 8.485273 44 H 3.135257 8.549833 5.752529 8.770919 1.080467 45 H 9.158894 2.728292 11.316574 2.161785 9.692581 46 H 7.444713 4.029785 8.801484 2.146366 7.209839 47 H 10.962882 5.069693 13.168910 3.406333 11.134399 48 H 9.599228 5.890092 11.099399 3.406531 9.075652 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385773 2.791310 0.000000 29 C 2.790608 1.386805 2.428223 0.000000 30 C 2.407499 2.407913 1.400131 1.399115 0.000000 31 C 3.721723 3.722708 2.455590 2.455494 1.438061 32 H 6.805939 6.151143 8.075757 7.530114 8.391197 33 H 5.786937 4.960582 6.884942 6.204497 7.063483 34 H 6.995978 6.429874 8.227518 7.750814 8.559137 35 H 6.180041 4.658500 7.120004 5.841561 6.974020 36 H 7.649537 6.346339 8.706448 7.581399 8.675827 37 H 6.461815 5.534795 7.555191 6.775326 7.690851 38 H 6.958787 5.260730 7.820338 6.349938 7.554676 39 H 8.744946 6.944512 9.631045 8.023933 9.310105 40 H 11.155562 10.227871 12.391047 11.559713 12.575317 41 H 11.162957 9.422606 12.094916 10.502447 11.794093 42 H 9.281232 8.591363 10.436039 9.826087 10.682600 43 H 2.917333 4.303840 4.248013 5.302224 5.277646 44 H 9.943773 8.441616 10.715503 9.332730 10.435183 45 H 1.084561 3.403871 2.134154 3.875040 3.386273 46 H 3.394206 1.083586 3.874812 2.148922 3.394778 47 H 2.149417 3.875386 1.084111 3.408821 2.156550 48 H 3.874785 2.150661 3.408712 1.084207 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388781 3.331485 0.000000 34 H 9.937627 2.564101 1.782712 0.000000 35 H 8.222613 3.061684 4.264301 4.697649 0.000000 36 H 9.960164 2.503598 4.746130 4.523799 1.777638 37 H 9.003462 2.488702 4.907943 4.832003 1.774798 38 H 8.734717 4.038611 2.564757 3.506034 3.447946 39 H 10.467064 4.296921 4.513411 4.671102 3.443857 40 H 13.940355 4.520180 6.127553 4.696916 6.459915 41 H 12.944452 5.781663 6.577715 6.218689 5.487713 42 H 11.991128 4.678877 3.637551 2.535324 6.706653 43 H 6.619875 5.167471 4.629932 5.200443 5.930528 44 H 11.465074 6.865118 4.777786 5.186221 7.124155 45 H 4.587567 6.826726 5.993974 7.001507 6.635529 46 H 4.601501 5.589906 4.455017 5.928869 3.818026 47 H 2.673784 8.951719 7.780936 9.068502 8.134762 48 H 2.673132 8.066195 6.689018 8.290191 6.070182 36 37 38 39 40 36 H 0.000000 37 H 1.774147 0.000000 38 H 3.960572 4.799585 0.000000 39 H 3.088037 4.628054 2.393968 0.000000 40 H 4.983705 6.205758 5.989653 4.955668 0.000000 41 H 4.457490 6.227646 4.728935 2.502526 4.297240 42 H 6.207500 6.992292 4.582455 5.348036 4.209794 43 H 6.843348 5.656711 6.599110 8.271628 9.361468 44 H 7.147198 8.296666 3.769597 4.604132 6.602341 45 H 7.949784 6.661309 7.480232 9.248997 11.194731 46 H 5.529377 4.944962 4.337960 5.922038 9.465260 47 H 9.687056 8.460815 8.855206 10.690884 13.299265 48 H 7.836436 7.199085 6.441325 8.002318 11.899740 41 42 43 44 45 41 H 0.000000 42 H 6.130042 0.000000 43 H 10.430291 7.506776 0.000000 44 H 5.508217 4.168241 9.338714 0.000000 45 H 11.601026 9.305661 2.269060 10.391449 0.000000 46 H 8.400387 8.012331 4.772720 7.647217 4.294943 47 H 13.148199 11.264547 4.704760 11.663512 2.461877 48 H 10.446939 10.244933 6.321984 9.320733 4.959184 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485406 4.301212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893925 0.0617843 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9827501596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000003 0.000000 0.000007 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2994 210. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 -0.000001961 -0.000003627 -0.000007303 2 9 0.000000614 -0.000002023 -0.000001462 3 9 -0.000001029 0.000000936 0.000000597 4 8 0.000001714 0.000000790 -0.000001204 5 7 0.000001856 0.000001384 0.000005912 6 7 0.000004657 0.000001784 -0.000001087 7 7 0.000001713 -0.000002089 0.000001299 8 7 0.000001170 -0.000000549 0.000001345 9 7 -0.000000612 0.000002175 -0.000000780 10 6 0.000001581 -0.000003044 0.000003026 11 6 -0.000001419 0.000002774 -0.000001906 12 6 -0.000001456 -0.000000308 0.000002224 13 6 -0.000002458 0.000000556 -0.000006285 14 6 0.000000149 -0.000001267 -0.000004267 15 6 0.000000138 -0.000002276 0.000005569 16 6 -0.000002635 -0.000002548 0.000004544 17 6 0.000001141 0.000001986 0.000001629 18 6 -0.000005830 -0.000002338 -0.000005785 19 6 0.000002038 -0.000000393 0.000000938 20 6 -0.000004085 0.000001397 0.000001335 21 6 0.000001678 -0.000006966 0.000002972 22 6 0.000003640 -0.000002581 0.000001620 23 6 0.000002398 0.000002223 -0.000003050 24 6 0.000000935 -0.000000209 -0.000001545 25 6 -0.000005152 0.000003289 0.000009558 26 6 0.000003378 -0.000000243 -0.000001615 27 6 -0.000001377 0.000001591 -0.000003156 28 6 -0.000002736 -0.000001838 0.000001358 29 6 0.000000651 0.000001446 0.000001616 30 6 0.000001353 0.000002048 -0.000004181 31 6 -0.000001298 0.000002885 0.000000046 32 1 0.000000457 -0.000001106 -0.000001706 33 1 0.000000049 -0.000001774 0.000001269 34 1 0.000000499 -0.000002642 0.000000899 35 1 0.000000093 0.000002525 -0.000002101 36 1 0.000000107 0.000001946 -0.000002615 37 1 -0.000000243 0.000001151 -0.000003995 38 1 -0.000000336 0.000002349 0.000001930 39 1 0.000000001 0.000002874 0.000001511 40 1 0.000000161 -0.000001745 0.000000112 41 1 -0.000000480 0.000003615 0.000000587 42 1 -0.000000422 -0.000001792 0.000003598 43 1 0.000000904 -0.000003428 -0.000002227 44 1 -0.000000110 0.000000898 0.000005742 45 1 0.000000467 -0.000002252 -0.000002165 46 1 0.000000412 0.000001909 -0.000000353 47 1 0.000000682 -0.000000981 -0.000001516 48 1 -0.000000998 0.000003485 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009558 RMS 0.000002581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004579 RMS 0.000000907 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= -2.54D-09 DEPred=-2.45D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.14D-04 DXMaxT set to 7.61D-02 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00294 0.00433 0.00516 0.00747 Eigenvalues --- 0.00899 0.00993 0.01330 0.01400 0.01524 Eigenvalues --- 0.01722 0.01756 0.01798 0.02032 0.02086 Eigenvalues --- 0.02098 0.02147 0.02152 0.02179 0.02183 Eigenvalues --- 0.02185 0.02196 0.02204 0.02209 0.02213 Eigenvalues --- 0.02237 0.02251 0.02273 0.02281 0.02295 Eigenvalues --- 0.02413 0.02497 0.02527 0.02625 0.02801 Eigenvalues --- 0.03991 0.04868 0.04965 0.05199 0.05564 Eigenvalues --- 0.05644 0.05718 0.05823 0.06740 0.07079 Eigenvalues --- 0.07582 0.07974 0.08429 0.09275 0.12455 Eigenvalues --- 0.14716 0.15831 0.15915 0.15956 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16014 0.16082 0.16109 0.16259 0.17100 Eigenvalues --- 0.17395 0.19338 0.20375 0.21993 0.22181 Eigenvalues --- 0.22651 0.22973 0.23539 0.23918 0.24146 Eigenvalues --- 0.24267 0.24586 0.24857 0.24973 0.24997 Eigenvalues --- 0.25171 0.25225 0.25796 0.25997 0.27240 Eigenvalues --- 0.28487 0.28995 0.29357 0.30393 0.31118 Eigenvalues --- 0.31633 0.32988 0.33585 0.34038 0.34485 Eigenvalues --- 0.34532 0.34570 0.34617 0.34880 0.35270 Eigenvalues --- 0.35451 0.35478 0.35501 0.35564 0.35602 Eigenvalues --- 0.35667 0.35765 0.35899 0.36094 0.36296 Eigenvalues --- 0.37091 0.39714 0.39970 0.41896 0.42580 Eigenvalues --- 0.43063 0.43822 0.44874 0.45798 0.46598 Eigenvalues --- 0.46709 0.47194 0.47380 0.47550 0.47693 Eigenvalues --- 0.48179 0.49283 0.49459 0.51884 0.52745 Eigenvalues --- 0.52890 0.53338 0.54910 0.56701 0.61717 Eigenvalues --- 0.63334 0.65790 1.29727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.38842070D-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= 1.64234564D-03 Quartic linear search produced a step of 0.09121. Iteration 1 RMS(Cart)= 0.00012220 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 3.29750 -0.00000 -0.00000 -0.00001 -0.00002 3.29749 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00001 0.00001 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53538 -0.00000 -0.00000 -0.00001 -0.00001 2.53537 R10 2.44911 0.00000 0.00000 0.00000 0.00000 2.44911 R11 2.60888 -0.00000 -0.00000 -0.00001 -0.00001 2.60887 R12 2.49828 0.00000 0.00000 0.00001 0.00001 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56141 -0.00000 -0.00000 -0.00001 -0.00001 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93977 -0.00000 -0.00000 -0.00001 -0.00001 2.93976 R17 2.92475 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89469 0.00000 0.00000 0.00001 0.00001 2.89470 R19 2.89268 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84862 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63339 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61511 -0.00000 -0.00000 -0.00000 -0.00000 2.61511 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00001 2.58575 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78744 R34 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R35 2.04593 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61806 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00001 2.61873 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64586 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04868 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04885 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87612 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26388 -0.00000 -0.00000 -0.00000 -0.00000 2.26388 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79186 0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00001 0.00001 1.90139 A11 1.92952 0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91067 A14 1.92859 -0.00000 -0.00000 -0.00001 -0.00001 1.92858 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94852 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92074 -0.00000 -0.00000 -0.00000 -0.00000 1.92074 A19 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00001 0.00001 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87785 -0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89349 -0.00000 0.00000 0.00001 0.00001 1.89350 A25 1.95326 -0.00000 -0.00000 -0.00001 -0.00001 1.95325 A26 1.91152 0.00000 0.00000 -0.00000 -0.00000 1.91152 A27 2.13259 -0.00000 -0.00000 -0.00001 -0.00001 2.13258 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03537 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91707 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90330 0.00000 -0.00000 0.00000 -0.00000 1.90330 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 -0.00000 -0.00000 -0.00000 2.11400 A38 2.18045 -0.00000 0.00000 0.00000 0.00000 2.18045 A39 2.07456 -0.00000 0.00000 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0.00000 3.14042 D101 -3.13326 -0.00000 -0.00000 -0.00001 -0.00001 -3.13327 D102 0.02164 -0.00000 0.00000 -0.00002 -0.00002 0.02162 D103 0.00822 -0.00000 0.00000 -0.00001 -0.00001 0.00822 D104 -3.12006 -0.00000 0.00000 -0.00002 -0.00001 -3.12008 D105 3.13495 0.00000 0.00000 0.00001 0.00001 3.13496 D106 -0.00389 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 -0.00000 0.00001 0.00000 -0.00653 D108 3.13781 -0.00000 -0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D110 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12400 0.00000 -0.00000 0.00001 0.00001 3.12401 D112 -0.01092 0.00000 -0.00000 0.00001 0.00001 -0.01092 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00107 -0.00000 0.00000 -0.00000 0.00000 -0.00107 D118 -3.13947 -0.00000 0.00000 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000750 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-6.906077D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755221 -1.554335 2.612637 2 9 0 -3.554119 -0.918747 1.742604 3 9 0 -6.940544 -0.985368 -1.485665 4 8 0 -0.784121 0.303276 -1.225345 5 7 0 -2.199483 2.004269 0.782199 6 7 0 1.568148 -1.038752 0.239117 7 7 0 -1.991311 2.741538 -0.328141 8 7 0 -3.824250 3.467420 0.764458 9 7 0 8.693695 0.786806 -1.728482 10 6 0 -1.506148 -0.181102 -0.119034 11 6 0 -0.868134 -1.540068 0.288646 12 6 0 -1.384184 0.833177 1.043628 13 6 0 -2.976531 -0.398034 -0.489649 14 6 0 -0.782431 -2.491901 -0.907117 15 6 0 0.497499 -1.352341 0.898681 16 6 0 -3.934376 -0.761387 0.455043 17 6 0 -3.421659 -0.240979 -1.802865 18 6 0 2.667394 -0.934152 1.067764 19 6 0 -5.270299 -0.964723 0.156681 20 6 0 -4.753939 -0.436188 -2.156045 21 6 0 -3.301299 2.439630 1.411893 22 6 0 2.413717 -1.175949 2.390444 23 6 0 -5.653381 -0.794749 -1.165181 24 6 0 3.971991 -0.574253 0.481014 25 6 0 -2.989340 3.607885 -0.294031 26 6 0 5.156456 -0.667461 1.223857 27 6 0 4.031412 -0.129621 -0.845972 28 6 0 6.373286 -0.316259 0.661413 29 6 0 5.243923 0.222577 -1.419560 30 6 0 6.418294 0.131048 -0.664581 31 6 0 7.678713 0.494290 -1.254000 32 1 0 -1.521195 -1.971801 1.054373 33 1 0 -0.339230 1.142125 1.125813 34 1 0 -1.713668 0.407249 1.991225 35 1 0 -0.121894 -2.073045 -1.666954 36 1 0 -1.771690 -2.650058 -1.342563 37 1 0 -0.383947 -3.456963 -0.587134 38 1 0 -1.023644 1.239188 -1.344035 39 1 0 -2.696367 0.033043 -2.559939 40 1 0 -5.980226 -1.242366 0.925495 41 1 0 -5.096629 -0.315265 -3.176462 42 1 0 -3.668858 1.986956 2.322353 43 1 0 3.092661 -1.145224 3.229639 44 1 0 -3.111323 4.364622 -1.055529 45 1 0 5.134172 -1.028425 2.246344 46 1 0 3.113948 -0.062143 -1.418565 47 1 0 7.288037 -0.391540 1.238355 48 1 0 5.287252 0.568915 -2.446049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441997 0.000000 3 F 8.737540 4.679106 0.000000 4 O 4.533254 4.239687 6.295229 0.000000 5 N 4.974379 3.361761 6.046387 2.987785 0.000000 6 N 2.561303 5.339709 8.681910 3.078775 4.873393 7 N 5.886097 4.486428 6.302745 2.864857 1.348984 8 N 7.043106 4.502022 5.882318 4.818040 2.186549 9 N 9.345888 12.843920 15.736231 9.503470 11.244868 10 C 3.802839 2.864262 5.661023 1.407078 2.463489 11 C 2.834858 3.116817 6.350593 2.386868 3.818168 12 C 3.569182 2.875138 6.370052 2.406057 1.450694 13 C 4.988706 2.363832 4.129213 2.416557 2.827094 14 C 3.953742 4.144646 6.366060 2.813233 5.007731 15 C 1.744955 4.161228 7.819479 2.982465 4.307448 16 C 5.222672 1.351729 3.585186 3.725764 3.281119 17 C 6.218352 3.612100 3.610717 2.754334 3.635576 18 C 2.535284 6.258024 9.941584 4.324642 5.692306 19 C 6.533471 2.337207 2.342530 4.862469 4.316955 20 C 7.371664 4.107541 2.352072 4.143968 4.595036 21 C 5.817981 3.384078 5.776725 4.225544 1.341661 22 C 1.715563 6.008403 10.127326 5.048584 5.829395 23 C 7.477905 3.588522 1.340087 4.991891 4.853474 24 C 3.981456 7.638888 11.095957 5.128579 6.695265 25 C 7.008493 4.995723 6.174947 4.080537 2.086559 26 C 4.699588 8.729625 12.400806 6.498567 7.838561 27 C 4.972446 8.053802 11.023853 4.849813 6.784429 28 C 6.074764 10.004265 13.502433 7.427796 8.882105 29 C 6.290030 9.418463 12.244375 6.031711 7.964073 30 C 6.756558 10.312402 13.430529 7.226265 8.936901 31 C 8.190391 11.711227 14.695773 8.465038 10.198279 32 H 2.790078 2.390683 6.065821 3.303992 4.042683 33 H 3.267930 3.868222 7.411032 2.535654 2.078919 34 H 3.213935 2.281959 6.430271 3.349804 2.061124 35 H 4.399237 4.973696 6.907234 2.506085 5.190300 36 H 4.819699 3.961408 5.432193 3.116282 5.134237 37 H 3.893100 4.681902 7.064354 3.834951 5.915767 38 H 5.159786 4.537326 6.322848 0.973340 2.547316 39 H 6.417848 4.489267 4.494915 2.347521 3.911842 40 H 6.950541 2.580386 2.608055 5.832206 4.985498 41 H 8.324248 5.190447 2.589952 4.773592 5.426296 42 H 5.674282 2.965195 5.834350 4.872642 2.128717 43 H 2.451875 6.814855 11.087148 6.080664 6.626919 44 H 7.964902 5.994965 6.593204 4.683935 3.127293 45 H 4.425604 8.703573 12.638375 6.989438 8.069910 46 H 4.903144 7.428989 10.097012 3.919924 6.111135 47 H 6.776314 10.866672 14.499153 8.468313 9.795969 48 H 7.116024 9.895847 12.363539 6.198568 8.278467 6 7 8 9 10 6 N 0.000000 7 N 5.223229 0.000000 8 N 7.046952 2.253963 0.000000 9 N 7.614297 10.952227 13.042216 0.000000 10 C 3.211718 2.970005 4.412014 10.371305 0.000000 11 C 2.487818 4.469239 5.834377 10.045482 1.555652 12 C 3.587147 2.427385 3.601541 10.452291 1.547714 13 C 4.647121 3.294489 4.151283 11.795454 1.531810 14 C 2.991775 5.402359 6.896400 10.060890 2.546495 15 C 1.296014 4.945615 6.475000 8.868797 2.534196 16 C 5.513740 4.081589 4.241542 12.908635 2.561755 17 C 5.450167 3.621618 4.528295 12.159099 2.551090 18 C 1.380557 6.096128 7.849030 6.862725 4.403865 19 C 6.839344 4.972241 4.701526 14.199113 3.854726 20 C 6.787391 4.590348 4.963045 13.509900 3.842217 21 C 6.098038 2.198849 1.322498 12.508943 3.526264 22 C 2.315603 6.491662 7.944617 7.762479 4.759469 23 C 7.360848 5.159140 5.023476 14.444972 4.320941 24 C 2.460231 6.870966 8.786173 5.387842 5.524911 25 C 6.530405 1.322038 1.355435 12.104108 4.072702 26 C 3.739455 8.069730 9.897544 4.831486 6.813971 27 C 2.841058 6.692151 8.788835 4.832757 5.585308 28 C 4.877466 8.960793 10.877343 3.508939 7.919144 29 C 4.225338 7.738537 9.875763 3.509233 6.886057 30 C 5.070406 8.811884 10.866612 2.596026 7.949330 31 C 6.474459 9.970792 12.051218 1.157966 9.279331 32 H 3.328552 4.934361 5.913818 10.940666 2.140961 33 H 3.029942 2.720565 4.205109 9.479819 2.159230 34 H 3.991380 3.302340 3.914609 11.058638 2.200548 35 H 2.749384 5.335479 7.093374 9.268071 2.809211 36 H 4.031444 5.490591 6.787937 11.022035 2.768264 37 H 3.215760 6.408752 7.849176 10.085427 3.494241 38 H 3.796416 2.055595 4.153812 9.735457 1.936663 39 H 5.212442 3.579660 4.911078 11.445217 2.724059 40 H 7.582251 5.775339 5.182302 15.049422 4.715368 41 H 7.523887 5.205764 5.608788 13.909861 4.717777 42 H 6.396953 3.226248 2.154752 13.064544 3.916396 43 H 3.358377 7.321987 8.671636 7.725754 5.769938 44 H 7.264297 2.101886 2.150718 12.353626 4.910928 45 H 4.092138 8.462452 10.132223 5.636001 7.099776 46 H 2.468031 5.925649 8.084677 5.652463 4.800857 47 H 5.842473 9.918487 11.772811 3.488051 8.900814 48 H 4.860704 7.885638 10.086038 3.488013 7.219959 11 12 13 14 15 11 C 0.000000 12 C 2.543343 0.000000 13 C 2.520977 2.530294 0.000000 14 C 1.530745 3.901750 3.061476 0.000000 15 C 1.507428 2.887599 3.860965 2.489523 0.000000 16 C 3.167945 3.064726 1.393533 3.845116 4.493057 17 C 3.547188 3.661645 1.395472 3.582533 4.888076 18 C 3.670710 4.420330 5.879358 4.269429 2.216284 19 C 4.441564 4.372757 2.449540 4.858487 5.828233 20 C 4.721710 4.817099 2.436701 4.643130 6.143964 21 C 4.797913 2.528169 3.431278 6.003541 5.391966 22 C 3.914164 4.502727 6.160752 4.777133 2.434823 23 C 5.056452 5.074941 2.789131 5.164599 6.511817 24 C 4.939293 5.566508 7.018205 5.311197 3.584963 25 C 5.598254 3.473451 4.010713 6.515651 6.179357 26 C 6.158875 6.713000 8.315899 6.568105 4.720241 27 C 5.223243 5.816034 7.022128 5.362573 4.126427 28 C 7.353558 7.851473 9.420760 7.641857 5.971150 29 C 6.586510 7.097319 8.296129 6.629323 5.512091 30 C 7.536133 8.018082 9.411338 7.667407 6.300797 31 C 8.920032 9.355750 10.719828 8.979344 7.721005 32 H 1.095089 2.808343 2.641732 2.159564 2.117332 33 H 2.859152 1.092765 3.455021 4.187527 2.640846 34 H 2.721350 1.089914 2.897937 4.203886 3.029698 35 H 2.159932 4.169743 3.512928 1.090459 2.735972 36 H 2.170101 4.239929 2.692716 1.092365 3.443322 37 H 2.162386 4.697357 4.010990 1.092027 2.722871 38 H 3.227087 2.448627 2.687795 3.764320 3.749624 39 H 3.732499 3.917618 2.133171 3.573557 4.907354 40 H 5.160203 5.044347 3.426034 5.651273 6.478714 41 H 5.602435 5.736752 3.423540 5.338537 6.998327 42 H 4.941651 2.861132 3.751646 6.230658 5.525964 43 H 4.949065 5.360491 7.157269 5.826030 3.494443 44 H 6.457868 4.456520 4.798050 7.242767 7.037485 45 H 6.334196 6.884843 8.582923 6.862381 4.839406 46 H 4.577751 5.205496 6.170061 4.620289 3.725593 47 H 8.291211 8.760438 10.409006 8.610866 6.866580 48 H 7.057983 7.533641 8.547081 6.969788 6.149810 16 17 18 19 20 16 C 0.000000 17 C 2.373153 0.000000 18 C 6.632394 6.767390 0.000000 19 C 1.383855 2.789462 7.989867 0.000000 20 C 2.755942 1.392053 8.106608 2.427896 0.000000 21 C 3.400420 4.187460 6.864847 4.128212 4.807356 22 C 6.649506 7.246353 1.368320 8.004899 8.520159 23 C 2.362460 2.386186 8.616309 1.386710 1.385414 24 C 7.908624 7.745531 1.475051 9.256218 9.116743 25 C 4.532631 4.156589 7.381275 5.129781 4.789095 26 C 9.123767 9.106426 2.508171 10.485440 10.473450 27 C 8.096021 7.515073 2.483989 9.392792 8.887783 28 C 10.319333 10.100460 3.778961 11.672545 11.479007 29 C 9.419315 8.686433 3.763417 10.697807 10.046573 30 C 10.451210 9.912557 4.266723 11.768534 11.285611 31 C 11.805143 11.138229 5.704766 13.107084 12.500013 32 H 2.765455 3.843348 4.315225 3.984449 4.807861 33 H 4.122908 4.471186 3.654324 5.449171 5.722877 34 H 2.942297 4.211004 4.673953 4.230542 5.210997 35 H 4.556132 3.776690 4.068893 5.573158 4.937039 36 H 3.387577 2.956001 5.334743 4.162734 3.802208 37 H 4.577970 4.587838 4.291147 5.535427 5.539260 38 H 3.963754 2.855152 4.915684 5.014324 4.169094 39 H 3.354684 1.083650 6.547184 3.873072 2.148700 40 H 2.153640 3.872079 8.654281 1.082662 3.413150 41 H 3.838969 2.167443 8.869979 3.400265 1.083194 42 H 3.333277 4.694915 7.089072 3.995892 5.206253 43 H 7.564719 8.281312 2.213393 8.911495 9.543451 44 H 5.406960 4.676150 8.122743 5.876440 5.192023 45 H 9.247629 9.498338 2.735495 10.612434 10.840043 46 H 7.326543 6.549339 2.672385 8.578557 7.911223 47 H 11.255795 11.134150 4.655521 12.617858 12.511321 48 H 9.758302 8.770105 4.633545 10.981262 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833109 0.000000 23 C 4.757605 8.824163 0.000000 24 C 7.927848 2.536962 9.767618 0.000000 25 C 2.091008 7.699643 5.219119 8.157886 0.000000 26 C 9.012380 3.023591 11.071417 1.401235 9.323978 27 C 8.091209 3.766447 9.712853 1.400757 7.972738 28 C 10.087405 4.405315 12.173993 2.421842 10.196595 29 C 9.271099 4.947936 10.947643 2.421762 8.972945 30 C 10.203519 5.203658 12.117469 2.791816 10.036398 31 C 11.465253 6.617542 13.394561 4.229876 11.154523 32 H 4.770463 4.231075 4.835994 5.697102 5.925077 33 H 3.246416 3.814639 6.102487 4.684906 3.888318 34 H 2.643250 4.438603 5.189320 5.964126 4.134466 35 H 6.320771 4.867914 5.699400 4.860046 6.510002 36 H 5.985955 5.798791 4.305945 6.373718 6.460955 37 H 6.875817 4.679308 5.931986 5.331525 7.535653 38 H 3.771460 5.620914 5.059975 5.619230 3.252260 39 H 4.683273 7.216710 3.372614 7.354128 4.242601 40 H 4.579337 8.521078 2.162895 9.984517 5.827313 41 H 5.644967 9.388105 2.141291 9.781824 5.304731 42 H 1.081180 6.856115 4.882531 8.266371 3.151923 43 H 7.552358 1.079888 9.794413 2.941797 8.485225 44 H 3.135260 8.549779 5.752668 8.770792 1.080467 45 H 9.158651 2.728260 11.316555 2.161788 9.692282 46 H 7.444848 4.029819 8.801533 2.146368 7.209980 47 H 10.962649 5.069675 13.168898 3.406334 11.134096 48 H 9.599297 5.890111 11.099443 3.406529 9.075709 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385771 2.791311 0.000000 29 C 2.790604 1.386805 2.428221 0.000000 30 C 2.407499 2.407915 1.400133 1.399113 0.000000 31 C 3.721723 3.722708 2.455594 2.455492 1.438060 32 H 6.805957 6.151128 8.075770 7.530103 8.391202 33 H 5.786776 4.960623 6.884796 6.204521 7.063421 34 H 6.995888 6.429919 8.227434 7.750846 8.559112 35 H 6.180084 4.658419 7.120039 5.841496 6.974012 36 H 7.649602 6.346275 8.706502 7.581345 8.675832 37 H 6.461971 5.534763 7.555335 6.775313 7.690924 38 H 6.958665 5.260732 7.820218 6.349929 7.554607 39 H 8.744978 6.944577 9.631081 8.024001 9.310157 40 H 11.155502 10.227864 12.390992 11.559709 12.575290 41 H 11.163001 9.422674 12.094967 10.502523 11.794159 42 H 9.281098 8.591411 10.435907 9.826118 10.682547 43 H 2.917305 4.303871 4.247995 5.302250 5.277657 44 H 9.943522 8.441612 10.715239 9.332695 10.435018 45 H 1.084561 3.403872 2.134148 3.875036 3.386271 46 H 3.394207 1.083585 3.874812 2.148920 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155136 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388719 3.331469 0.000000 34 H 9.937600 2.564102 1.782712 0.000000 35 H 8.222604 3.061684 4.264282 4.697645 0.000000 36 H 9.960165 2.503614 4.746102 4.523786 1.777639 37 H 9.003533 2.488691 4.907932 4.832000 1.774799 38 H 8.734644 4.038610 2.564760 3.506026 3.447944 39 H 10.467116 4.296938 4.513416 4.671062 3.443971 40 H 13.940330 4.520138 6.127542 4.696864 6.459944 41 H 12.944521 5.781678 6.577720 6.218637 5.487840 42 H 11.991069 4.678887 3.637564 2.535328 6.706648 43 H 6.619887 5.167464 4.629895 5.200446 5.930501 44 H 11.464892 6.865162 4.777786 5.186227 7.124190 45 H 4.587566 6.826761 5.993747 7.001368 6.635614 46 H 4.601498 5.589881 4.455172 5.928986 3.817866 47 H 2.673791 8.951739 7.780745 9.068383 8.134824 48 H 2.673133 8.066172 6.689100 8.290260 6.070074 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960532 4.799578 0.000000 39 H 3.088052 4.628109 2.393994 0.000000 40 H 4.983720 6.205709 5.989706 4.955669 0.000000 41 H 4.457540 6.227701 4.728987 2.502534 4.297245 42 H 6.207476 6.992282 4.582435 5.347924 4.209769 43 H 6.843353 5.656739 6.599083 8.271661 9.361400 44 H 7.147219 8.296696 3.769612 4.604130 6.602528 45 H 7.949898 6.661534 7.480080 9.249022 11.194653 46 H 5.529244 4.944831 4.338051 5.922124 9.465282 47 H 9.687141 8.461003 8.855059 10.690913 13.299195 48 H 7.836334 7.199010 6.441359 8.002393 11.899752 41 42 43 44 45 41 H 0.000000 42 H 6.129903 0.000000 43 H 10.430313 7.506787 0.000000 44 H 5.508279 4.168240 9.338656 0.000000 45 H 11.601065 9.305462 2.268982 10.391127 0.000000 46 H 8.400467 8.012473 4.772769 7.647356 4.294946 47 H 13.148246 11.264361 4.704724 11.663176 2.461869 48 H 10.447021 10.245018 6.322020 9.320783 4.959181 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893909 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9825145434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000002 -0.000011 0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3138 598. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 0.000000064 -0.000001901 -0.000003968 2 9 0.000000227 -0.000002415 -0.000000683 3 9 0.000000587 0.000001324 0.000000821 4 8 -0.000000366 0.000002231 0.000000869 5 7 0.000001765 0.000000819 0.000002847 6 7 0.000002792 0.000000682 -0.000002226 7 7 0.000003395 0.000000154 0.000003106 8 7 0.000001316 0.000000758 0.000006091 9 7 0.000000248 0.000002334 -0.000001284 10 6 -0.000000298 -0.000000484 0.000000699 11 6 -0.000000253 -0.000000994 -0.000002125 12 6 -0.000001290 -0.000000542 0.000001642 13 6 0.000000538 0.000001229 -0.000002775 14 6 0.000000039 0.000000074 -0.000003845 15 6 -0.000001414 -0.000002593 0.000002687 16 6 -0.000002549 -0.000001687 0.000001437 17 6 0.000000519 0.000002053 0.000001404 18 6 -0.000002511 -0.000000242 -0.000002825 19 6 0.000002708 -0.000000525 0.000002187 20 6 -0.000001642 0.000001825 0.000001385 21 6 -0.000002508 -0.000004678 0.000002486 22 6 0.000002162 -0.000003915 -0.000000908 23 6 -0.000000959 0.000001347 -0.000002941 24 6 0.000000775 -0.000000393 -0.000001260 25 6 -0.000004058 -0.000002580 0.000006399 26 6 0.000001151 -0.000000767 -0.000001385 27 6 -0.000000504 0.000001255 -0.000001646 28 6 -0.000000390 -0.000001106 0.000000055 29 6 -0.000000010 0.000001936 -0.000000167 30 6 0.000000343 0.000001271 -0.000002981 31 6 -0.000001525 0.000003021 0.000000715 32 1 0.000000815 -0.000001127 -0.000002138 33 1 0.000000378 -0.000001733 0.000000925 34 1 0.000000847 -0.000002103 0.000000824 35 1 -0.000000161 0.000002158 -0.000002054 36 1 0.000000129 0.000001589 -0.000002760 37 1 -0.000000029 0.000000850 -0.000003788 38 1 -0.000000605 0.000001457 0.000001841 39 1 -0.000000211 0.000002950 0.000000844 40 1 -0.000000234 -0.000001618 -0.000000593 41 1 -0.000000660 0.000003476 0.000000613 42 1 0.000000424 -0.000002394 0.000003501 43 1 0.000000716 -0.000004028 -0.000002029 44 1 0.000000123 0.000000780 0.000005887 45 1 0.000000389 -0.000002230 -0.000002323 46 1 -0.000000096 0.000002028 -0.000000254 47 1 0.000000350 -0.000000947 -0.000001959 48 1 -0.000000529 0.000003401 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006399 RMS 0.000002020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002332 RMS 0.000000555 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= -7.41D-10 DEPred=-6.91D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.80D-04 DXMaxT set to 7.61D-02 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00264 0.00435 0.00518 0.00746 Eigenvalues --- 0.00884 0.00972 0.01331 0.01398 0.01523 Eigenvalues --- 0.01634 0.01795 0.01812 0.02054 0.02085 Eigenvalues --- 0.02100 0.02147 0.02152 0.02180 0.02184 Eigenvalues --- 0.02185 0.02196 0.02205 0.02209 0.02213 Eigenvalues --- 0.02236 0.02254 0.02273 0.02281 0.02298 Eigenvalues --- 0.02414 0.02501 0.02564 0.02799 0.03197 Eigenvalues --- 0.04009 0.04874 0.05019 0.05198 0.05567 Eigenvalues --- 0.05644 0.05720 0.05825 0.06818 0.07079 Eigenvalues --- 0.07581 0.08119 0.08456 0.09291 0.12614 Eigenvalues --- 0.14804 0.15429 0.15918 0.15953 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16019 0.16067 0.16135 0.16433 0.17149 Eigenvalues --- 0.17429 0.19295 0.20394 0.21338 0.21997 Eigenvalues --- 0.22509 0.22742 0.23474 0.23924 0.24117 Eigenvalues --- 0.24294 0.24637 0.24879 0.24969 0.25029 Eigenvalues --- 0.25198 0.25374 0.26009 0.26159 0.27388 Eigenvalues --- 0.28325 0.28628 0.29387 0.30288 0.31474 Eigenvalues --- 0.32230 0.32839 0.33535 0.34026 0.34533 Eigenvalues --- 0.34536 0.34571 0.34654 0.34891 0.35211 Eigenvalues --- 0.35466 0.35478 0.35532 0.35561 0.35608 Eigenvalues --- 0.35638 0.35718 0.35902 0.36097 0.36269 Eigenvalues --- 0.37025 0.39904 0.40383 0.41899 0.42611 Eigenvalues --- 0.43112 0.43603 0.44427 0.45796 0.46409 Eigenvalues --- 0.46693 0.47003 0.47265 0.47524 0.47635 Eigenvalues --- 0.48154 0.49254 0.49378 0.51368 0.52605 Eigenvalues --- 0.53061 0.53515 0.55149 0.56772 0.61290 Eigenvalues --- 0.63694 0.66559 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.96605617D-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= 1.54557399D-03 Quartic linear search produced a step of 0.01835. Iteration 1 RMS(Cart)= 0.00004799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29749 -0.00000 -0.00000 -0.00001 -0.00001 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65900 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44911 0.00000 0.00000 0.00000 0.00000 2.44911 R11 2.60887 -0.00000 -0.00000 -0.00001 -0.00001 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00001 2.89471 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61511 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78744 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62050 0.00000 0.00000 0.00000 0.00000 2.62050 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26388 -0.00000 -0.00000 -0.00001 -0.00001 2.26387 A6 1.95050 -0.00000 -0.00000 0.00000 0.00000 1.95050 A7 1.79304 -0.00000 0.00000 -0.00001 -0.00001 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92122 0.00000 -0.00000 0.00000 0.00000 1.92122 A13 1.91067 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92858 0.00000 -0.00000 -0.00000 -0.00000 1.92858 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92074 -0.00000 -0.00000 -0.00000 -0.00000 1.92074 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87785 0.00000 0.00000 0.00000 0.00000 1.87785 A24 1.89350 -0.00000 0.00000 -0.00000 -0.00000 1.89350 A25 1.95325 0.00000 -0.00000 -0.00000 -0.00000 1.95325 A26 1.91152 -0.00000 -0.00000 0.00000 0.00000 1.91153 A27 2.13258 0.00000 -0.00000 -0.00001 -0.00001 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90330 0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11400 0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18045 -0.00000 0.00000 -0.00000 -0.00000 2.18045 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.16000 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09299 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 -0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11483 0.00000 -0.00000 0.00000 0.00000 2.11483 A50 2.12609 -0.00000 0.00000 -0.00000 -0.00000 2.12609 A51 2.06710 0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00001 0.00001 2.13953 A56 2.21831 -0.00000 -0.00000 -0.00001 -0.00001 2.21831 A57 1.92133 -0.00000 -0.00000 -0.00000 -0.00001 1.92132 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10998 A59 2.25184 0.00000 0.00000 0.00000 0.00000 2.25184 A60 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08214 0.00000 -0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 -0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 -0.00000 0.00000 0.00000 2.00121 A67 2.12470 -0.00000 0.00000 -0.00001 -0.00001 2.12469 A68 2.15726 -0.00000 0.00000 0.00000 0.00000 2.15726 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 -0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07653 A74 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 -0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 -0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 -0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 -0.00000 0.00000 0.00000 2.09207 A84 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14148 A85 3.14153 0.00000 -0.00000 -0.00001 -0.00001 3.14152 D1 0.00627 -0.00000 0.00000 -0.00002 -0.00002 0.00625 D2 -3.13741 -0.00000 0.00000 -0.00002 -0.00002 -3.13744 D3 -0.00625 0.00000 -0.00000 0.00003 0.00003 -0.00623 D4 3.12637 0.00000 0.00000 0.00002 0.00002 3.12639 D5 -2.89691 -0.00000 0.00000 0.00001 0.00002 -2.89690 D6 -0.81804 0.00000 0.00000 0.00001 0.00002 -0.81803 D7 1.30441 -0.00000 0.00000 0.00001 0.00001 1.30443 D8 3.02897 -0.00000 0.00000 -0.00004 -0.00003 3.02894 D9 0.01425 -0.00000 0.00000 -0.00001 -0.00001 0.01424 D10 -1.02034 0.00000 -0.00000 -0.00001 -0.00002 -1.02036 D11 1.05651 -0.00000 -0.00000 -0.00001 -0.00002 1.05650 D12 3.12627 0.00000 -0.00000 -0.00001 -0.00001 3.12626 D13 1.96568 -0.00000 -0.00000 -0.00004 -0.00004 1.96564 D14 -2.24064 -0.00000 -0.00000 -0.00004 -0.00004 -2.24069 D15 -0.17089 -0.00000 -0.00000 -0.00004 -0.00004 -0.17093 D16 -0.02009 -0.00000 -0.00000 -0.00001 -0.00001 -0.02010 D17 3.12829 0.00000 -0.00000 0.00001 0.00001 3.12830 D18 -3.01902 0.00000 0.00000 0.00001 0.00001 -3.01901 D19 0.12936 0.00000 -0.00000 0.00004 0.00004 0.12939 D20 -0.00435 0.00000 -0.00000 0.00001 0.00001 -0.00434 D21 3.13942 0.00000 -0.00000 0.00001 0.00001 3.13943 D22 -0.00068 0.00000 -0.00000 0.00001 0.00001 -0.00067 D23 -3.13475 -0.00000 -0.00000 -0.00001 -0.00001 -3.13476 D24 -0.00422 0.00000 -0.00000 0.00003 0.00003 -0.00418 D25 3.13212 -0.00000 0.00000 -0.00001 -0.00001 3.13211 D26 0.01615 0.00000 -0.00000 0.00003 0.00003 0.01618 D27 -3.13261 0.00000 -0.00000 0.00001 0.00001 -3.13260 D28 -0.00731 -0.00000 0.00000 -0.00004 -0.00004 -0.00735 D29 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D30 -0.92498 -0.00000 0.00000 0.00001 0.00001 -0.92496 D31 1.22747 -0.00000 0.00000 0.00001 0.00001 1.22748 D32 -3.00605 -0.00000 0.00000 0.00001 0.00001 -3.00604 D33 -2.99103 0.00000 0.00000 0.00001 0.00001 -2.99102 D34 -0.83859 0.00000 0.00000 0.00001 0.00001 -0.83858 D35 1.21108 0.00000 0.00000 0.00001 0.00001 1.21109 D36 1.16896 -0.00000 0.00000 0.00001 0.00002 1.16897 D37 -2.96179 -0.00000 0.00000 0.00002 0.00002 -2.96177 D38 -0.91211 -0.00000 0.00000 0.00001 0.00001 -0.91210 D39 1.29117 -0.00000 -0.00000 -0.00000 -0.00000 1.29116 D40 -0.78928 -0.00000 -0.00000 -0.00000 -0.00000 -0.78929 D41 -2.90029 -0.00000 -0.00000 -0.00000 -0.00000 -2.90029 D42 -2.94437 0.00000 -0.00000 -0.00000 -0.00000 -2.94437 D43 1.25837 0.00000 -0.00000 -0.00000 -0.00000 1.25837 D44 -0.85263 -0.00000 -0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83186 0.00000 -0.00000 0.00000 0.00000 -0.83186 D46 -2.91231 0.00000 -0.00000 -0.00000 -0.00000 -2.91231 D47 1.25987 0.00000 -0.00000 -0.00000 -0.00000 1.25987 D48 -3.04127 0.00000 -0.00000 -0.00001 -0.00001 -3.04128 D49 0.10202 0.00000 -0.00000 -0.00002 -0.00002 0.10201 D50 1.18382 0.00000 -0.00000 -0.00001 -0.00001 1.18381 D51 -1.95607 -0.00000 -0.00000 -0.00002 -0.00002 -1.95609 D52 -0.93494 -0.00000 -0.00000 -0.00001 -0.00001 -0.93495 D53 2.20835 -0.00000 -0.00000 -0.00002 -0.00002 2.20833 D54 1.10694 0.00000 0.00000 0.00003 0.00003 1.10697 D55 -0.99401 0.00000 0.00000 0.00003 0.00003 -0.99398 D56 -3.08678 0.00000 0.00000 0.00003 0.00003 -3.08675 D57 -1.06132 0.00000 0.00000 0.00003 0.00003 -1.06129 D58 3.12091 0.00000 0.00000 0.00003 0.00003 3.12094 D59 1.02814 -0.00000 0.00000 0.00003 0.00003 1.02817 D60 -3.12777 0.00000 0.00000 0.00003 0.00003 -3.12774 D61 1.05446 0.00000 0.00000 0.00003 0.00003 1.05449 D62 -1.03831 0.00000 0.00000 0.00003 0.00003 -1.03828 D63 1.86203 -0.00000 0.00000 0.00002 0.00002 1.86204 D64 -1.28190 -0.00000 0.00000 0.00002 0.00002 -1.28188 D65 -2.25748 0.00000 0.00000 0.00002 0.00002 -2.25746 D66 0.88178 0.00000 0.00000 0.00002 0.00002 0.88180 D67 -0.17288 0.00000 0.00000 0.00002 0.00002 -0.17286 D68 2.96638 0.00000 0.00000 0.00002 0.00002 2.96640 D69 0.00785 -0.00000 -0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D71 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D72 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 -0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 -0.00000 -0.00000 -0.00000 -3.13262 D77 3.13610 0.00000 -0.00000 -0.00000 -0.00000 3.13609 D78 -0.00377 0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 -0.00000 -0.00000 -0.00000 -0.00723 D85 0.00535 -0.00000 0.00000 -0.00003 -0.00002 0.00532 D86 -3.12634 -0.00000 -0.00000 -0.00002 -0.00002 -3.12636 D87 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D88 0.00709 0.00000 -0.00000 0.00001 0.00001 0.00709 D89 -2.95559 -0.00000 -0.00000 -0.00008 -0.00009 -2.95567 D90 0.18612 -0.00000 -0.00000 -0.00008 -0.00009 0.18603 D91 0.19448 -0.00000 -0.00000 -0.00011 -0.00011 0.19437 D92 -2.94701 -0.00000 -0.00000 -0.00010 -0.00011 -2.94711 D93 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D96 3.13854 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D99 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 -0.00000 -0.00000 -0.00000 -3.13327 D102 0.02162 -0.00000 -0.00000 -0.00001 -0.00001 0.02162 D103 0.00822 -0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12008 -0.00000 -0.00000 -0.00001 -0.00001 -3.12009 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 -0.00000 0.00000 0.00000 0.00000 -0.00653 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D111 3.12401 0.00000 0.00000 0.00001 0.00001 3.12402 D112 -0.01092 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13947 -0.00000 -0.00000 -0.00001 -0.00001 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00211 0.00000 0.00000 0.00000 0.00000 -0.00211 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.267232D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755218 -1.554378 2.612616 2 9 0 -3.554091 -0.918770 1.742608 3 9 0 -6.940566 -0.985329 -1.485609 4 8 0 -0.784127 0.303275 -1.225363 5 7 0 -2.199466 2.004267 0.782192 6 7 0 1.568145 -1.038737 0.239113 7 7 0 -1.991286 2.741544 -0.328142 8 7 0 -3.824252 3.467396 0.764440 9 7 0 8.693698 0.786838 -1.728456 10 6 0 -1.506147 -0.181104 -0.119045 11 6 0 -0.868134 -1.540070 0.288627 12 6 0 -1.384170 0.833174 1.043617 13 6 0 -2.976537 -0.398028 -0.489648 14 6 0 -0.782426 -2.491897 -0.907142 15 6 0 0.497497 -1.352348 0.898671 16 6 0 -3.934369 -0.761392 0.455057 17 6 0 -3.421683 -0.240946 -1.802853 18 6 0 2.667391 -0.934161 1.067759 19 6 0 -5.270295 -0.964717 0.156710 20 6 0 -4.753971 -0.436145 -2.156016 21 6 0 -3.301302 2.439602 1.411870 22 6 0 2.413722 -1.176010 2.390432 23 6 0 -5.653396 -0.794720 -1.165145 24 6 0 3.971991 -0.574255 0.481015 25 6 0 -2.989345 3.607861 -0.294049 26 6 0 5.156444 -0.667386 1.223888 27 6 0 4.031427 -0.129692 -0.845993 28 6 0 6.373274 -0.316182 0.661451 29 6 0 5.243941 0.222511 -1.419574 30 6 0 6.418299 0.131056 -0.664568 31 6 0 7.678718 0.494307 -1.253979 32 1 0 -1.521196 -1.971808 1.054350 33 1 0 -0.339213 1.142117 1.125795 34 1 0 -1.713650 0.407246 1.991214 35 1 0 -0.121863 -2.073047 -1.666959 36 1 0 -1.771679 -2.650029 -1.342612 37 1 0 -0.383970 -3.456970 -0.587157 38 1 0 -1.023639 1.239193 -1.344042 39 1 0 -2.696398 0.033087 -2.559929 40 1 0 -5.980213 -1.242370 0.925529 41 1 0 -5.096676 -0.315201 -3.176426 42 1 0 -3.668867 1.986926 2.322327 43 1 0 3.092671 -1.145327 3.229625 44 1 0 -3.111326 4.364600 -1.055545 45 1 0 5.134149 -1.028288 2.246396 46 1 0 3.113974 -0.062268 -1.418609 47 1 0 7.288016 -0.391403 1.238418 48 1 0 5.287279 0.568795 -2.446081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441965 0.000000 3 F 8.737526 4.679106 0.000000 4 O 4.533271 4.239687 6.295233 0.000000 5 N 4.974391 3.361778 6.046374 2.987781 0.000000 6 N 2.561299 5.339681 8.681917 3.078778 4.873367 7 N 5.886110 4.486453 6.302752 2.864855 1.348984 8 N 7.043118 4.502027 5.882252 4.818022 2.186547 9 N 9.345890 12.843898 15.736256 9.503479 11.244844 10 C 3.802845 2.864259 5.661023 1.407080 2.463487 11 C 2.834855 3.116799 6.350597 2.386869 3.818164 12 C 3.569194 2.875143 6.370044 2.406058 1.450693 13 C 4.988706 2.363833 4.129211 2.416560 2.827090 14 C 3.953732 4.144639 6.366087 2.813229 5.007729 15 C 1.744949 4.161200 7.819480 2.982477 4.307441 16 C 5.222654 1.351728 3.585185 3.725768 3.281125 17 C 6.218358 3.612101 3.610718 2.754337 3.635555 18 C 2.535283 6.257994 9.941586 4.324654 5.692294 19 C 6.533451 2.337208 2.342529 4.862471 4.316953 20 C 7.371667 4.107543 2.352072 4.143973 4.595017 21 C 5.817991 3.384073 5.776658 4.225524 1.341660 22 C 1.715565 6.008380 10.127327 5.048614 5.829417 23 C 7.477894 3.588524 1.340087 4.991893 4.853461 24 C 3.981456 7.638862 11.095967 5.128591 6.695250 25 C 7.008507 4.995727 6.174897 4.080517 2.086556 26 C 4.699586 8.729586 12.400811 6.498569 7.838510 27 C 4.972450 8.053793 11.023876 4.849840 6.784453 28 C 6.074762 10.004229 13.502443 7.427799 8.882057 29 C 6.290033 9.418454 12.244404 6.031736 7.964090 30 C 6.756560 10.312380 13.430551 7.226278 8.936885 31 C 8.190392 11.711205 14.695797 8.465050 10.198260 32 H 2.790073 2.390658 6.065814 3.303993 4.042684 33 H 3.267951 3.868223 7.411026 2.535655 2.078920 34 H 3.213941 2.281960 6.430257 3.349805 2.061123 35 H 4.399210 4.973700 6.907295 2.506094 5.190305 36 H 4.819698 3.961418 5.432225 3.116249 5.134225 37 H 3.893091 4.681872 7.064359 3.834955 5.915764 38 H 5.159798 4.537333 6.322860 0.973341 2.547308 39 H 6.417860 4.489265 4.494918 2.347520 3.911812 40 H 6.950514 2.580388 2.608052 5.832209 4.985504 41 H 8.324256 5.190449 2.589954 4.773597 5.426271 42 H 5.674296 2.965184 5.834269 4.872628 2.128721 43 H 2.451878 6.814835 11.087149 6.080701 6.626959 44 H 7.964915 5.994972 6.593160 4.683914 3.127289 45 H 4.425599 8.703523 12.638372 6.989433 8.069833 46 H 4.903152 7.428996 10.097044 3.919969 6.111198 47 H 6.776310 10.866627 14.499159 8.468311 9.795902 48 H 7.116028 9.895846 12.363575 6.198599 8.278507 6 7 8 9 10 6 N 0.000000 7 N 5.223203 0.000000 8 N 7.046924 2.253965 0.000000 9 N 7.614299 10.952198 13.042200 0.000000 10 C 3.211710 2.970008 4.411996 10.371304 0.000000 11 C 2.487819 4.469238 5.834358 10.045484 1.555650 12 C 3.587122 2.427383 3.601536 10.452271 1.547714 13 C 4.647121 3.294497 4.151247 11.795462 1.531813 14 C 2.991783 5.402360 6.896381 10.060894 2.546495 15 C 1.296015 4.945611 6.474988 8.868800 2.534196 16 C 5.513729 4.081609 4.241520 12.908633 2.561755 17 C 5.450182 3.621610 4.528229 12.159126 2.551092 18 C 1.380554 6.096115 7.849021 6.862728 4.403863 19 C 6.839337 4.972258 4.701489 14.199116 3.854725 20 C 6.787409 4.590344 4.962970 13.509933 3.842221 21 C 6.098009 2.198852 1.322499 12.508928 3.526242 22 C 2.315603 6.491685 7.944645 7.762481 4.759484 23 C 7.360852 5.159146 5.023415 14.444991 4.320941 24 C 2.460230 6.870948 8.786164 5.387843 5.524910 25 C 6.530379 1.322040 1.355433 12.104098 4.072684 26 C 3.739461 8.069675 9.897496 4.831487 6.813960 27 C 2.841052 6.692178 8.788870 4.832757 5.585322 28 C 4.877471 8.960740 10.877298 3.508942 7.919135 29 C 4.225335 7.738557 9.875794 3.509231 6.886070 30 C 5.070409 8.811864 10.866604 2.596025 7.949332 31 C 6.474461 9.970769 12.051207 1.157966 9.279332 32 H 3.328553 4.934365 5.913802 10.940667 2.140959 33 H 3.029908 2.720559 4.205115 9.479792 2.159230 34 H 3.991354 3.302339 3.914605 11.058613 2.200547 35 H 2.749370 5.335490 7.093369 9.268055 2.809222 36 H 4.031444 5.490577 6.787901 11.022025 2.768251 37 H 3.215794 6.408754 7.849153 10.085461 3.494240 38 H 3.796405 2.055590 4.153795 9.735453 1.936665 39 H 5.212464 3.579637 4.911004 11.445251 2.724058 40 H 7.582239 5.775361 5.182278 15.049418 4.715368 41 H 7.523912 5.205752 5.608701 13.909907 4.717781 42 H 6.396930 3.226253 2.154749 13.064534 3.916377 43 H 3.358377 7.322027 8.671687 7.725757 5.769960 44 H 7.264271 2.101884 2.150717 12.353614 4.910911 45 H 4.092148 8.462370 10.132143 5.636002 7.099758 46 H 2.468020 5.925720 8.084752 5.652460 4.800886 47 H 5.842480 9.918412 11.772743 3.488055 8.900799 48 H 4.860697 7.885684 10.086095 3.488011 7.219977 11 12 13 14 15 11 C 0.000000 12 C 2.543342 0.000000 13 C 2.520979 2.530294 0.000000 14 C 1.530747 3.901751 3.061489 0.000000 15 C 1.507429 2.887592 3.860967 2.489525 0.000000 16 C 3.167938 3.064728 1.393536 3.845124 4.493045 17 C 3.547200 3.661637 1.395470 3.582563 4.888090 18 C 3.670709 4.420317 5.879360 4.269427 2.216283 19 C 4.441559 4.372754 2.449539 4.858501 5.828223 20 C 4.721722 4.817092 2.436700 4.643164 6.143977 21 C 4.797892 2.528164 3.431237 6.003519 5.391951 22 C 3.914167 4.502746 6.160764 4.777124 2.434823 23 C 5.056455 5.074934 2.789128 5.164623 6.511818 24 C 4.939294 5.566493 7.018211 5.311197 3.584965 25 C 5.598235 3.473445 4.010682 6.515630 6.179347 26 C 6.158882 6.712959 8.315897 6.568128 4.720246 27 C 5.223240 5.816050 7.022147 5.362549 4.126427 28 C 7.353564 7.851434 9.420759 7.641876 5.971153 29 C 6.586509 7.097329 8.296148 6.629305 5.512093 30 C 7.536137 8.018067 9.411348 7.667409 6.300802 31 C 8.920034 9.355732 10.719838 8.979347 7.721009 32 H 1.095089 2.808348 2.641729 2.159567 2.117331 33 H 2.859149 1.092765 3.455022 4.187521 2.640838 34 H 2.721348 1.089914 2.897935 4.203889 3.029686 35 H 2.159931 4.169743 3.512963 1.090458 2.735958 36 H 2.170102 4.239923 2.692720 1.092365 3.443324 37 H 2.162388 4.697357 4.010990 1.092027 2.722885 38 H 3.227087 2.448621 2.687804 3.764319 3.749627 39 H 3.732512 3.917605 2.133167 3.573589 4.907373 40 H 5.160196 5.044347 3.426034 5.651283 6.478699 41 H 5.602451 5.736743 3.423540 5.338577 6.998347 42 H 4.941633 2.861133 3.751603 6.230640 5.525951 43 H 4.949067 5.360523 7.157285 5.826016 3.494443 44 H 6.457850 4.456514 4.798023 7.242745 7.037475 45 H 6.334208 6.884781 8.582913 6.862421 4.839413 46 H 4.577744 5.205543 6.170091 4.620241 3.725593 47 H 8.291219 8.760385 10.409001 8.610896 6.866585 48 H 7.057978 7.533666 8.547106 6.969755 6.149810 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632381 6.767406 0.000000 19 C 1.383853 2.789462 7.989856 0.000000 20 C 2.755945 1.392055 8.106624 2.427897 0.000000 21 C 3.400387 4.187395 6.864836 4.128166 4.807284 22 C 6.649499 7.246374 1.368322 8.004890 8.520177 23 C 2.362461 2.386185 8.616310 1.386711 1.385412 24 C 7.908617 7.745552 1.475053 9.256213 9.116766 25 C 4.532615 4.156528 7.381270 5.129755 4.789030 26 C 9.123750 9.106442 2.508173 10.485426 10.473469 27 C 8.096029 7.515106 2.483991 9.392801 8.887817 28 C 10.319318 10.100478 3.778963 11.672535 11.479029 29 C 9.419324 8.686468 3.763419 10.697819 10.046612 30 C 10.451208 9.912585 4.266727 11.768536 11.285644 31 C 11.805142 11.138257 5.704769 13.107087 12.500047 32 H 2.765440 3.843351 4.315224 3.984436 4.807863 33 H 4.122909 4.471181 3.654308 5.449169 5.722873 34 H 2.942293 4.210995 4.673934 4.230533 5.210986 35 H 4.556159 3.776754 4.068867 5.573196 4.937109 36 H 3.387593 2.956013 5.334738 4.162758 3.802233 37 H 4.577956 4.587856 4.291167 5.535416 5.539279 38 H 3.963766 2.855159 4.915684 5.014335 4.169105 39 H 3.354685 1.083650 6.547207 3.873072 2.148704 40 H 2.153640 3.872079 8.654263 1.082662 3.413150 41 H 3.838972 2.167444 8.870002 3.400266 1.083194 42 H 3.333233 4.694851 7.089066 3.995831 5.206177 43 H 7.564715 8.281337 2.213395 8.911488 9.543472 44 H 5.406950 4.676093 8.122737 5.876421 5.191962 45 H 9.247602 9.498347 2.735497 10.612412 10.840055 46 H 7.326564 6.549381 2.672388 8.578578 7.911265 47 H 11.255774 11.134164 4.655522 12.617842 12.511340 48 H 9.758318 8.770145 4.633547 10.981281 10.095580 21 22 23 24 25 21 C 0.000000 22 C 6.833135 0.000000 23 C 4.757541 8.824166 0.000000 24 C 7.927838 2.536964 9.767627 0.000000 25 C 2.091006 7.699675 5.219070 8.157881 0.000000 26 C 9.012335 3.023582 11.071420 1.401236 9.323934 27 C 8.091238 3.766457 9.712874 1.400757 7.972778 28 C 10.087363 4.405308 12.173999 2.421843 10.196555 29 C 9.271124 4.947943 10.947668 2.421762 8.972981 30 C 10.203510 5.203661 12.117486 2.791818 10.036395 31 C 11.465241 6.617543 13.394579 4.229877 11.154517 32 H 4.770444 4.231074 4.835987 5.697102 5.925061 33 H 3.246425 3.814666 6.102482 4.684886 3.888322 34 H 2.643246 4.438612 5.189309 5.964106 4.134460 35 H 6.320761 4.867883 5.699456 4.860022 6.509996 36 H 5.985922 5.798787 4.305972 6.373711 6.460912 37 H 6.875790 4.679305 5.931989 5.331551 7.535631 38 H 3.771442 5.620939 5.059985 5.619230 3.252241 39 H 4.683206 7.216739 3.372614 7.354157 4.242528 40 H 4.579302 8.521061 2.162896 9.984505 5.827298 41 H 5.644889 9.388129 2.141290 9.781856 5.304654 42 H 1.081180 6.856143 4.882455 8.266364 3.151920 43 H 7.552405 1.079888 9.794417 2.941799 8.485280 44 H 3.135258 8.549811 5.752626 8.770786 1.080467 45 H 9.158577 2.728240 11.316550 2.161788 9.692208 46 H 7.444913 4.029835 8.801563 2.146368 7.210062 47 H 10.962587 5.069663 13.168900 3.406334 11.134034 48 H 9.599344 5.890121 11.099475 3.406528 9.075774 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790602 1.386806 2.428220 0.000000 30 C 2.407499 2.407917 1.400134 1.399113 0.000000 31 C 3.721723 3.722709 2.455596 2.455491 1.438059 32 H 6.805964 6.151124 8.075775 7.530101 8.391204 33 H 5.786724 4.960639 6.884747 6.204529 7.063400 34 H 6.995843 6.429927 8.227391 7.750850 8.559092 35 H 6.180081 4.658372 7.120034 5.841458 6.973993 36 H 7.649620 6.346240 8.706513 7.581314 8.675824 37 H 6.462032 5.534755 7.555391 6.775314 7.690955 38 H 6.958645 5.260760 7.820200 6.349953 7.554608 39 H 8.745002 6.944617 9.631108 8.024043 9.310193 40 H 11.155481 10.227868 12.390973 11.559715 12.575286 41 H 11.163031 9.422717 12.095002 10.502572 11.794203 42 H 9.281059 8.591440 10.435871 9.826144 10.682542 43 H 2.917288 4.303887 4.247983 5.302262 5.277660 44 H 9.943476 8.441652 10.715197 9.332733 10.435014 45 H 1.084560 3.403872 2.134146 3.875034 3.386271 46 H 3.394207 1.083584 3.874812 2.148920 3.394778 47 H 2.149413 3.875388 1.084112 3.408820 2.156554 48 H 3.874781 2.150657 3.408713 1.084208 2.155136 31 32 33 34 35 31 C 0.000000 32 H 9.800436 0.000000 33 H 8.388695 3.331474 0.000000 34 H 9.937577 2.564108 1.782712 0.000000 35 H 8.222586 3.061683 4.264269 4.697645 0.000000 36 H 9.960156 2.503628 4.746089 4.523792 1.777639 37 H 9.003566 2.488681 4.907933 4.831999 1.774800 38 H 8.734643 4.038610 2.564752 3.506021 3.447957 39 H 10.467152 4.296943 4.513406 4.671049 3.444042 40 H 13.940327 4.520122 6.127541 4.696858 6.459976 41 H 12.944566 5.781684 6.577714 6.218625 5.487921 42 H 11.991062 4.678871 3.637579 2.535330 6.706639 43 H 6.619889 5.167462 4.629938 5.200468 5.930465 44 H 11.464885 6.865146 4.777787 5.186221 7.124185 45 H 4.587566 6.826773 5.993672 7.001302 6.635626 46 H 4.601496 5.589873 4.455226 5.929021 3.817794 47 H 2.673794 8.951747 7.780680 9.068326 8.134829 48 H 2.673132 8.066165 6.689126 8.290277 6.070023 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960506 4.799583 0.000000 39 H 3.088054 4.628137 2.393992 0.000000 40 H 4.983747 6.205692 5.989719 4.955669 0.000000 41 H 4.457566 6.227730 4.728996 2.502540 4.297245 42 H 6.207451 6.992256 4.582422 5.347860 4.209717 43 H 6.843345 5.656726 6.599118 8.271693 9.361383 44 H 7.147172 8.296675 3.769594 4.604057 6.602520 45 H 7.949936 6.661619 7.480045 9.249041 11.194622 46 H 5.529185 4.944788 4.338111 5.922173 9.465298 47 H 9.687165 8.461075 8.855029 10.690938 13.299171 48 H 7.836284 7.198990 6.441398 8.002440 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129821 0.000000 43 H 10.430340 7.506836 0.000000 44 H 5.508202 4.168237 9.338712 0.000000 45 H 11.601089 9.305395 2.268936 10.391050 0.000000 46 H 8.400516 8.012536 4.772793 7.647440 4.294947 47 H 13.148279 11.264305 4.704702 11.663110 2.461866 48 H 10.447075 10.245064 6.322037 9.320852 4.959180 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485396 4.301216 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893932 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9839533119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 -0.000002 0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000001729 -0.000004003 -0.000001800 2 9 0.000000186 -0.000002560 -0.000000064 3 9 0.000000937 0.000001407 0.000000649 4 8 -0.000000915 0.000001822 0.000001585 5 7 0.000002871 -0.000000710 0.000003668 6 7 0.000001031 -0.000000145 -0.000002745 7 7 -0.000001683 -0.000001229 0.000002903 8 7 -0.000002043 -0.000002811 0.000003843 9 7 0.000000459 0.000002163 -0.000001348 10 6 -0.000001013 0.000000470 -0.000000666 11 6 0.000000181 -0.000001539 -0.000002058 12 6 -0.000000931 -0.000001321 0.000001652 13 6 0.000001612 0.000000894 0.000000010 14 6 0.000000196 0.000001320 -0.000002848 15 6 -0.000001180 -0.000001099 -0.000000257 16 6 -0.000001584 -0.000001025 -0.000000755 17 6 -0.000000121 0.000001893 0.000000821 18 6 0.000000426 -0.000001758 -0.000001548 19 6 0.000001936 -0.000000669 0.000001787 20 6 -0.000000150 0.000002303 0.000000961 21 6 -0.000001285 -0.000001557 0.000003946 22 6 0.000000058 -0.000001868 -0.000002045 23 6 -0.000002004 0.000000894 -0.000001455 24 6 0.000000169 -0.000000231 -0.000001321 25 6 0.000001432 0.000002240 0.000006638 26 6 -0.000000046 -0.000001211 -0.000001333 27 6 0.000000017 0.000001192 -0.000000518 28 6 0.000000956 -0.000000387 -0.000001302 29 6 -0.000000445 0.000002258 -0.000001163 30 6 -0.000000249 0.000000603 -0.000001525 31 6 -0.000001400 0.000003347 0.000000698 32 1 0.000000732 -0.000001184 -0.000002358 33 1 0.000000204 -0.000001541 0.000000971 34 1 0.000000942 -0.000002139 0.000001007 35 1 -0.000000191 0.000001969 -0.000002326 36 1 0.000000034 0.000001525 -0.000002723 37 1 0.000000136 0.000000638 -0.000003827 38 1 -0.000000613 0.000001110 0.000001836 39 1 -0.000000493 0.000002935 0.000000450 40 1 -0.000000204 -0.000001565 -0.000000737 41 1 -0.000000670 0.000003423 0.000000628 42 1 0.000000955 -0.000003005 0.000003412 43 1 0.000000459 -0.000003788 -0.000001733 44 1 -0.000000344 0.000000883 0.000005822 45 1 0.000000491 -0.000002210 -0.000002335 46 1 -0.000000388 0.000001960 -0.000000431 47 1 0.000000170 -0.000000977 -0.000002022 48 1 -0.000000371 0.000003284 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001647 RMS 0.000000401 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= -2.67D-10 DEPred=-3.27D-10 R= 8.18D-01 Trust test= 8.18D-01 RLast= 2.66D-04 DXMaxT set to 7.61D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00259 0.00435 0.00521 0.00736 Eigenvalues --- 0.00838 0.00930 0.01331 0.01341 0.01509 Eigenvalues --- 0.01558 0.01797 0.01816 0.02060 0.02085 Eigenvalues --- 0.02099 0.02147 0.02152 0.02181 0.02184 Eigenvalues --- 0.02186 0.02198 0.02207 0.02210 0.02214 Eigenvalues --- 0.02237 0.02255 0.02273 0.02281 0.02300 Eigenvalues --- 0.02422 0.02501 0.02532 0.02799 0.03966 Eigenvalues --- 0.04663 0.04886 0.05186 0.05499 0.05646 Eigenvalues --- 0.05718 0.05821 0.05887 0.06821 0.07104 Eigenvalues --- 0.07581 0.08106 0.08427 0.09255 0.12507 Eigenvalues --- 0.14759 0.15504 0.15930 0.15986 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16015 Eigenvalues --- 0.16022 0.16061 0.16179 0.16639 0.17138 Eigenvalues --- 0.17386 0.19337 0.20345 0.21950 0.22060 Eigenvalues --- 0.22560 0.22775 0.23435 0.23964 0.24099 Eigenvalues --- 0.24321 0.24581 0.24883 0.24953 0.25016 Eigenvalues --- 0.25201 0.25454 0.26007 0.26141 0.27427 Eigenvalues --- 0.28308 0.28686 0.29408 0.30716 0.31540 Eigenvalues --- 0.32406 0.33083 0.33954 0.34045 0.34530 Eigenvalues --- 0.34567 0.34593 0.34792 0.34919 0.35170 Eigenvalues --- 0.35464 0.35478 0.35521 0.35575 0.35624 Eigenvalues --- 0.35701 0.35834 0.35927 0.36147 0.36384 Eigenvalues --- 0.37078 0.39874 0.40030 0.41899 0.42620 Eigenvalues --- 0.43044 0.43800 0.44350 0.45812 0.46283 Eigenvalues --- 0.46705 0.46889 0.47247 0.47518 0.47617 Eigenvalues --- 0.48054 0.49392 0.49591 0.50787 0.52709 Eigenvalues --- 0.53176 0.53809 0.55381 0.56762 0.61063 Eigenvalues --- 0.63979 0.66148 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.76418661D-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= 1.28242052D-03 Quartic linear search produced a step of -0.17211. Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00001 -0.00001 3.29747 R2 3.24195 -0.00000 -0.00000 0.00000 0.00000 3.24195 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53240 R5 2.65900 -0.00000 -0.00000 0.00000 -0.00000 2.65900 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44911 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89471 -0.00000 -0.00000 0.00000 -0.00000 2.89471 R19 2.89269 -0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63705 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62050 0.00000 -0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 0.00000 0.00000 1.56084 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90139 A11 1.92952 -0.00000 0.00000 -0.00001 -0.00001 1.92952 A12 1.92122 0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92858 0.00000 0.00000 0.00000 0.00000 1.92858 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 -0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92074 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88218 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87785 0.00000 -0.00000 0.00000 0.00000 1.87785 A24 1.89350 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95325 0.00000 0.00000 0.00000 0.00000 1.95325 A26 1.91153 -0.00000 -0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89927 A35 1.89580 0.00000 -0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18045 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 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1.92132 A58 2.10998 -0.00000 -0.00000 0.00000 0.00000 2.10998 A59 2.25184 0.00000 -0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 -0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 -0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 0.00000 2.07999 A66 2.00121 0.00000 -0.00000 0.00000 0.00000 2.00122 A67 2.12469 -0.00000 0.00000 -0.00001 -0.00000 2.12469 A68 2.15726 0.00000 -0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09967 0.00000 -0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07653 -0.00000 -0.00000 -0.00000 -0.00000 2.07653 A74 2.10123 0.00000 -0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 -0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.736542D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554416 2.612613 2 9 0 -3.554095 -0.918754 1.742613 3 9 0 -6.940560 -0.985303 -1.485613 4 8 0 -0.784127 0.303287 -1.225355 5 7 0 -2.199469 2.004269 0.782202 6 7 0 1.568148 -1.038736 0.239117 7 7 0 -1.991296 2.741546 -0.328133 8 7 0 -3.824304 3.467344 0.764418 9 7 0 8.693697 0.786834 -1.728466 10 6 0 -1.506143 -0.181096 -0.119037 11 6 0 -0.868131 -1.540065 0.288630 12 6 0 -1.384164 0.833183 1.043625 13 6 0 -2.976533 -0.398015 -0.489643 14 6 0 -0.782421 -2.491889 -0.907143 15 6 0 0.497501 -1.352351 0.898676 16 6 0 -3.934370 -0.761377 0.455061 17 6 0 -3.421675 -0.240931 -1.802848 18 6 0 2.667396 -0.934172 1.067758 19 6 0 -5.270294 -0.964697 0.156710 20 6 0 -4.753963 -0.436125 -2.156015 21 6 0 -3.301327 2.439572 1.411863 22 6 0 2.413734 -1.176038 2.390430 23 6 0 -5.653392 -0.794697 -1.165148 24 6 0 3.971996 -0.574262 0.481014 25 6 0 -2.989376 3.607841 -0.294048 26 6 0 5.156446 -0.667359 1.223896 27 6 0 4.031434 -0.129730 -0.846005 28 6 0 6.373275 -0.316153 0.661459 29 6 0 5.243946 0.222475 -1.419587 30 6 0 6.418302 0.131054 -0.664572 31 6 0 7.678718 0.494312 -1.253983 32 1 0 -1.521194 -1.971806 1.054351 33 1 0 -0.339208 1.142131 1.125790 34 1 0 -1.713632 0.407256 1.991227 35 1 0 -0.121843 -2.073042 -1.666948 36 1 0 -1.771671 -2.650004 -1.342626 37 1 0 -0.383983 -3.456968 -0.587157 38 1 0 -1.023648 1.239202 -1.344033 39 1 0 -2.696386 0.033102 -2.559921 40 1 0 -5.980218 -1.242346 0.925525 41 1 0 -5.096665 -0.315179 -3.176426 42 1 0 -3.668892 1.986890 2.322316 43 1 0 3.092686 -1.145370 3.229620 44 1 0 -3.111367 4.364573 -1.055549 45 1 0 5.134150 -1.028233 2.246415 46 1 0 3.113983 -0.062331 -1.418627 47 1 0 7.288014 -0.391347 1.238432 48 1 0 5.287286 0.568737 -2.446101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441989 0.000000 3 F 8.737538 4.679105 0.000000 4 O 4.533287 4.239686 6.295226 0.000000 5 N 4.974425 3.361765 6.046360 2.987778 0.000000 6 N 2.561297 5.339689 8.681917 3.078783 4.873373 7 N 5.886144 4.486438 6.302728 2.864851 1.348984 8 N 7.043156 4.501969 5.882156 4.818000 2.186548 9 N 9.345890 12.843903 15.736247 9.503478 11.244851 10 C 3.802859 2.864261 5.661022 1.407080 2.463484 11 C 2.834857 3.116809 6.350598 2.386871 3.818164 12 C 3.569225 2.875147 6.370045 2.406055 1.450692 13 C 4.988720 2.363835 4.129210 2.416556 2.827081 14 C 3.953723 4.144652 6.366090 2.813231 5.007729 15 C 1.744946 4.161210 7.819483 2.982485 4.307449 16 C 5.222672 1.351728 3.585184 3.725766 3.281112 17 C 6.218367 3.612101 3.610718 2.754329 3.635546 18 C 2.535282 6.258005 9.941587 4.324660 5.692307 19 C 6.533467 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107544 2.352072 4.143966 4.595006 21 C 5.818025 3.384028 5.776604 4.225509 1.341660 22 C 1.715565 6.008398 10.127335 5.048625 5.829441 23 C 7.477908 3.588525 1.340087 4.991886 4.853449 24 C 3.981456 7.638872 11.095966 5.128596 6.695261 25 C 7.008542 4.995694 6.174841 4.080506 2.086555 26 C 4.699584 8.729593 12.400811 6.498569 7.838506 27 C 4.972451 8.053804 11.023873 4.849850 6.784480 28 C 6.074760 10.004234 13.502440 7.427798 8.882054 29 C 6.290035 9.418463 12.244398 6.031743 7.964113 30 C 6.756561 10.312387 13.430546 7.226280 8.936893 31 C 8.190392 11.711210 14.695789 8.465050 10.198265 32 H 2.790073 2.390672 6.065818 3.303994 4.042685 33 H 3.267998 3.868232 7.411023 2.535645 2.078920 34 H 3.213964 2.281976 6.430274 3.349803 2.061123 35 H 4.399191 4.973715 6.907312 2.506105 5.190311 36 H 4.819696 3.961435 5.432227 3.116235 5.134215 37 H 3.893077 4.681877 7.064351 3.834962 5.915762 38 H 5.159822 4.537326 6.322841 0.973341 2.547304 39 H 6.417865 4.489264 4.494920 2.347509 3.911804 40 H 6.950536 2.580391 2.608048 5.832206 4.985491 41 H 8.324264 5.190450 2.589954 4.773590 5.426262 42 H 5.674328 2.965131 5.834215 4.872613 2.128722 43 H 2.451878 6.814855 11.087158 6.080715 6.626989 44 H 7.964950 5.994937 6.593091 4.683900 3.127287 45 H 4.425595 8.703528 12.638374 6.989430 8.069817 46 H 4.903155 7.429009 10.097040 3.919987 6.111241 47 H 6.776308 10.866632 14.499156 8.468307 9.795890 48 H 7.116030 9.895857 12.363568 6.198608 8.278538 6 7 8 9 10 6 N 0.000000 7 N 5.223213 0.000000 8 N 7.046931 2.253967 0.000000 9 N 7.614298 10.952211 13.042238 0.000000 10 C 3.211711 2.970006 4.411970 10.371301 0.000000 11 C 2.487819 4.469238 5.834336 10.045482 1.555650 12 C 3.587124 2.427381 3.601533 10.452269 1.547715 13 C 4.647122 3.294484 4.151191 11.795458 1.531813 14 C 2.991779 5.402358 6.896348 10.060885 2.546497 15 C 1.296017 4.945621 6.474989 8.868801 2.534200 16 C 5.513734 4.081592 4.241449 12.908634 2.561757 17 C 5.450179 3.621593 4.528163 12.159115 2.551090 18 C 1.380553 6.096133 7.849046 6.862728 4.403866 19 C 6.839340 4.972236 4.701401 14.199113 3.854724 20 C 6.787407 4.590324 4.962889 13.509922 3.842220 21 C 6.098012 2.198853 1.322499 12.508950 3.526222 22 C 2.315603 6.491713 7.944685 7.762481 4.759492 23 C 7.360853 5.159123 5.023323 14.444983 4.320940 24 C 2.460231 6.870965 8.786193 5.387842 5.524912 25 C 6.530388 1.322041 1.355432 12.104125 4.072672 26 C 3.739464 8.069675 9.897513 4.831487 6.813958 27 C 2.841049 6.692212 8.788915 4.832755 5.585327 28 C 4.877473 8.960741 10.877319 3.508943 7.919131 29 C 4.225333 7.738587 9.875840 3.509229 6.886073 30 C 5.070409 8.811878 10.866638 2.596025 7.949331 31 C 6.474461 9.970780 12.051240 1.157966 9.279330 32 H 3.328552 4.934364 5.913775 10.940666 2.140960 33 H 3.029914 2.720555 4.205128 9.479788 2.159227 34 H 3.991348 3.302338 3.914605 11.058602 2.200550 35 H 2.749353 5.335498 7.093351 9.268033 2.809230 36 H 4.031438 5.490559 6.787848 11.022008 2.768245 37 H 3.215803 6.408754 7.849118 10.085471 3.494240 38 H 3.796416 2.055586 4.153776 9.735462 1.936663 39 H 5.212456 3.579623 4.910952 11.445236 2.724054 40 H 7.582246 5.775341 5.182191 15.049420 4.715370 41 H 7.523908 5.205733 5.608621 13.909892 4.717780 42 H 6.396931 3.226254 2.154748 13.064555 3.916357 43 H 3.358377 7.322062 8.671741 7.725760 5.769970 44 H 7.264280 2.101882 2.150717 12.353646 4.910897 45 H 4.092153 8.462359 10.132148 5.636003 7.099753 46 H 2.468013 5.925773 8.084808 5.652459 4.800897 47 H 5.842483 9.918404 11.772757 3.488057 8.900793 48 H 4.860694 7.885725 10.086151 3.488009 7.219983 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520981 2.530296 0.000000 14 C 1.530748 3.901755 3.061493 0.000000 15 C 1.507430 2.887600 3.860971 2.489524 0.000000 16 C 3.167944 3.064731 1.393538 3.845133 4.493052 17 C 3.547198 3.661636 1.395469 3.582563 4.888090 18 C 3.670709 4.420324 5.879362 4.269421 2.216283 19 C 4.441564 4.372756 2.449538 4.858508 5.828228 20 C 4.721722 4.817093 2.436700 4.643166 6.143979 21 C 4.797875 2.528162 3.431198 6.003498 5.391951 22 C 3.914169 4.502764 6.160772 4.777119 2.434823 23 C 5.056457 5.074936 2.789128 5.164627 6.511822 24 C 4.939294 5.566497 7.018212 5.311192 3.584966 25 C 5.598226 3.473442 4.010649 6.515615 6.179354 26 C 6.158886 6.712951 8.315896 6.568134 4.720250 27 C 5.223235 5.816065 7.022149 5.362531 4.126427 28 C 7.353566 7.851426 9.420756 7.641880 5.971156 29 C 6.586505 7.097339 8.296149 6.629289 5.512093 30 C 7.536136 8.018067 9.411346 7.667404 6.300803 31 C 8.920033 9.355729 10.719834 8.979342 7.721010 32 H 1.095089 2.808355 2.641732 2.159567 2.117330 33 H 2.859156 1.092765 3.455020 4.187524 2.640853 34 H 2.721353 1.089914 2.897947 4.203896 3.029685 35 H 2.159930 4.169748 3.512978 1.090458 2.735948 36 H 2.170103 4.239923 2.692717 1.092365 3.443324 37 H 2.162387 4.697361 4.010987 1.092027 2.722889 38 H 3.227089 2.448618 2.687792 3.764320 3.749638 39 H 3.732507 3.917601 2.133166 3.573585 4.907370 40 H 5.160204 5.044352 3.426036 5.651294 6.478709 41 H 5.602451 5.736743 3.423539 5.338577 6.998348 42 H 4.941614 2.861131 3.751566 6.230616 5.525949 43 H 4.949069 5.360544 7.157295 5.826009 3.494442 44 H 6.457838 4.456509 4.797987 7.242726 7.037481 45 H 6.334214 6.884765 8.582911 6.862436 4.839418 46 H 4.577736 5.205570 6.170096 4.620210 3.725591 47 H 8.291223 8.760371 10.408997 8.610906 6.866588 48 H 7.057972 7.533682 8.547107 6.969732 6.149810 16 17 18 19 20 16 C 0.000000 17 C 2.373156 0.000000 18 C 6.632388 6.767404 0.000000 19 C 1.383852 2.789462 7.989860 0.000000 20 C 2.755946 1.392056 8.106623 2.427897 0.000000 21 C 3.400337 4.187355 6.864854 4.128109 4.807238 22 C 6.649512 7.246378 1.368322 8.004902 8.520183 23 C 2.362461 2.386185 8.616312 1.386713 1.385411 24 C 7.908622 7.745548 1.475054 9.256216 9.116763 25 C 4.532576 4.156490 7.381292 5.129705 4.788983 26 C 9.123754 9.106437 2.508174 10.485428 10.473466 27 C 8.096035 7.515101 2.483992 9.392803 8.887812 28 C 10.319320 10.100471 3.778963 11.672535 11.479023 29 C 9.419329 8.686462 3.763419 10.697819 10.046605 30 C 10.451211 9.912577 4.266728 11.768536 11.285636 31 C 11.805143 11.138248 5.704770 13.107085 12.500038 32 H 2.765449 3.843351 4.315223 3.984442 4.807865 33 H 4.122913 4.471173 3.654322 5.449170 5.722867 34 H 2.942309 4.211004 4.673931 4.230550 5.211000 35 H 4.556176 3.776770 4.068845 5.573213 4.937126 36 H 3.387603 2.956002 5.334731 4.162767 3.802226 37 H 4.577955 4.587850 4.291172 5.535412 5.539272 38 H 3.963755 2.855143 4.915699 5.014320 4.169087 39 H 3.354685 1.083650 6.547200 3.873072 2.148706 40 H 2.153640 3.872079 8.654273 1.082663 3.413149 41 H 3.838973 2.167445 8.869999 3.400267 1.083194 42 H 3.333180 4.694814 7.089081 3.995773 5.206134 43 H 7.564730 8.281343 2.213397 8.911501 9.543479 44 H 5.406906 4.676046 8.122760 5.876364 5.191902 45 H 9.247605 9.498342 2.735498 10.612415 10.840053 46 H 7.326572 6.549378 2.672388 8.578581 7.911261 47 H 11.255776 11.134157 4.655523 12.617843 12.511334 48 H 9.758323 8.770139 4.633548 10.981281 10.095572 21 22 23 24 25 21 C 0.000000 22 C 6.833165 0.000000 23 C 4.757488 8.824175 0.000000 24 C 7.927857 2.536964 9.767627 0.000000 25 C 2.091004 7.699709 5.219017 8.157905 0.000000 26 C 9.012341 3.023579 11.071420 1.401236 9.323943 27 C 8.091271 3.766461 9.712872 1.400757 7.972821 28 C 10.087371 4.405305 12.173997 2.421842 10.196566 29 C 9.271156 4.947946 10.947664 2.421762 8.973023 30 C 10.203530 5.203661 12.117482 2.791818 10.036420 31 C 11.465259 6.617543 13.394573 4.229876 11.154541 32 H 4.770425 4.231076 4.835992 5.697103 5.925049 33 H 3.246435 3.814696 6.102479 4.684893 3.888323 34 H 2.643246 4.438618 5.189325 5.964100 4.134459 35 H 6.320750 4.867862 5.699473 4.860000 6.509995 36 H 5.985887 5.798784 4.305974 6.373702 6.460878 37 H 6.875766 4.679304 5.931983 5.331561 7.535616 38 H 3.771428 5.620960 5.059968 5.619244 3.252231 39 H 4.683174 7.216738 3.372614 7.354148 4.242498 40 H 4.579248 8.521078 2.162896 9.984513 5.827248 41 H 5.644846 9.388133 2.141290 9.781850 5.304607 42 H 1.081180 6.856172 4.882404 8.266382 3.151917 43 H 7.552447 1.079887 9.794428 2.941800 8.485324 44 H 3.135257 8.549846 5.752562 8.770812 1.080467 45 H 9.158571 2.728232 11.316552 2.161789 9.692203 46 H 7.444958 4.029840 8.801561 2.146368 7.210120 47 H 10.962588 5.069660 13.168898 3.406334 11.134035 48 H 9.599385 5.890125 11.099469 3.406529 9.075826 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385768 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407917 1.400135 1.399112 0.000000 31 C 3.721723 3.722708 2.455596 2.455491 1.438058 32 H 6.805968 6.151120 8.075778 7.530097 8.391204 33 H 5.786717 4.960657 6.884738 6.204540 7.063399 34 H 6.995825 6.429931 8.227373 7.750850 8.559082 35 H 6.180070 4.658339 7.120021 5.841428 6.973972 36 H 7.649623 6.346215 8.706512 7.581289 8.675811 37 H 6.462058 5.534747 7.555415 6.775310 7.690967 38 H 6.958649 5.260785 7.820204 6.349975 7.554619 39 H 8.744992 6.944608 9.631096 8.024033 9.310181 40 H 11.155489 10.227875 12.390979 11.559720 12.575291 41 H 11.163026 9.422709 12.094994 10.502561 11.794193 42 H 9.281065 8.591470 10.435879 9.826174 10.682561 43 H 2.917281 4.303893 4.247978 5.302268 5.277662 44 H 9.943488 8.441699 10.715211 9.332779 10.435043 45 H 1.084560 3.403873 2.134145 3.875034 3.386272 46 H 3.394207 1.083584 3.874812 2.148920 3.394778 47 H 2.149413 3.875388 1.084112 3.408820 2.156554 48 H 3.874782 2.150657 3.408714 1.084208 2.155136 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388690 3.331487 0.000000 34 H 9.937565 2.564119 1.782713 0.000000 35 H 8.222567 3.061683 4.264267 4.697649 0.000000 36 H 9.960142 2.503636 4.746085 4.523801 1.777639 37 H 9.003578 2.488674 4.907943 4.832003 1.774801 38 H 8.734652 4.038610 2.564743 3.506019 3.447969 39 H 10.467138 4.296940 4.513391 4.671053 3.444054 40 H 13.940330 4.520134 6.127548 4.696879 6.459995 41 H 12.944554 5.781685 6.577706 6.218638 5.487937 42 H 11.991079 4.678848 3.637594 2.535332 6.706626 43 H 6.619890 5.167463 4.629974 5.200476 5.930443 44 H 11.464913 6.865132 4.777786 5.186219 7.124180 45 H 4.587565 6.826781 5.993657 7.001276 6.635623 46 H 4.601496 5.589864 4.455257 5.929037 3.817747 47 H 2.673794 8.951753 7.780665 9.068301 8.134821 48 H 2.673132 8.066159 6.689142 8.290284 6.069988 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960488 4.799588 0.000000 39 H 3.088034 4.628130 2.393975 0.000000 40 H 4.983762 6.205691 5.989705 4.955669 0.000000 41 H 4.457556 6.227721 4.728978 2.502542 4.297244 42 H 6.207417 6.992228 4.582408 5.347831 4.209658 43 H 6.843342 5.656722 6.599143 8.271695 9.361402 44 H 7.147131 8.296657 3.769580 4.604019 6.602462 45 H 7.949951 6.661657 7.480043 9.249031 11.194631 46 H 5.529145 4.944762 4.338150 5.922166 9.465305 47 H 9.687171 8.461108 8.855029 10.690925 13.299177 48 H 7.836250 7.198977 6.441426 8.002429 11.899771 41 42 43 44 45 41 H 0.000000 42 H 6.129781 0.000000 43 H 10.430345 7.506876 0.000000 44 H 5.508140 4.168235 9.338759 0.000000 45 H 11.601086 9.305390 2.268918 10.391048 0.000000 46 H 8.400508 8.012575 4.772801 7.647502 4.294947 47 H 13.148271 11.264307 4.704696 11.663115 2.461866 48 H 10.447062 10.245101 6.322045 9.320911 4.959180 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485396 4.301216 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893945 0.0617847 0.0598488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9847982730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 -0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2539 2079. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000001610 -0.000002845 -0.000000789 2 9 0.000000466 -0.000002494 -0.000000220 3 9 0.000000407 0.000001384 0.000000366 4 8 -0.000000147 0.000001435 0.000001532 5 7 0.000002112 -0.000000967 0.000004022 6 7 -0.000000172 0.000000470 -0.000002363 7 7 -0.000001606 0.000001014 0.000004780 8 7 0.000000339 -0.000000845 0.000006126 9 7 0.000000195 0.000002677 -0.000000928 10 6 -0.000001098 0.000000390 -0.000000960 11 6 0.000000323 -0.000001089 -0.000001918 12 6 -0.000000255 -0.000002046 0.000001740 13 6 0.000000973 0.000000255 0.000001576 14 6 0.000000091 0.000001776 -0.000002449 15 6 -0.000000303 -0.000001743 -0.000002193 16 6 -0.000000338 -0.000000813 -0.000001329 17 6 -0.000000502 0.000001815 0.000000391 18 6 0.000001515 -0.000001522 -0.000000885 19 6 0.000000834 -0.000000674 0.000000802 20 6 0.000000273 0.000002515 0.000000580 21 6 -0.000002094 -0.000002497 0.000003066 22 6 -0.000000441 -0.000002702 -0.000002690 23 6 -0.000001439 0.000000701 -0.000000104 24 6 -0.000000217 -0.000000094 -0.000001404 25 6 0.000000213 -0.000000088 0.000002833 26 6 -0.000000536 -0.000001467 -0.000001431 27 6 0.000000108 0.000001101 0.000000014 28 6 0.000001307 0.000000096 -0.000002118 29 6 -0.000000426 0.000002390 -0.000001416 30 6 -0.000000436 0.000000842 -0.000000459 31 6 -0.000000874 0.000002306 -0.000000150 32 1 0.000000275 -0.000001201 -0.000002213 33 1 0.000000190 -0.000001517 0.000001211 34 1 0.000000739 -0.000002409 0.000001096 35 1 -0.000000194 0.000001907 -0.000002514 36 1 -0.000000070 0.000001443 -0.000002779 37 1 0.000000241 0.000000570 -0.000003908 38 1 -0.000000351 0.000001276 0.000001667 39 1 -0.000000783 0.000002826 0.000000372 40 1 -0.000000007 -0.000001562 -0.000000606 41 1 -0.000000618 0.000003433 0.000000690 42 1 0.000000914 -0.000003335 0.000003398 43 1 0.000000425 -0.000003839 -0.000001706 44 1 -0.000000466 0.000001158 0.000006034 45 1 0.000000541 -0.000002240 -0.000002330 46 1 -0.000000483 0.000001918 -0.000000556 47 1 0.000000128 -0.000000963 -0.000001951 48 1 -0.000000362 0.000003252 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006126 RMS 0.000001760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001168 RMS 0.000000281 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= -1.66D-10 DEPred=-1.74D-10 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.53D-04 DXMaxT set to 7.61D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00259 0.00435 0.00520 0.00639 Eigenvalues --- 0.00785 0.00929 0.01266 0.01398 0.01495 Eigenvalues --- 0.01545 0.01797 0.01845 0.02060 0.02085 Eigenvalues --- 0.02102 0.02147 0.02153 0.02182 0.02185 Eigenvalues --- 0.02191 0.02198 0.02205 0.02210 0.02214 Eigenvalues --- 0.02237 0.02256 0.02273 0.02282 0.02302 Eigenvalues --- 0.02426 0.02496 0.02513 0.02800 0.04015 Eigenvalues --- 0.04866 0.05130 0.05220 0.05606 0.05649 Eigenvalues --- 0.05718 0.05813 0.06620 0.06782 0.07007 Eigenvalues --- 0.07702 0.08400 0.08494 0.09265 0.12438 Eigenvalues --- 0.14785 0.15695 0.15933 0.15991 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16020 Eigenvalues --- 0.16034 0.16060 0.16163 0.16592 0.17226 Eigenvalues --- 0.17455 0.19440 0.20339 0.21983 0.22307 Eigenvalues --- 0.22699 0.23326 0.23533 0.23960 0.24099 Eigenvalues --- 0.24317 0.24434 0.24917 0.24948 0.25005 Eigenvalues --- 0.25212 0.25476 0.25977 0.26333 0.27528 Eigenvalues --- 0.28734 0.28871 0.29415 0.30914 0.31602 Eigenvalues --- 0.32703 0.33526 0.34004 0.34110 0.34528 Eigenvalues --- 0.34568 0.34629 0.34693 0.34899 0.35282 Eigenvalues --- 0.35464 0.35482 0.35515 0.35604 0.35638 Eigenvalues --- 0.35694 0.35908 0.35920 0.36141 0.36523 Eigenvalues --- 0.37080 0.39880 0.40506 0.41903 0.42607 Eigenvalues --- 0.43149 0.43938 0.44769 0.45839 0.46630 Eigenvalues --- 0.46786 0.46967 0.47248 0.47495 0.47606 Eigenvalues --- 0.48028 0.49405 0.50174 0.51298 0.52836 Eigenvalues --- 0.53247 0.53672 0.55466 0.56701 0.61507 Eigenvalues --- 0.64946 0.65408 1.30050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.54429059D-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= 1.20648270D-03 Quartic linear search produced a step of -0.03104. Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24195 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53240 R5 2.65900 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 -0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89471 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63341 R25 2.63705 0.00000 0.00000 -0.00000 0.00000 2.63705 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 0.00000 -0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56084 -0.00000 -0.00000 -0.00000 -0.00000 1.56084 A2 1.87612 0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90139 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92858 0.00000 -0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 0.00000 0.00000 1.91183 A20 1.88218 0.00000 0.00000 0.00000 0.00000 1.88218 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87785 -0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00001 -0.00000 1.89349 A25 1.95325 0.00000 -0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89927 -0.00000 -0.00000 0.00000 0.00000 1.89927 A35 1.89580 0.00000 -0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 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-3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.188576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.554423 2.612617 2 9 0 -3.554101 -0.918741 1.742614 3 9 0 -6.940556 -0.985288 -1.485624 4 8 0 -0.784119 0.303283 -1.225347 5 7 0 -2.199455 2.004268 0.782214 6 7 0 1.568145 -1.038742 0.239118 7 7 0 -1.991284 2.741547 -0.328120 8 7 0 -3.824303 3.467330 0.764420 9 7 0 8.693685 0.786840 -1.728476 10 6 0 -1.506140 -0.181098 -0.119032 11 6 0 -0.868134 -1.540071 0.288632 12 6 0 -1.384154 0.833178 1.043632 13 6 0 -2.976530 -0.398011 -0.489642 14 6 0 -0.782424 -2.491892 -0.907143 15 6 0 0.497498 -1.352362 0.898679 16 6 0 -3.934372 -0.761366 0.455059 17 6 0 -3.421666 -0.240931 -1.802849 18 6 0 2.667393 -0.934177 1.067759 19 6 0 -5.270295 -0.964682 0.156705 20 6 0 -4.753954 -0.436121 -2.156020 21 6 0 -3.301326 2.439559 1.411864 22 6 0 2.413731 -1.176040 2.390431 23 6 0 -5.653388 -0.794686 -1.165155 24 6 0 3.971991 -0.574262 0.481014 25 6 0 -2.989372 3.607834 -0.294043 26 6 0 5.156441 -0.667344 1.223899 27 6 0 4.031427 -0.129741 -0.846009 28 6 0 6.373268 -0.316135 0.661459 29 6 0 5.243937 0.222467 -1.419593 30 6 0 6.418292 0.131061 -0.664576 31 6 0 7.678707 0.494322 -1.253988 32 1 0 -1.521199 -1.971810 1.054351 33 1 0 -0.339195 1.142123 1.125787 34 1 0 -1.713614 0.407253 1.991236 35 1 0 -0.121843 -2.073046 -1.666946 36 1 0 -1.771673 -2.650004 -1.342628 37 1 0 -0.383989 -3.456973 -0.587156 38 1 0 -1.023644 1.239196 -1.344030 39 1 0 -2.696374 0.033095 -2.559922 40 1 0 -5.980226 -1.242326 0.925516 41 1 0 -5.096651 -0.315178 -3.176433 42 1 0 -3.668890 1.986873 2.322315 43 1 0 3.092682 -1.145369 3.229622 44 1 0 -3.111361 4.364566 -1.055545 45 1 0 5.134146 -1.028209 2.246420 46 1 0 3.113976 -0.062354 -1.418631 47 1 0 7.288007 -0.391317 1.238432 48 1 0 5.287276 0.568719 -2.446111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441997 0.000000 3 F 8.737541 4.679105 0.000000 4 O 4.533281 4.239685 6.295226 0.000000 5 N 4.974417 3.361757 6.046368 2.987780 0.000000 6 N 2.561298 5.339691 8.681911 3.078772 4.873363 7 N 5.886139 4.486428 6.302730 2.864855 1.348984 8 N 7.043150 4.501943 5.882137 4.817996 2.186549 9 N 9.345889 12.843899 15.736229 9.503460 11.244830 10 C 3.802857 2.864260 5.661022 1.407079 2.463485 11 C 2.834859 3.116815 6.350596 2.386870 3.818164 12 C 3.569218 2.875147 6.370052 2.406054 1.450692 13 C 4.988720 2.363834 4.129210 2.416555 2.827085 14 C 3.953725 4.144660 6.366088 2.813229 5.007730 15 C 1.744946 4.161215 7.819482 2.982481 4.307446 16 C 5.222678 1.351728 3.585183 3.725766 3.281112 17 C 6.218365 3.612101 3.610718 2.754329 3.635556 18 C 2.535282 6.258007 9.941582 4.324648 5.692293 19 C 6.533472 2.337207 2.342529 4.862466 4.316941 20 C 7.371677 4.107544 2.352072 4.143966 4.595017 21 C 5.818019 3.384001 5.776591 4.225504 1.341661 22 C 1.715564 6.008402 10.127333 5.048613 5.829426 23 C 7.477911 3.588525 1.340086 4.991887 4.853457 24 C 3.981456 7.638872 11.095958 5.128581 6.695244 25 C 7.008539 4.995675 6.174827 4.080505 2.086557 26 C 4.699585 8.729594 12.400804 6.498552 7.838483 27 C 4.972451 8.053802 11.023859 4.849835 6.784467 28 C 6.074760 10.004233 13.502430 7.427779 8.882028 29 C 6.290034 9.418460 12.244382 6.031727 7.964098 30 C 6.756560 10.312384 13.430531 7.226261 8.936871 31 C 8.190391 11.711206 14.695773 8.465031 10.198242 32 H 2.790078 2.390680 6.065816 3.303992 4.042683 33 H 3.267994 3.868237 7.411026 2.535635 2.078919 34 H 3.213950 2.281987 6.430292 3.349803 2.061125 35 H 4.399191 4.973722 6.907310 2.506104 5.190313 36 H 4.819699 3.961444 5.432225 3.116235 5.134218 37 H 3.893079 4.681886 7.064349 3.834959 5.915762 38 H 5.159822 4.537321 6.322834 0.973340 2.547309 39 H 6.417861 4.489265 4.494919 2.347511 3.911819 40 H 6.950546 2.580394 2.608046 5.832207 4.985492 41 H 8.324262 5.190449 2.589954 4.773590 5.426275 42 H 5.674319 2.965101 5.834205 4.872606 2.128721 43 H 2.451876 6.814857 11.087156 6.080702 6.626970 44 H 7.964946 5.994918 6.593075 4.683899 3.127289 45 H 4.425596 8.703531 12.638371 6.989414 8.069791 46 H 4.903153 7.429005 10.097024 3.919974 6.111235 47 H 6.776309 10.866632 14.499148 8.468289 9.795862 48 H 7.116030 9.895852 12.363548 6.198593 8.278528 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614296 10.952189 13.042223 0.000000 10 C 3.211705 2.970007 4.411961 10.371290 0.000000 11 C 2.487818 4.469240 5.834327 10.045478 1.555651 12 C 3.587115 2.427381 3.601534 10.452251 1.547716 13 C 4.647116 3.294484 4.151175 11.795444 1.531812 14 C 2.991778 5.402360 6.896338 10.060880 2.546497 15 C 1.296017 4.945621 6.474985 8.868799 2.534199 16 C 5.513733 4.081588 4.241426 12.908624 2.561757 17 C 5.450169 3.621601 4.528154 12.159095 2.551090 18 C 1.380553 6.096122 7.849038 6.862727 4.403860 19 C 6.839337 4.972233 4.701377 14.199101 3.854724 20 C 6.787398 4.590331 4.962877 13.509901 3.842220 21 C 6.098003 2.198852 1.322499 12.508936 3.526213 22 C 2.315602 6.491700 7.944676 7.762482 4.759486 23 C 7.360848 5.159125 5.023304 14.444966 4.320940 24 C 2.460230 6.870949 8.786182 5.387842 5.524903 25 C 6.530381 1.322041 1.355432 12.104107 4.072666 26 C 3.739465 8.069652 9.897496 4.831486 6.813948 27 C 2.841046 6.692201 8.788908 4.832755 5.585318 28 C 4.877473 8.960715 10.877300 3.508942 7.919121 29 C 4.225331 7.738572 9.875830 3.509229 6.886063 30 C 5.070407 8.811856 10.866622 2.596024 7.949320 31 C 6.474459 9.970756 12.051224 1.157966 9.279317 32 H 3.328553 4.934364 5.913763 10.940664 2.140959 33 H 3.029900 2.720552 4.205134 9.479766 2.159225 34 H 3.991335 3.302339 3.914609 11.058581 2.200554 35 H 2.749350 5.335501 7.093343 9.268024 2.809231 36 H 4.031435 5.490563 6.787836 11.022001 2.768246 37 H 3.215804 6.408755 7.849107 10.085471 3.494240 38 H 3.796410 2.055593 4.153774 9.735445 1.936662 39 H 5.212445 3.579637 4.910951 11.445212 2.724055 40 H 7.582248 5.775336 5.182163 15.049413 4.715371 41 H 7.523898 5.205743 5.608614 13.909867 4.717780 42 H 6.396920 3.226252 2.154749 13.064542 3.916346 43 H 3.358377 7.322046 8.671730 7.725763 5.769963 44 H 7.264273 2.101882 2.150718 12.353626 4.910891 45 H 4.092156 8.462333 10.132128 5.636002 7.099744 46 H 2.468007 5.925770 8.084806 5.652459 4.800888 47 H 5.842484 9.918376 11.772735 3.488055 8.900783 48 H 4.860691 7.885715 10.086145 3.488008 7.219973 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901755 3.061493 0.000000 15 C 1.507430 2.887596 3.860970 2.489523 0.000000 16 C 3.167947 3.064735 1.393538 3.845138 4.493055 17 C 3.547194 3.661642 1.395469 3.582557 4.888086 18 C 3.670708 4.420312 5.879356 4.269420 2.216283 19 C 4.441565 4.372761 2.449539 4.858511 5.828230 20 C 4.721719 4.817099 2.436700 4.643160 6.143976 21 C 4.797867 2.528162 3.431183 6.003487 5.391946 22 C 3.914168 4.502750 6.160767 4.777119 2.434822 23 C 5.056456 5.074943 2.789129 5.164626 6.511821 24 C 4.939293 5.566481 7.018203 5.311191 3.584966 25 C 5.598221 3.473444 4.010638 6.515609 6.179352 26 C 6.158886 6.712931 8.315887 6.568138 4.720251 27 C 5.223231 5.816052 7.022138 5.362523 4.126426 28 C 7.353565 7.851405 9.420746 7.641882 5.971156 29 C 6.586500 7.097325 8.296136 6.629282 5.512091 30 C 7.536132 8.018048 9.411333 7.667401 6.300802 31 C 8.920029 9.355710 10.719820 8.979338 7.721008 32 H 1.095088 2.808355 2.641731 2.159568 2.117331 33 H 2.859155 1.092765 3.455019 4.187519 2.640850 34 H 2.721354 1.089914 2.897958 4.203898 3.029677 35 H 2.159930 4.169748 3.512979 1.090458 2.735946 36 H 2.170102 4.239925 2.692719 1.092365 3.443323 37 H 2.162386 4.697360 4.010987 1.092027 2.722887 38 H 3.227088 2.448622 2.687786 3.764316 3.749639 39 H 3.732502 3.917608 2.133166 3.573575 4.907365 40 H 5.160209 5.044358 3.426037 5.651300 6.478714 41 H 5.602445 5.736750 3.423540 5.338568 6.998342 42 H 4.941603 2.861130 3.751552 6.230604 5.525941 43 H 4.949068 5.360528 7.157290 5.826010 3.494441 44 H 6.457834 4.456510 4.797975 7.242719 7.037480 45 H 6.334217 6.884744 8.582904 6.862444 4.839420 46 H 4.577728 5.205563 6.170084 4.620196 3.725587 47 H 8.291224 8.760349 10.408987 8.610910 6.866590 48 H 7.057966 7.533671 8.547094 6.969721 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373156 0.000000 18 C 6.632387 6.767394 0.000000 19 C 1.383851 2.789462 7.989858 0.000000 20 C 2.755946 1.392056 8.106615 2.427897 0.000000 21 C 3.400315 4.187348 6.864845 4.128089 4.807230 22 C 6.649513 7.246371 1.368322 8.004902 8.520176 23 C 2.362461 2.386185 8.616307 1.386714 1.385411 24 C 7.908619 7.745535 1.475054 9.256212 9.116751 25 C 4.532559 4.156484 7.381284 5.129687 4.788974 26 C 9.123751 9.106424 2.508175 10.485425 10.473454 27 C 8.096028 7.515085 2.483991 9.392795 8.887796 28 C 10.319315 10.100456 3.778963 11.672529 11.479009 29 C 9.419320 8.686444 3.763419 10.697809 10.046586 30 C 10.451203 9.912559 4.266727 11.768526 11.285618 31 C 11.805134 11.138228 5.704769 13.107074 12.500018 32 H 2.765452 3.843347 4.315225 3.984444 4.807862 33 H 4.122916 4.471172 3.654307 5.449174 5.722867 34 H 2.942325 4.211018 4.673913 4.230566 5.211016 35 H 4.556180 3.776764 4.068841 5.573215 4.937121 36 H 3.387609 2.955996 5.334729 4.162771 3.802221 37 H 4.577960 4.587844 4.291174 5.535415 5.539266 38 H 3.963750 2.855136 4.915692 5.014313 4.169080 39 H 3.354686 1.083650 6.547189 3.873072 2.148705 40 H 2.153641 3.872079 8.654276 1.082663 3.413148 41 H 3.838973 2.167445 8.869989 3.400267 1.083194 42 H 3.333159 4.694807 7.089071 3.995753 5.206127 43 H 7.564730 8.281335 2.213397 8.911501 9.543473 44 H 5.406889 4.676040 8.122751 5.876345 5.191893 45 H 9.247605 9.498332 2.735499 10.612414 10.840045 46 H 7.326563 6.549361 2.672386 8.578571 7.911243 47 H 11.255772 11.134142 4.655524 12.617838 12.511321 48 H 9.758314 8.770119 4.633547 10.981269 10.095551 21 22 23 24 25 21 C 0.000000 22 C 6.833156 0.000000 23 C 4.757474 8.824173 0.000000 24 C 7.927845 2.536964 9.767619 0.000000 25 C 2.091005 7.699699 5.219003 8.157892 0.000000 26 C 9.012325 3.023579 11.071413 1.401236 9.323924 27 C 8.091264 3.766461 9.712860 1.400757 7.972813 28 C 10.087354 4.405306 12.173988 2.421842 10.196545 29 C 9.271146 4.947947 10.947649 2.421762 8.973011 30 C 10.203515 5.203661 12.117468 2.791817 10.036402 31 C 11.465244 6.617543 13.394558 4.229875 11.154521 32 H 4.770413 4.231079 4.835992 5.697104 5.925042 33 H 3.246444 3.814683 6.102482 4.684873 3.888327 34 H 2.643250 4.438597 5.189343 5.964079 4.134463 35 H 6.320742 4.867860 5.699472 4.859996 6.509990 36 H 5.985876 5.798785 4.305974 6.373700 6.460870 37 H 6.875755 4.679307 5.931982 5.331564 7.535610 38 H 3.771427 5.620953 5.059961 5.619233 3.252230 39 H 4.683173 7.216729 3.372614 7.354133 4.242500 40 H 4.579227 8.521084 2.162895 9.984513 5.827228 41 H 5.644841 9.388125 2.141289 9.781836 5.304603 42 H 1.081180 6.856160 4.882392 8.266370 3.151918 43 H 7.552436 1.079887 9.794426 2.941801 8.485313 44 H 3.135258 8.549837 5.752547 8.770799 1.080467 45 H 9.158552 2.728233 11.316549 2.161789 9.692182 46 H 7.444955 4.029838 8.801546 2.146368 7.210119 47 H 10.962569 5.069661 13.168889 3.406335 11.134011 48 H 9.599379 5.890126 11.099452 3.406529 9.075819 26 27 28 29 30 26 C 0.000000 27 C 2.416442 0.000000 28 C 1.385768 2.791311 0.000000 29 C 2.790603 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455595 2.455491 1.438058 32 H 6.805972 6.151117 8.075781 7.530094 8.391203 33 H 5.786693 4.960640 6.884713 6.204522 7.063376 34 H 6.995800 6.429915 8.227348 7.750833 8.559060 35 H 6.180070 4.658328 7.120019 5.841418 6.973966 36 H 7.649625 6.346206 8.706513 7.581280 8.675806 37 H 6.462067 5.534743 7.555424 6.775307 7.690969 38 H 6.958635 5.260775 7.820188 6.349962 7.554603 39 H 8.744977 6.944589 9.631078 8.024011 9.310159 40 H 11.155491 10.227870 12.390979 11.559714 12.575286 41 H 11.163012 9.422689 12.094976 10.502538 11.794171 42 H 9.281049 8.591462 10.435862 9.826164 10.682546 43 H 2.917283 4.303895 4.247981 5.302271 5.277664 44 H 9.943467 8.441689 10.715187 9.332766 10.435023 45 H 1.084560 3.403873 2.134145 3.875035 3.386272 46 H 3.394207 1.083584 3.874812 2.148920 3.394777 47 H 2.149413 3.875388 1.084112 3.408820 2.156554 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388667 3.331488 0.000000 34 H 9.937542 2.564121 1.782712 0.000000 35 H 8.222560 3.061683 4.264259 4.697649 0.000000 36 H 9.960137 2.503636 4.746082 4.523808 1.777639 37 H 9.003580 2.488674 4.907938 4.832002 1.774801 38 H 8.734635 4.038609 2.564740 3.506023 3.447966 39 H 10.467115 4.296935 4.513390 4.671065 3.444045 40 H 13.940323 4.520140 6.127555 4.696898 6.460000 41 H 12.944530 5.781680 6.577706 6.218654 5.487929 42 H 11.991064 4.678834 3.637602 2.535335 6.706615 43 H 6.619892 5.167466 4.629959 5.200453 5.930441 44 H 11.464891 6.865125 4.777788 5.186222 7.124175 45 H 4.587564 6.826788 5.993632 7.001249 6.635627 46 H 4.601496 5.589858 4.455246 5.929026 3.817730 47 H 2.673791 8.951758 7.780639 9.068275 8.134821 48 H 2.673132 8.066155 6.689127 8.290270 6.069974 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960483 4.799585 0.000000 39 H 3.088025 4.628121 2.393972 0.000000 40 H 4.983768 6.205699 5.989700 4.955669 0.000000 41 H 4.457547 6.227713 4.728971 2.502541 4.297243 42 H 6.207405 6.992214 4.582406 5.347829 4.209638 43 H 6.843343 5.656726 6.599135 8.271685 9.361408 44 H 7.147123 8.296651 3.769579 4.604021 6.602441 45 H 7.949958 6.661672 7.480029 9.249018 11.194637 46 H 5.529130 4.944749 4.338144 5.922147 9.465297 47 H 9.687175 8.461120 8.855011 10.690907 13.299178 48 H 7.836237 7.198969 6.441414 8.002407 11.899762 41 42 43 44 45 41 H 0.000000 42 H 6.129778 0.000000 43 H 10.430337 7.506864 0.000000 44 H 5.508135 4.168237 9.338747 0.000000 45 H 11.601076 9.305371 2.268918 10.391024 0.000000 46 H 8.400487 8.012570 4.772802 7.647501 4.294947 47 H 13.148255 11.264288 4.704699 11.663088 2.461867 48 H 10.447037 10.245094 6.322048 9.320902 4.959181 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485397 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893946 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862306506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1472. 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 3.55D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 767. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000001154 -0.000003045 -0.000001135 2 9 0.000000565 -0.000002433 -0.000000205 3 9 -0.000000034 0.000001355 0.000000225 4 8 -0.000000411 0.000001644 0.000001059 5 7 0.000000251 -0.000000712 0.000003066 6 7 -0.000000672 -0.000000488 -0.000001593 7 7 -0.000000689 0.000000690 0.000003830 8 7 -0.000000529 -0.000001881 0.000005797 9 7 -0.000000169 0.000002867 -0.000000614 10 6 -0.000000513 0.000000229 -0.000000497 11 6 0.000000527 -0.000000996 -0.000001582 12 6 0.000000002 -0.000001920 0.000001173 13 6 0.000000550 0.000000285 0.000001414 14 6 -0.000000008 0.000001534 -0.000002406 15 6 0.000000167 -0.000000795 -0.000002722 16 6 0.000000317 -0.000000759 -0.000000937 17 6 -0.000000548 0.000001954 0.000000287 18 6 0.000001360 -0.000000759 -0.000000949 19 6 -0.000000090 -0.000000640 -0.000000099 20 6 0.000000081 0.000002416 0.000000420 21 6 -0.000000938 -0.000001411 0.000003894 22 6 -0.000000042 -0.000002917 -0.000002370 23 6 -0.000000585 0.000000697 0.000000581 24 6 -0.000000147 -0.000000334 -0.000001458 25 6 0.000001149 -0.000000388 0.000004237 26 6 -0.000000330 -0.000001318 -0.000001591 27 6 0.000000029 0.000001131 -0.000000216 28 6 0.000000939 0.000000041 -0.000002291 29 6 -0.000000270 0.000002328 -0.000001026 30 6 -0.000000357 0.000001084 -0.000000308 31 6 -0.000000444 0.000001904 -0.000000717 32 1 0.000000200 -0.000001440 -0.000002083 33 1 0.000000112 -0.000001407 0.000001400 34 1 0.000000419 -0.000002477 0.000001056 35 1 -0.000000231 0.000001903 -0.000002462 36 1 -0.000000136 0.000001397 -0.000002863 37 1 0.000000211 0.000000584 -0.000004042 38 1 -0.000000255 0.000001484 0.000001740 39 1 -0.000000705 0.000002861 0.000000476 40 1 0.000000239 -0.000001588 -0.000000409 41 1 -0.000000555 0.000003466 0.000000755 42 1 0.000000563 -0.000003302 0.000003400 43 1 0.000000621 -0.000003871 -0.000001737 44 1 -0.000000597 0.000001053 0.000006079 45 1 0.000000514 -0.000002339 -0.000002186 46 1 -0.000000424 0.000001965 -0.000000559 47 1 0.000000138 -0.000000974 -0.000001848 48 1 -0.000000431 0.000003318 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001108 RMS 0.000000188 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= -1.01D-10 DEPred=-6.19D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.21D-05 DXMaxT set to 7.61D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00253 0.00440 0.00518 0.00600 Eigenvalues --- 0.00784 0.00928 0.01258 0.01396 0.01485 Eigenvalues --- 0.01546 0.01799 0.01855 0.02074 0.02084 Eigenvalues --- 0.02102 0.02148 0.02153 0.02182 0.02186 Eigenvalues --- 0.02191 0.02197 0.02203 0.02210 0.02214 Eigenvalues --- 0.02237 0.02257 0.02273 0.02282 0.02303 Eigenvalues --- 0.02426 0.02490 0.02508 0.02808 0.04021 Eigenvalues --- 0.04875 0.05085 0.05242 0.05609 0.05644 Eigenvalues --- 0.05719 0.05811 0.06550 0.06766 0.07008 Eigenvalues --- 0.07710 0.08376 0.08520 0.09282 0.12411 Eigenvalues --- 0.14810 0.15734 0.15922 0.15937 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16029 0.16099 0.16111 0.16387 0.17221 Eigenvalues --- 0.17448 0.19351 0.20313 0.21991 0.22189 Eigenvalues --- 0.22675 0.22979 0.23541 0.23932 0.24136 Eigenvalues --- 0.24210 0.24457 0.24932 0.24952 0.25013 Eigenvalues --- 0.25231 0.25516 0.25969 0.26394 0.27572 Eigenvalues --- 0.28625 0.29091 0.29452 0.30625 0.31579 Eigenvalues --- 0.32753 0.33335 0.33802 0.34074 0.34533 Eigenvalues --- 0.34568 0.34578 0.34709 0.34896 0.35266 Eigenvalues --- 0.35473 0.35481 0.35522 0.35586 0.35646 Eigenvalues --- 0.35671 0.35779 0.35926 0.36102 0.36330 Eigenvalues --- 0.37105 0.39910 0.40533 0.41914 0.42611 Eigenvalues --- 0.43185 0.43856 0.44798 0.45845 0.46637 Eigenvalues --- 0.46726 0.47238 0.47325 0.47505 0.47609 Eigenvalues --- 0.48023 0.49419 0.49688 0.51809 0.52808 Eigenvalues --- 0.52954 0.53533 0.55210 0.56747 0.62387 Eigenvalues --- 0.64374 0.65486 1.29913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.44023895D-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= 1.54246108D-03 Quartic linear search produced a step of 0.04641. Iteration 1 RMS(Cart)= 0.00003103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24195 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63341 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63705 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56084 0.00000 -0.00000 -0.00000 -0.00000 1.56084 A2 1.87612 0.00000 -0.00000 0.00000 0.00000 1.87612 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 -0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88218 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 -0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A44 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 0.00000 2.07596 A47 2.20383 0.00000 0.00000 -0.00000 -0.00000 2.20383 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11483 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 -0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 -0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 0.00000 2.08215 A62 2.13429 -0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 -0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 -0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 -0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 -0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 -0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00001 -0.00001 -3.13744 D3 -0.00624 0.00000 -0.00000 0.00000 0.00000 -0.00623 D4 3.12639 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89692 -0.00000 -0.00000 0.00001 0.00000 -2.89691 D6 -0.81805 -0.00000 -0.00000 0.00000 0.00000 -0.81804 D7 1.30441 0.00000 -0.00000 0.00000 0.00000 1.30441 D8 3.02890 -0.00000 -0.00000 -0.00001 -0.00001 3.02890 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02036 0.00000 0.00000 0.00000 0.00000 -1.02036 D11 1.05648 -0.00000 -0.00000 -0.00000 -0.00000 1.05648 D12 3.12624 -0.00000 -0.00000 -0.00000 -0.00000 3.12624 D13 1.96557 0.00000 -0.00000 -0.00001 -0.00001 1.96557 D14 -2.24076 -0.00000 -0.00000 -0.00001 -0.00001 -2.24078 D15 -0.17100 -0.00000 -0.00000 -0.00001 -0.00001 -0.17101 D16 -0.02011 0.00000 -0.00000 0.00000 0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01896 0.00000 0.00000 0.00001 0.00001 -3.01895 D19 0.12945 0.00000 0.00000 0.00001 0.00001 0.12946 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 -0.00000 0.00000 0.00000 3.13943 D22 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 0.00000 -0.00000 0.00000 0.00000 3.13211 D26 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13261 -0.00000 -0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 -0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D30 -0.92496 -0.00000 0.00000 -0.00000 -0.00000 -0.92496 D31 1.22748 -0.00000 -0.00000 0.00000 0.00000 1.22748 D32 -3.00603 -0.00000 -0.00000 0.00000 0.00000 -3.00603 D33 -2.99101 0.00000 0.00000 0.00000 0.00000 -2.99101 D34 -0.83857 0.00000 0.00000 0.00000 0.00000 -0.83857 D35 1.21110 0.00000 0.00000 0.00000 0.00000 1.21110 D36 1.16897 -0.00000 0.00000 0.00000 0.00000 1.16897 D37 -2.96177 0.00000 -0.00000 0.00000 0.00000 -2.96177 D38 -0.91210 0.00000 -0.00000 0.00000 0.00000 -0.91210 D39 1.29118 -0.00000 0.00000 -0.00000 -0.00000 1.29117 D40 -0.78927 0.00000 0.00000 0.00000 0.00000 -0.78927 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94436 -0.00000 0.00000 -0.00000 -0.00000 -2.94436 D43 1.25838 0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 0.00000 0.00000 0.00000 0.00000 -0.85262 D45 -0.83185 -0.00000 0.00000 -0.00000 -0.00000 -0.83185 D46 -2.91229 -0.00000 0.00000 0.00000 0.00000 -2.91229 D47 1.25989 -0.00000 0.00000 -0.00000 0.00000 1.25989 D48 -3.04127 0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 0.00000 0.00000 -0.00000 -0.00000 0.10201 D50 1.18382 -0.00000 0.00000 -0.00001 -0.00000 1.18381 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95609 D52 -0.93495 -0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20834 -0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10699 0.00000 -0.00000 -0.00000 -0.00000 1.10699 D55 -0.99397 -0.00000 -0.00000 -0.00000 -0.00000 -0.99397 D56 -3.08674 0.00000 -0.00000 -0.00000 -0.00000 -3.08674 D57 -1.06128 0.00000 0.00000 -0.00000 -0.00000 -1.06128 D58 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D59 1.02818 0.00000 0.00000 -0.00000 -0.00000 1.02818 D60 -3.12772 -0.00000 -0.00000 -0.00000 -0.00000 -3.12773 D61 1.05451 -0.00000 -0.00000 -0.00001 -0.00001 1.05450 D62 -1.03826 -0.00000 -0.00000 -0.00000 -0.00000 -1.03827 D63 1.86206 0.00000 -0.00000 0.00001 0.00001 1.86206 D64 -1.28187 -0.00000 0.00000 0.00000 0.00000 -1.28187 D65 -2.25745 0.00000 -0.00000 0.00001 0.00001 -2.25744 D66 0.88181 0.00000 0.00000 0.00000 0.00000 0.88181 D67 -0.17285 0.00000 -0.00000 0.00001 0.00001 -0.17284 D68 2.96641 0.00000 0.00000 0.00000 0.00000 2.96641 D69 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 -0.00000 -0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D73 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 -0.00000 -0.00000 0.00000 0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 -0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 -0.00000 0.00000 0.00000 0.00000 -3.12636 D87 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D88 0.00709 -0.00000 -0.00000 0.00000 0.00000 0.00709 D89 -2.95573 0.00000 -0.00000 0.00005 0.00005 -2.95568 D90 0.18598 0.00000 -0.00000 0.00005 0.00005 0.18602 D91 0.19432 0.00000 -0.00000 0.00005 0.00005 0.19437 D92 -2.94716 0.00000 -0.00000 0.00005 0.00005 -2.94712 D93 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 -0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 -0.00000 0.00000 0.00000 -3.13327 D102 0.02161 -0.00000 -0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12009 -0.00000 -0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.383658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554418 2.612621 2 9 0 -3.554094 -0.918737 1.742619 3 9 0 -6.940558 -0.985297 -1.485608 4 8 0 -0.784120 0.303277 -1.225352 5 7 0 -2.199451 2.004274 0.782200 6 7 0 1.568144 -1.038739 0.239122 7 7 0 -1.991279 2.741544 -0.328140 8 7 0 -3.824307 3.467327 0.764386 9 7 0 8.693685 0.786846 -1.728467 10 6 0 -1.506140 -0.181098 -0.119034 11 6 0 -0.868134 -1.540070 0.288637 12 6 0 -1.384151 0.833185 1.043624 13 6 0 -2.976530 -0.398013 -0.489639 14 6 0 -0.782426 -2.491896 -0.907133 15 6 0 0.497498 -1.352358 0.898683 16 6 0 -3.934369 -0.761367 0.455065 17 6 0 -3.421671 -0.240935 -1.802845 18 6 0 2.667393 -0.934176 1.067762 19 6 0 -5.270293 -0.964686 0.156716 20 6 0 -4.753959 -0.436128 -2.156012 21 6 0 -3.301326 2.439565 1.411842 22 6 0 2.413732 -1.176042 2.390434 23 6 0 -5.653390 -0.794693 -1.165143 24 6 0 3.971991 -0.574260 0.481018 25 6 0 -2.989369 3.607827 -0.294074 26 6 0 5.156448 -0.667399 1.223884 27 6 0 4.031419 -0.129682 -0.845986 28 6 0 6.373275 -0.316186 0.661444 29 6 0 5.243929 0.222529 -1.419570 30 6 0 6.418291 0.131067 -0.664570 31 6 0 7.678706 0.494328 -1.253981 32 1 0 -1.521200 -1.971805 1.054358 33 1 0 -0.339192 1.142129 1.125773 34 1 0 -1.713608 0.407266 1.991233 35 1 0 -0.121848 -2.073054 -1.666940 36 1 0 -1.771676 -2.650014 -1.342614 37 1 0 -0.383987 -3.456974 -0.587142 38 1 0 -1.023640 1.239191 -1.344038 39 1 0 -2.696383 0.033089 -2.559922 40 1 0 -5.980221 -1.242329 0.925530 41 1 0 -5.096660 -0.315188 -3.176423 42 1 0 -3.668890 1.986885 2.322297 43 1 0 3.092684 -1.145372 3.229624 44 1 0 -3.111360 4.364552 -1.055582 45 1 0 5.134158 -1.028311 2.246389 46 1 0 3.113962 -0.062253 -1.418594 47 1 0 7.288020 -0.391412 1.238403 48 1 0 5.287262 0.568826 -2.446072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441990 0.000000 3 F 8.737538 4.679105 0.000000 4 O 4.533285 4.239684 6.295227 0.000000 5 N 4.974423 3.361764 6.046370 2.987778 0.000000 6 N 2.561299 5.339684 8.681910 3.078772 4.873359 7 N 5.886144 4.486434 6.302733 2.864850 1.348984 8 N 7.043157 4.501946 5.882122 4.817987 2.186549 9 N 9.345888 12.843891 15.736234 9.503461 11.244821 10 C 3.802861 2.864259 5.661021 1.407079 2.463484 11 C 2.834859 3.116808 6.350595 2.386870 3.818164 12 C 3.569224 2.875149 6.370052 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416556 2.827084 14 C 3.953723 4.144654 6.366088 2.813229 5.007729 15 C 1.744947 4.161207 7.819479 2.982481 4.307444 16 C 5.222674 1.351728 3.585183 3.725766 3.281116 17 C 6.218368 3.612100 3.610718 2.754331 3.635553 18 C 2.535282 6.258001 9.941582 4.324651 5.692294 19 C 6.533468 2.337207 2.342529 4.862467 4.316946 20 C 7.371677 4.107543 2.352072 4.143968 4.595015 21 C 5.818026 3.384006 5.776583 4.225499 1.341662 22 C 1.715564 6.008395 10.127331 5.048618 5.829432 23 C 7.477909 3.588525 1.340086 4.991889 4.853458 24 C 3.981455 7.638865 11.095959 5.128583 6.695241 25 C 7.008544 4.995680 6.174823 4.080496 2.086557 26 C 4.699585 8.729593 12.400805 6.498563 7.838506 27 C 4.972448 8.053787 11.023860 4.849824 6.784431 28 C 6.074761 10.004232 13.502433 7.427789 8.882047 29 C 6.290032 9.418446 12.244384 6.031717 7.964063 30 C 6.756559 10.312376 13.430533 7.226262 8.936863 31 C 8.190389 11.711198 14.695776 8.465031 10.198233 32 H 2.790078 2.390671 6.065812 3.303992 4.042684 33 H 3.268003 3.868238 7.411026 2.535631 2.078918 34 H 3.213954 2.281991 6.430293 3.349803 2.061125 35 H 4.399193 4.973716 6.907308 2.506103 5.190310 36 H 4.819697 3.961438 5.432226 3.116239 5.134220 37 H 3.893074 4.681880 7.064351 3.834959 5.915761 38 H 5.159825 4.537323 6.322841 0.973340 2.547307 39 H 6.417868 4.489265 4.494918 2.347516 3.911814 40 H 6.950539 2.580395 2.608045 5.832208 4.985498 41 H 8.324263 5.190449 2.589954 4.773592 5.426271 42 H 5.674325 2.965105 5.834194 4.872601 2.128720 43 H 2.451876 6.814851 11.087154 6.080708 6.626979 44 H 7.964951 5.994922 6.593070 4.683889 3.127289 45 H 4.425598 8.703535 12.638372 6.989430 8.069836 46 H 4.903148 7.428983 10.097023 3.919949 6.111169 47 H 6.776311 10.866634 14.499151 8.468302 9.795895 48 H 7.116027 9.895835 12.363551 6.198577 8.278474 6 7 8 9 10 6 N 0.000000 7 N 5.223200 0.000000 8 N 7.046918 2.253966 0.000000 9 N 7.614296 10.952179 13.042217 0.000000 10 C 3.211704 2.970004 4.411954 10.371289 0.000000 11 C 2.487818 4.469238 5.834322 10.045479 1.555651 12 C 3.587111 2.427380 3.601533 10.452244 1.547716 13 C 4.647115 3.294483 4.151163 11.795444 1.531811 14 C 2.991779 5.402357 6.896329 10.060886 2.546497 15 C 1.296017 4.945618 6.474982 8.868799 2.534198 16 C 5.513729 4.081592 4.241420 12.908622 2.561756 17 C 5.450172 3.621596 4.528135 12.159101 2.551090 18 C 1.380553 6.096121 7.849040 6.862726 4.403861 19 C 6.839334 4.972238 4.701370 14.199101 3.854723 20 C 6.787400 4.590329 4.962856 13.509908 3.842219 21 C 6.098000 2.198852 1.322499 12.508930 3.526209 22 C 2.315603 6.491706 7.944685 7.762480 4.759489 23 C 7.360847 5.159128 5.023290 14.444971 4.320940 24 C 2.460231 6.870945 8.786181 5.387841 5.524904 25 C 6.530375 1.322040 1.355433 12.104098 4.072660 26 C 3.739462 8.069676 9.897527 4.831486 6.813956 27 C 2.841050 6.692160 8.788868 4.832755 5.585308 28 C 4.877471 8.960734 10.877327 3.508941 7.919128 29 C 4.225334 7.738533 9.875792 3.509230 6.886054 30 C 5.070407 8.811847 10.866616 2.596025 7.949318 31 C 6.474459 9.970746 12.051217 1.157967 9.279316 32 H 3.328553 4.934362 5.913758 10.940665 2.140959 33 H 3.029895 2.720549 4.205136 9.479756 2.159224 34 H 3.991331 3.302339 3.914610 11.058571 2.200555 35 H 2.749355 5.335495 7.093332 9.268034 2.809230 36 H 4.031438 5.490563 6.787827 11.022009 2.768248 37 H 3.215803 6.408752 7.849100 10.085474 3.494240 38 H 3.796407 2.055587 4.153766 9.735441 1.936663 39 H 5.212452 3.579631 4.910930 11.445223 2.724057 40 H 7.582243 5.775343 5.182161 15.049411 4.715371 41 H 7.523901 5.205739 5.608590 13.909877 4.717779 42 H 6.396916 3.226252 2.154750 13.064534 3.916342 43 H 3.358377 7.322054 8.671744 7.725760 5.769967 44 H 7.264266 2.101882 2.150719 12.353616 4.910885 45 H 4.092150 8.462380 10.132186 5.636001 7.099758 46 H 2.468015 5.925694 8.084733 5.652460 4.800867 47 H 5.842481 9.918411 11.772781 3.488052 8.900794 48 H 4.860696 7.885652 10.086081 3.488009 7.219959 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530747 3.901754 3.061493 0.000000 15 C 1.507429 2.887595 3.860969 2.489523 0.000000 16 C 3.167944 3.064736 1.393537 3.845134 4.493051 17 C 3.547196 3.661640 1.395470 3.582561 4.888088 18 C 3.670708 4.420312 5.879357 4.269421 2.216283 19 C 4.441561 4.372762 2.449539 4.858508 5.828225 20 C 4.721719 4.817098 2.436700 4.643163 6.143976 21 C 4.797864 2.528162 3.431176 6.003483 5.391945 22 C 3.914168 4.502755 6.160768 4.777116 2.434822 23 C 5.056455 5.074943 2.789130 5.164626 6.511819 24 C 4.939293 5.566478 7.018203 5.311193 3.584966 25 C 5.598216 3.473442 4.010631 6.515601 6.179348 26 C 6.158883 6.712948 8.315892 6.568124 4.720248 27 C 5.223235 5.816024 7.022132 5.362546 4.126428 28 C 7.353563 7.851418 9.420750 7.641872 5.971155 29 C 6.586504 7.097299 8.296130 6.629302 5.512093 30 C 7.536133 8.018041 9.411333 7.667404 6.300801 31 C 8.920030 9.355703 10.719820 8.979343 7.721008 32 H 1.095088 2.808356 2.641729 2.159567 2.117331 33 H 2.859155 1.092765 3.455017 4.187518 2.640849 34 H 2.721355 1.089914 2.897959 4.203899 3.029675 35 H 2.159930 4.169747 3.512977 1.090458 2.735949 36 H 2.170102 4.239927 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722885 38 H 3.227089 2.448620 2.687790 3.764317 3.749638 39 H 3.732507 3.917608 2.133168 3.573583 4.907371 40 H 5.160204 5.044360 3.426037 5.651296 6.478709 41 H 5.602446 5.736748 3.423540 5.338572 6.998343 42 H 4.941600 2.861130 3.751544 6.230599 5.525939 43 H 4.949068 5.360535 7.157291 5.826007 3.494441 44 H 6.457828 4.456509 4.797968 7.242710 7.037475 45 H 6.334209 6.884778 8.582912 6.862416 4.839415 46 H 4.577736 5.205511 6.170071 4.620238 3.725591 47 H 8.291220 8.760373 10.408994 8.610892 6.866587 48 H 7.057973 7.533632 8.547085 6.969753 6.149811 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632384 6.767398 0.000000 19 C 1.383851 2.789462 7.989856 0.000000 20 C 2.755945 1.392056 8.106617 2.427897 0.000000 21 C 3.400313 4.187336 6.864847 4.128086 4.807217 22 C 6.649510 7.246374 1.368322 8.004898 8.520178 23 C 2.362461 2.386185 8.616308 1.386713 1.385411 24 C 7.908616 7.745539 1.475054 9.256210 9.116755 25 C 4.532559 4.156470 7.381284 5.129688 4.788962 26 C 9.123753 9.106431 2.508174 10.485426 10.473460 27 C 8.096020 7.515086 2.483990 9.392789 8.887798 28 C 10.319317 10.100463 3.778963 11.672531 11.479015 29 C 9.419312 8.686445 3.763418 10.697804 10.046589 30 C 10.451200 9.912563 4.266726 11.768525 11.285623 31 C 11.805131 11.138233 5.704767 13.107073 12.500023 32 H 2.765446 3.843346 4.315225 3.984438 4.807859 33 H 4.122917 4.471169 3.654307 5.449174 5.722865 34 H 2.942328 4.211018 4.673910 4.230569 5.211016 35 H 4.556176 3.776766 4.068846 5.573211 4.937122 36 H 3.387606 2.956003 5.334730 4.162768 3.802226 37 H 4.577958 4.587850 4.291170 5.535414 5.539271 38 H 3.963754 2.855142 4.915692 5.014319 4.169086 39 H 3.354686 1.083650 6.547197 3.873072 2.148704 40 H 2.153642 3.872079 8.654272 1.082662 3.413147 41 H 3.838972 2.167445 8.869993 3.400267 1.083194 42 H 3.333155 4.694795 7.089072 3.995748 5.206113 43 H 7.564727 8.281339 2.213397 8.911497 9.543475 44 H 5.406889 4.676025 8.122752 5.876345 5.191879 45 H 9.247609 9.498341 2.735498 10.612416 10.840050 46 H 7.326549 6.549357 2.672385 8.578561 7.911242 47 H 11.255776 11.134151 4.655524 12.617841 12.511328 48 H 9.758303 8.770118 4.633547 10.981263 10.095553 21 22 23 24 25 21 C 0.000000 22 C 6.833165 0.000000 23 C 4.757466 8.824172 0.000000 24 C 7.927845 2.536963 9.767620 0.000000 25 C 2.091005 7.699707 5.218999 8.157889 0.000000 26 C 9.012353 3.023582 11.071416 1.401236 9.323953 27 C 8.091228 3.766456 9.712859 1.400757 7.972769 28 C 10.087377 4.405308 12.173991 2.421842 10.196568 29 C 9.271112 4.947943 10.947650 2.421762 8.972969 30 C 10.203510 5.203660 12.117470 2.791817 10.036394 31 C 11.465238 6.617541 13.394561 4.229875 11.154512 32 H 4.770411 4.231079 4.835987 5.697104 5.925038 33 H 3.246447 3.814691 6.102482 4.684869 3.888325 34 H 2.643252 4.438599 5.189345 5.964074 4.134463 35 H 6.320736 4.867862 5.699470 4.860003 6.509980 36 H 5.985872 5.798782 4.305975 6.373703 6.460865 37 H 6.875753 4.679299 5.931984 5.331562 7.535603 38 H 3.771422 5.620957 5.059968 5.619232 3.252222 39 H 4.683161 7.216737 3.372613 7.354142 4.242483 40 H 4.579227 8.521079 2.162894 9.984510 5.827232 41 H 5.644827 9.388128 2.141289 9.781842 5.304588 42 H 1.081180 6.856168 4.882382 8.266368 3.151920 43 H 7.552448 1.079888 9.794425 2.941800 8.485324 44 H 3.135259 8.549844 5.752541 8.770796 1.080467 45 H 9.158604 2.728240 11.316551 2.161788 9.692235 46 H 7.444890 4.029831 8.801543 2.146367 7.210040 47 H 10.962608 5.069666 13.168894 3.406335 11.134053 48 H 9.599324 5.890121 11.099452 3.406529 9.075751 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721721 3.722707 2.455594 2.455491 1.438058 32 H 6.805968 6.151122 8.075778 7.530099 8.391204 33 H 5.786715 4.960603 6.884729 6.204488 7.063367 34 H 6.995813 6.429888 8.227357 7.750807 8.559051 35 H 6.180060 4.658357 7.120013 5.841443 6.973974 36 H 7.649613 6.346229 8.706505 7.581301 8.675812 37 H 6.462041 5.534771 7.555403 6.775332 7.690970 38 H 6.958649 5.260750 7.820199 6.349939 7.554598 39 H 8.744989 6.944595 9.631090 8.024017 9.310169 40 H 11.155490 10.227863 12.390978 11.559707 12.575282 41 H 11.163018 9.422695 12.094984 10.502545 11.794178 42 H 9.281073 8.591428 10.435883 9.826131 10.682540 43 H 2.917289 4.303888 4.247985 5.302265 5.277662 44 H 9.943497 8.441645 10.715213 9.332721 10.435014 45 H 1.084560 3.403872 2.134146 3.875035 3.386272 46 H 3.394207 1.083584 3.874812 2.148921 3.394778 47 H 2.149414 3.875388 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388657 3.331490 0.000000 34 H 9.937533 2.564124 1.782712 0.000000 35 H 8.222569 3.061683 4.264257 4.697650 0.000000 36 H 9.960144 2.503633 4.746082 4.523811 1.777639 37 H 9.003582 2.488675 4.907936 4.832004 1.774801 38 H 8.734630 4.038609 2.564734 3.506022 3.447965 39 H 10.467125 4.296938 4.513389 4.671067 3.444050 40 H 13.940321 4.520133 6.127557 4.696901 6.459995 41 H 12.944539 5.781678 6.577703 6.218653 5.487930 42 H 11.991056 4.678831 3.637605 2.535335 6.706610 43 H 6.619890 5.167465 4.629969 5.200456 5.930443 44 H 11.464882 6.865120 4.777786 5.186222 7.124163 45 H 4.587564 6.826779 5.993676 7.001278 6.635604 46 H 4.601497 5.589866 4.455178 5.928979 3.817782 47 H 2.673790 8.951753 7.780668 9.068294 8.134807 48 H 2.673132 8.066162 6.689076 8.290233 6.070012 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960489 4.799585 0.000000 39 H 3.088035 4.628129 2.393978 0.000000 40 H 4.983764 6.205696 5.989706 4.955669 0.000000 41 H 4.457554 6.227719 4.728977 2.502539 4.297242 42 H 6.207400 6.992211 4.582402 5.347817 4.209636 43 H 6.843340 5.656717 6.599140 8.271694 9.361402 44 H 7.147116 8.296642 3.769570 4.604000 6.602445 45 H 7.949931 6.661624 7.480054 9.249031 11.194637 46 H 5.529171 4.944805 4.338094 5.922147 9.465287 47 H 9.687158 8.461087 8.855030 10.690921 13.299180 48 H 7.836272 7.199011 6.441378 8.002410 11.899754 41 42 43 44 45 41 H 0.000000 42 H 6.129763 0.000000 43 H 10.430340 7.506874 0.000000 44 H 5.508117 4.168238 9.338758 0.000000 45 H 11.601081 9.305419 2.268937 10.391080 0.000000 46 H 8.400491 8.012509 4.772791 7.647418 4.294946 47 H 13.148263 11.264325 4.704707 11.663133 2.461869 48 H 10.447044 10.245042 6.322039 9.320829 4.959181 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893951 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867088356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2088 137. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2456 957. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000873 -0.000003340 -0.000001661 2 9 0.000000419 -0.000002405 -0.000000218 3 9 -0.000000244 0.000001278 0.000000180 4 8 -0.000000338 0.000001378 0.000000707 5 7 0.000000219 -0.000001049 0.000003376 6 7 -0.000000226 -0.000000198 -0.000001446 7 7 -0.000000436 0.000000668 0.000004213 8 7 -0.000000030 -0.000001263 0.000005529 9 7 -0.000000451 0.000002768 -0.000000548 10 6 -0.000000255 0.000000044 -0.000000062 11 6 0.000000216 -0.000000484 -0.000001586 12 6 0.000000137 -0.000001637 0.000001341 13 6 0.000000094 0.000000319 0.000000436 14 6 0.000000014 0.000001190 -0.000002650 15 6 0.000000268 -0.000000989 -0.000002146 16 6 0.000000374 -0.000000769 -0.000000468 17 6 -0.000000276 0.000001878 0.000000590 18 6 0.000000816 -0.000001266 -0.000001171 19 6 -0.000000044 -0.000000630 -0.000000089 20 6 -0.000000174 0.000002303 0.000000390 21 6 -0.000000393 -0.000001866 0.000003303 22 6 0.000000269 -0.000002579 -0.000002030 23 6 -0.000000276 0.000000924 0.000000456 24 6 0.000000045 -0.000000357 -0.000001341 25 6 -0.000000154 -0.000000249 0.000004461 26 6 0.000000062 -0.000001144 -0.000001692 27 6 -0.000000072 0.000001252 -0.000000682 28 6 0.000000289 -0.000000237 -0.000001668 29 6 -0.000000351 0.000002131 -0.000000772 30 6 -0.000000259 0.000001255 -0.000000727 31 6 -0.000000058 0.000002076 -0.000000870 32 1 0.000000344 -0.000001437 -0.000002014 33 1 0.000000182 -0.000001456 0.000001542 34 1 0.000000369 -0.000002538 0.000000964 35 1 -0.000000186 0.000001971 -0.000002432 36 1 -0.000000087 0.000001457 -0.000002814 37 1 0.000000181 0.000000608 -0.000004073 38 1 -0.000000401 0.000001494 0.000001770 39 1 -0.000000541 0.000002913 0.000000602 40 1 0.000000265 -0.000001597 -0.000000289 41 1 -0.000000586 0.000003476 0.000000698 42 1 0.000000403 -0.000003201 0.000003258 43 1 0.000000631 -0.000003741 -0.000001865 44 1 -0.000000581 0.000001066 0.000006116 45 1 0.000000515 -0.000002330 -0.000002110 46 1 -0.000000317 0.000001926 -0.000000588 47 1 0.000000234 -0.000000955 -0.000001746 48 1 -0.000000483 0.000003344 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006116 RMS 0.000001662 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 0.000000093 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 20 DE= -1.73D-11 DEPred=-2.38D-11 R= 7.25D-01 Trust test= 7.25D-01 RLast= 1.02D-04 DXMaxT set to 7.61D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00276 0.00444 0.00503 0.00541 Eigenvalues --- 0.00774 0.00935 0.01255 0.01407 0.01496 Eigenvalues --- 0.01542 0.01800 0.01884 0.02083 0.02095 Eigenvalues --- 0.02123 0.02148 0.02154 0.02182 0.02186 Eigenvalues --- 0.02194 0.02200 0.02204 0.02212 0.02223 Eigenvalues --- 0.02237 0.02257 0.02273 0.02282 0.02304 Eigenvalues --- 0.02425 0.02494 0.02517 0.02804 0.04025 Eigenvalues --- 0.04874 0.05090 0.05260 0.05623 0.05642 Eigenvalues --- 0.05719 0.05814 0.06661 0.06822 0.07134 Eigenvalues --- 0.07726 0.08411 0.08503 0.09281 0.12423 Eigenvalues --- 0.14826 0.15562 0.15851 0.15937 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16029 0.16087 0.16146 0.16280 0.17217 Eigenvalues --- 0.17542 0.19434 0.20299 0.21976 0.22034 Eigenvalues --- 0.22650 0.22767 0.23510 0.23943 0.24163 Eigenvalues --- 0.24246 0.24459 0.24907 0.24975 0.25035 Eigenvalues --- 0.25260 0.25471 0.25970 0.26433 0.27548 Eigenvalues --- 0.28599 0.28864 0.29467 0.30583 0.31525 Eigenvalues --- 0.32636 0.33355 0.33800 0.34075 0.34542 Eigenvalues --- 0.34564 0.34572 0.34749 0.34898 0.35268 Eigenvalues --- 0.35476 0.35482 0.35539 0.35573 0.35645 Eigenvalues --- 0.35657 0.35738 0.35929 0.36102 0.36308 Eigenvalues --- 0.37109 0.39965 0.40666 0.41923 0.42626 Eigenvalues --- 0.43186 0.43786 0.44640 0.45844 0.46552 Eigenvalues --- 0.46700 0.47171 0.47306 0.47498 0.47614 Eigenvalues --- 0.48080 0.49422 0.49468 0.51701 0.52444 Eigenvalues --- 0.53039 0.53427 0.54906 0.56775 0.62037 Eigenvalues --- 0.64374 0.65783 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.37310641D-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: 0.22224 0.77776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24195 -0.00000 0.00000 -0.00000 -0.00000 3.24195 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53240 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 -0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56084 -0.00000 0.00000 -0.00000 0.00000 1.56084 A2 1.87612 0.00000 -0.00000 0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 -0.00000 1.91314 A5 2.26387 0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 0.00000 -0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 0.00000 1.91183 A20 1.88219 0.00000 -0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89927 -0.00000 0.00000 -0.00000 0.00000 1.89927 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 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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=-3.229091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554425 2.612618 2 9 0 -3.554096 -0.918737 1.742616 3 9 0 -6.940556 -0.985288 -1.485616 4 8 0 -0.784119 0.303284 -1.225348 5 7 0 -2.199452 2.004271 0.782211 6 7 0 1.568144 -1.038740 0.239120 7 7 0 -1.991280 2.741548 -0.328125 8 7 0 -3.824314 3.467318 0.764400 9 7 0 8.693686 0.786841 -1.728472 10 6 0 -1.506139 -0.181096 -0.119033 11 6 0 -0.868134 -1.540069 0.288633 12 6 0 -1.384150 0.833182 1.043629 13 6 0 -2.976528 -0.398008 -0.489639 14 6 0 -0.782426 -2.491892 -0.907140 15 6 0 0.497498 -1.352360 0.898680 16 6 0 -3.934369 -0.761364 0.455062 17 6 0 -3.421668 -0.240929 -1.802846 18 6 0 2.667394 -0.934178 1.067760 19 6 0 -5.270293 -0.964681 0.156711 20 6 0 -4.753956 -0.436120 -2.156015 21 6 0 -3.301331 2.439555 1.411852 22 6 0 2.413731 -1.176046 2.390432 23 6 0 -5.653388 -0.794686 -1.165149 24 6 0 3.971992 -0.574261 0.481017 25 6 0 -2.989375 3.607825 -0.294058 26 6 0 5.156444 -0.667361 1.223895 27 6 0 4.031425 -0.129722 -0.846000 28 6 0 6.373271 -0.316150 0.661454 29 6 0 5.243934 0.222487 -1.419585 30 6 0 6.418291 0.131063 -0.664574 31 6 0 7.678707 0.494323 -1.253986 32 1 0 -1.521200 -1.971806 1.054353 33 1 0 -0.339191 1.142128 1.125778 34 1 0 -1.713605 0.407260 1.991237 35 1 0 -0.121848 -2.073047 -1.666946 36 1 0 -1.771676 -2.650008 -1.342621 37 1 0 -0.383988 -3.456971 -0.587152 38 1 0 -1.023640 1.239198 -1.344032 39 1 0 -2.696379 0.033096 -2.559922 40 1 0 -5.980222 -1.242325 0.925523 41 1 0 -5.096655 -0.315178 -3.176427 42 1 0 -3.668894 1.986869 2.322304 43 1 0 3.092682 -1.145380 3.229623 44 1 0 -3.111366 4.364554 -1.055563 45 1 0 5.134151 -1.028240 2.246411 46 1 0 3.113971 -0.062322 -1.418617 47 1 0 7.288013 -0.391346 1.238422 48 1 0 5.287271 0.568753 -2.446098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441993 0.000000 3 F 8.737539 4.679105 0.000000 4 O 4.533284 4.239684 6.295226 0.000000 5 N 4.974421 3.361758 6.046369 2.987779 0.000000 6 N 2.561299 5.339686 8.681909 3.078772 4.873361 7 N 5.886143 4.486429 6.302731 2.864852 1.348984 8 N 7.043156 4.501933 5.882112 4.817986 2.186549 9 N 9.345889 12.843893 15.736230 9.503459 11.244826 10 C 3.802861 2.864258 5.661021 1.407079 2.463484 11 C 2.834859 3.116811 6.350594 2.386870 3.818164 12 C 3.569222 2.875147 6.370052 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416555 2.827083 14 C 3.953723 4.144656 6.366086 2.813231 5.007729 15 C 1.744947 4.161210 7.819479 2.982481 4.307445 16 C 5.222676 1.351728 3.585183 3.725765 3.281113 17 C 6.218367 3.612100 3.610718 2.754330 3.635555 18 C 2.535282 6.258003 9.941581 4.324650 5.692294 19 C 6.533469 2.337207 2.342529 4.862466 4.316942 20 C 7.371676 4.107543 2.352072 4.143967 4.595016 21 C 5.818025 3.383994 5.776576 4.225498 1.341662 22 C 1.715563 6.008397 10.127331 5.048616 5.829430 23 C 7.477910 3.588525 1.340086 4.991888 4.853457 24 C 3.981455 7.638867 11.095958 5.128582 6.695242 25 C 7.008543 4.995670 6.174815 4.080496 2.086557 26 C 4.699586 8.729591 12.400804 6.498556 7.838489 27 C 4.972449 8.053794 11.023859 4.849831 6.784454 28 C 6.074761 10.004230 13.502431 7.427782 8.882033 29 C 6.290034 9.418452 12.244381 6.031723 7.964085 30 C 6.756560 10.312378 13.430531 7.226260 8.936867 31 C 8.190390 11.711200 14.695773 8.465030 10.198238 32 H 2.790079 2.390675 6.065812 3.303992 4.042682 33 H 3.268004 3.868238 7.411025 2.535629 2.078918 34 H 3.213950 2.281992 6.430297 3.349802 2.061125 35 H 4.399194 4.973718 6.907306 2.506105 5.190312 36 H 4.819697 3.961440 5.432224 3.116240 5.134220 37 H 3.893074 4.681883 7.064350 3.834960 5.915761 38 H 5.159825 4.537321 6.322838 0.973340 2.547309 39 H 6.417866 4.489265 4.494917 2.347515 3.911818 40 H 6.950542 2.580396 2.608045 5.832208 4.985494 41 H 8.324263 5.190448 2.589954 4.773591 5.426273 42 H 5.674323 2.965091 5.834187 4.872599 2.128720 43 H 2.451875 6.814853 11.087154 6.080706 6.626976 44 H 7.964950 5.994913 6.593061 4.683889 3.127288 45 H 4.425598 8.703530 12.638371 6.989420 8.069805 46 H 4.903150 7.428994 10.097022 3.919965 6.111212 47 H 6.776311 10.866631 14.499149 8.468293 9.795871 48 H 7.116029 9.895843 12.363548 6.198587 8.278509 6 7 8 9 10 6 N 0.000000 7 N 5.223202 0.000000 8 N 7.046920 2.253966 0.000000 9 N 7.614296 10.952185 13.042227 0.000000 10 C 3.211705 2.970004 4.411951 10.371289 0.000000 11 C 2.487818 4.469238 5.834319 10.045478 1.555651 12 C 3.587111 2.427380 3.601533 10.452247 1.547716 13 C 4.647115 3.294482 4.151157 11.795443 1.531811 14 C 2.991779 5.402358 6.896326 10.060883 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534199 16 C 5.513730 4.081588 4.241409 12.908622 2.561756 17 C 5.450170 3.621599 4.528131 12.159097 2.551089 18 C 1.380554 6.096121 7.849042 6.862727 4.403861 19 C 6.839335 4.972235 4.701357 14.199100 3.854723 20 C 6.787398 4.590330 4.962850 13.509903 3.842219 21 C 6.098002 2.198852 1.322499 12.508938 3.526206 22 C 2.315602 6.491704 7.944684 7.762482 4.759488 23 C 7.360847 5.159127 5.023280 14.444968 4.320940 24 C 2.460231 6.870947 8.786185 5.387841 5.524903 25 C 6.530377 1.322040 1.355433 12.104107 4.072658 26 C 3.739465 8.069659 9.897511 4.831486 6.813951 27 C 2.841047 6.692186 8.788897 4.832755 5.585314 28 C 4.877473 8.960720 10.877314 3.508940 7.919123 29 C 4.225331 7.738558 9.875820 3.509230 6.886059 30 C 5.070407 8.811851 10.866624 2.596025 7.949318 31 C 6.474459 9.970751 12.051226 1.157967 9.279316 32 H 3.328553 4.934362 5.913753 10.940665 2.140959 33 H 3.029897 2.720547 4.205138 9.479759 2.159223 34 H 3.991329 3.302339 3.914611 11.058572 2.200556 35 H 2.749355 5.335498 7.093330 9.268030 2.809230 36 H 4.031438 5.490564 6.787822 11.022005 2.768249 37 H 3.215803 6.408753 7.849096 10.085470 3.494240 38 H 3.796409 2.055590 4.153766 9.735443 1.936663 39 H 5.212449 3.579636 4.910930 11.445218 2.724057 40 H 7.582245 5.775338 5.182147 15.049411 4.715371 41 H 7.523898 5.205741 5.608587 13.909871 4.717779 42 H 6.396917 3.226252 2.154750 13.064542 3.916339 43 H 3.358378 7.322052 8.671744 7.725764 5.769966 44 H 7.264269 2.101882 2.150719 12.353626 4.910883 45 H 4.092155 8.462347 10.132151 5.636000 7.099749 46 H 2.468008 5.925744 8.084782 5.652460 4.800879 47 H 5.842484 9.918385 11.772756 3.488052 8.900786 48 H 4.860692 7.885693 10.086126 3.488010 7.219967 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530747 3.901755 3.061493 0.000000 15 C 1.507429 2.887595 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845135 4.493052 17 C 3.547194 3.661641 1.395470 3.582558 4.888086 18 C 3.670709 4.420311 5.879356 4.269421 2.216283 19 C 4.441562 4.372762 2.449539 4.858508 5.828226 20 C 4.721718 4.817099 2.436700 4.643160 6.143975 21 C 4.797861 2.528162 3.431171 6.003480 5.391945 22 C 3.914168 4.502752 6.160767 4.777117 2.434822 23 C 5.056455 5.074944 2.789130 5.164625 6.511819 24 C 4.939293 5.566478 7.018203 5.311193 3.584966 25 C 5.598215 3.473442 4.010626 6.515600 6.179348 26 C 6.158886 6.712935 8.315888 6.568135 4.720251 27 C 5.223231 5.816040 7.022135 5.362531 4.126425 28 C 7.353565 7.851407 9.420746 7.641880 5.971157 29 C 6.586501 7.097314 8.296132 6.629289 5.512091 30 C 7.536132 8.018043 9.411331 7.667402 6.300801 31 C 8.920029 9.355705 10.719819 8.979340 7.721008 32 H 1.095088 2.808355 2.641729 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187518 2.640851 34 H 2.721354 1.089914 2.897962 4.203898 3.029673 35 H 2.159930 4.169747 3.512976 1.090458 2.735949 36 H 2.170102 4.239927 2.692721 1.092365 3.443323 37 H 2.162385 4.697359 4.010988 1.092027 2.722884 38 H 3.227089 2.448621 2.687788 3.764318 3.749639 39 H 3.732505 3.917610 2.133168 3.573580 4.907369 40 H 5.160206 5.044360 3.426038 5.651297 6.478711 41 H 5.602445 5.736750 3.423540 5.338569 6.998342 42 H 4.941596 2.861129 3.751538 6.230594 5.525937 43 H 4.949067 5.360532 7.157290 5.826008 3.494441 44 H 6.457827 4.456508 4.797963 7.242709 7.037476 45 H 6.334216 6.884753 8.582907 6.862437 4.839420 46 H 4.577729 5.205542 6.170078 4.620208 3.725586 47 H 8.291224 8.760354 10.408988 8.610906 6.866590 48 H 7.057967 7.533656 8.547089 6.969732 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632385 6.767396 0.000000 19 C 1.383851 2.789462 7.989857 0.000000 20 C 2.755945 1.392056 8.106616 2.427897 0.000000 21 C 3.400304 4.187333 6.864848 4.128076 4.807213 22 C 6.649511 7.246372 1.368322 8.004899 8.520176 23 C 2.362461 2.386185 8.616307 1.386713 1.385411 24 C 7.908617 7.745537 1.475054 9.256210 9.116752 25 C 4.532550 4.156468 7.381285 5.129678 4.788958 26 C 9.123750 9.106427 2.508175 10.485424 10.473456 27 C 8.096024 7.515085 2.483990 9.392791 8.887797 28 C 10.319314 10.100458 3.778964 11.672529 11.479011 29 C 9.419316 8.686443 3.763419 10.697805 10.046586 30 C 10.451200 9.912560 4.266726 11.768524 11.285619 31 C 11.805131 11.138229 5.704768 13.107072 12.500019 32 H 2.765448 3.843345 4.315226 3.984439 4.807859 33 H 4.122917 4.471169 3.654307 5.449174 5.722865 34 H 2.942331 4.211021 4.673907 4.230572 5.211020 35 H 4.556176 3.776763 4.068847 5.573211 4.937119 36 H 3.387607 2.956001 5.334731 4.162768 3.802223 37 H 4.577959 4.587847 4.291171 5.535414 5.539268 38 H 3.963752 2.855139 4.915693 5.014316 4.169083 39 H 3.354686 1.083650 6.547195 3.873072 2.148704 40 H 2.153642 3.872079 8.654274 1.082662 3.413147 41 H 3.838972 2.167445 8.869991 3.400267 1.083194 42 H 3.333145 4.694792 7.089072 3.995737 5.206109 43 H 7.564728 8.281337 2.213397 8.911498 9.543473 44 H 5.406880 4.676023 8.122753 5.876335 5.191875 45 H 9.247606 9.498336 2.735500 10.612414 10.840047 46 H 7.326556 6.549359 2.672384 8.578565 7.911242 47 H 11.255772 11.134145 4.655525 12.617838 12.511323 48 H 9.758308 8.770118 4.633547 10.981265 10.095551 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757459 8.824172 0.000000 24 C 7.927847 2.536964 9.767619 0.000000 25 C 2.091005 7.699705 5.218991 8.157892 0.000000 26 C 9.012337 3.023581 11.071414 1.401236 9.323935 27 C 8.091253 3.766459 9.712859 1.400757 7.972799 28 C 10.087365 4.405308 12.173989 2.421843 10.196554 29 C 9.271137 4.947946 10.947648 2.421762 8.972998 30 C 10.203516 5.203662 12.117468 2.791817 10.036400 31 C 11.465245 6.617543 13.394558 4.229875 11.154520 32 H 4.770406 4.231079 4.835988 5.697105 5.925035 33 H 3.246449 3.814690 6.102482 4.684870 3.888325 34 H 2.643253 4.438594 5.189349 5.964072 4.134463 35 H 6.320734 4.867863 5.699469 4.860003 6.509980 36 H 5.985868 5.798783 4.305973 6.373703 6.460863 37 H 6.875749 4.679301 5.931983 5.331562 7.535601 38 H 3.771423 5.620956 5.059965 5.619233 3.252223 39 H 4.683161 7.216734 3.372613 7.354139 4.242484 40 H 4.579216 8.521080 2.162894 9.984511 5.827221 41 H 5.644825 9.388126 2.141289 9.781838 5.304586 42 H 1.081180 6.856166 4.882375 8.266370 3.151920 43 H 7.552447 1.079888 9.794425 2.941802 8.485323 44 H 3.135258 8.549843 5.752533 8.770799 1.080467 45 H 9.158573 2.728236 11.316550 2.161788 9.692201 46 H 7.444934 4.029835 8.801544 2.146367 7.210093 47 H 10.962585 5.069664 13.168891 3.406335 11.134027 48 H 9.599362 5.890125 11.099451 3.406529 9.075797 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721721 3.722707 2.455594 2.455491 1.438058 32 H 6.805972 6.151118 8.075781 7.530095 8.391203 33 H 5.786699 4.960624 6.884716 6.204506 7.063369 34 H 6.995798 6.429901 8.227345 7.750819 8.559051 35 H 6.180071 4.658341 7.120022 5.841428 6.973971 36 H 7.649623 6.346215 8.706513 7.581288 8.675809 37 H 6.462058 5.534750 7.555416 6.775313 7.690968 38 H 6.958639 5.260766 7.820191 6.349952 7.554600 39 H 8.744984 6.944593 9.631084 8.024014 9.310164 40 H 11.155490 10.227867 12.390978 11.559710 12.575283 41 H 11.163015 9.422691 12.094979 10.502540 11.794173 42 H 9.281058 8.591450 10.435871 9.826153 10.682545 43 H 2.917286 4.303893 4.247985 5.302271 5.277665 44 H 9.943479 8.441676 10.715198 9.332752 10.435022 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388659 3.331491 0.000000 34 H 9.937533 2.564123 1.782712 0.000000 35 H 8.222565 3.061683 4.264258 4.697650 0.000000 36 H 9.960141 2.503633 4.746083 4.523811 1.777639 37 H 9.003579 2.488675 4.907937 4.832002 1.774801 38 H 8.734632 4.038609 2.564734 3.506023 3.447966 39 H 10.467120 4.296936 4.513388 4.671070 3.444046 40 H 13.940321 4.520135 6.127557 4.696904 6.459995 41 H 12.944533 5.781677 6.577703 6.218657 5.487926 42 H 11.991063 4.678825 3.637607 2.535336 6.706607 43 H 6.619894 5.167465 4.629968 5.200450 5.930444 44 H 11.464891 6.865117 4.777785 5.186222 7.124164 45 H 4.587563 6.826787 5.993646 7.001252 6.635625 46 H 4.601497 5.589859 4.455218 5.929005 3.817749 47 H 2.673789 8.951758 7.780647 9.068275 8.134821 48 H 2.673132 8.066156 6.689105 8.290252 6.069988 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960490 4.799586 0.000000 39 H 3.088032 4.628126 2.393976 0.000000 40 H 4.983765 6.205697 5.989703 4.955669 0.000000 41 H 4.457550 6.227715 4.728974 2.502538 4.297242 42 H 6.207394 6.992205 4.582402 5.347817 4.209624 43 H 6.843340 5.656718 6.599140 8.271691 9.361404 44 H 7.147114 8.296641 3.769570 4.604002 6.602434 45 H 7.949952 6.661657 7.480037 9.249026 11.194636 46 H 5.529144 4.944764 4.338126 5.922148 9.465292 47 H 9.687172 8.461109 8.855017 10.690914 13.299178 48 H 7.836250 7.198980 6.441401 8.002409 11.899758 41 42 43 44 45 41 H 0.000000 42 H 6.129760 0.000000 43 H 10.430338 7.506872 0.000000 44 H 5.508114 4.168238 9.338758 0.000000 45 H 11.601078 9.305389 2.268926 10.391045 0.000000 46 H 8.400488 8.012548 4.772798 7.647473 4.294946 47 H 13.148258 11.264303 4.704704 11.663105 2.461868 48 H 10.447039 10.245077 6.322047 9.320879 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893952 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869415526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3448 485. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000658 -0.000003238 -0.000001660 2 9 0.000000438 -0.000002404 -0.000000227 3 9 -0.000000231 0.000001278 0.000000182 4 8 -0.000000264 0.000001352 0.000000629 5 7 0.000000290 -0.000001042 0.000003138 6 7 -0.000000162 -0.000000250 -0.000001250 7 7 -0.000000603 0.000000591 0.000004141 8 7 -0.000000206 -0.000001226 0.000005391 9 7 -0.000000501 0.000002747 -0.000000523 10 6 -0.000000088 0.000000057 0.000000059 11 6 0.000000286 -0.000000488 -0.000001580 12 6 0.000000171 -0.000001564 0.000001372 13 6 0.000000050 0.000000261 0.000000482 14 6 -0.000000005 0.000001149 -0.000002656 15 6 0.000000323 -0.000000958 -0.000002196 16 6 0.000000295 -0.000000850 -0.000000292 17 6 -0.000000411 0.000001916 0.000000365 18 6 0.000000799 -0.000001126 -0.000001310 19 6 -0.000000154 -0.000000603 -0.000000275 20 6 -0.000000286 0.000002262 0.000000411 21 6 -0.000000233 -0.000001903 0.000003498 22 6 0.000000398 -0.000002659 -0.000002104 23 6 -0.000000143 0.000000943 0.000000525 24 6 0.000000037 -0.000000387 -0.000001351 25 6 0.000000116 -0.000000229 0.000004559 26 6 -0.000000049 -0.000001153 -0.000001805 27 6 -0.000000082 0.000001289 -0.000000600 28 6 0.000000221 -0.000000384 -0.000001480 29 6 -0.000000605 0.000002151 -0.000000771 30 6 -0.000000359 0.000001222 -0.000000689 31 6 0.000000268 0.000002199 -0.000001036 32 1 0.000000295 -0.000001456 -0.000001984 33 1 0.000000144 -0.000001460 0.000001565 34 1 0.000000332 -0.000002564 0.000000978 35 1 -0.000000173 0.000001987 -0.000002445 36 1 -0.000000101 0.000001455 -0.000002823 37 1 0.000000174 0.000000630 -0.000004090 38 1 -0.000000377 0.000001520 0.000001817 39 1 -0.000000504 0.000002917 0.000000622 40 1 0.000000316 -0.000001598 -0.000000257 41 1 -0.000000562 0.000003479 0.000000717 42 1 0.000000324 -0.000003204 0.000003318 43 1 0.000000677 -0.000003743 -0.000001859 44 1 -0.000000631 0.000001085 0.000006117 45 1 0.000000544 -0.000002416 -0.000002101 46 1 -0.000000256 0.000001995 -0.000000572 47 1 0.000000297 -0.000001013 -0.000001745 48 1 -0.000000469 0.000003432 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006117 RMS 0.000001664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000082 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 21 DE= -8.19D-12 DEPred=-3.23D-11 R= 2.53D-01 Trust test= 2.53D-01 RLast= 7.34D-05 DXMaxT set to 7.61D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00198 0.00238 0.00423 0.00519 0.00547 Eigenvalues --- 0.00816 0.00932 0.01235 0.01404 0.01489 Eigenvalues --- 0.01544 0.01800 0.01871 0.02081 0.02099 Eigenvalues --- 0.02108 0.02148 0.02154 0.02182 0.02187 Eigenvalues --- 0.02191 0.02201 0.02205 0.02211 0.02223 Eigenvalues --- 0.02237 0.02258 0.02273 0.02282 0.02304 Eigenvalues --- 0.02429 0.02495 0.02514 0.02798 0.04022 Eigenvalues --- 0.04874 0.05095 0.05246 0.05627 0.05641 Eigenvalues --- 0.05719 0.05822 0.06529 0.06750 0.07084 Eigenvalues --- 0.07717 0.08427 0.08473 0.09276 0.12428 Eigenvalues --- 0.14817 0.15083 0.15835 0.15932 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16031 0.16072 0.16164 0.16290 0.17236 Eigenvalues --- 0.17456 0.19194 0.20380 0.21468 0.22003 Eigenvalues --- 0.22546 0.22743 0.23486 0.23955 0.24127 Eigenvalues --- 0.24205 0.24470 0.24896 0.24973 0.25034 Eigenvalues --- 0.25263 0.25434 0.25973 0.26476 0.27532 Eigenvalues --- 0.28346 0.28843 0.29472 0.30408 0.31482 Eigenvalues --- 0.32555 0.33200 0.33774 0.34054 0.34538 Eigenvalues --- 0.34557 0.34571 0.34749 0.34897 0.35254 Eigenvalues --- 0.35473 0.35484 0.35533 0.35568 0.35630 Eigenvalues --- 0.35663 0.35719 0.35935 0.36103 0.36289 Eigenvalues --- 0.37062 0.40047 0.40441 0.41936 0.42644 Eigenvalues --- 0.43210 0.43552 0.44550 0.45841 0.46323 Eigenvalues --- 0.46697 0.46981 0.47267 0.47507 0.47622 Eigenvalues --- 0.48085 0.49048 0.49447 0.51059 0.52401 Eigenvalues --- 0.53000 0.53429 0.54847 0.56772 0.61666 Eigenvalues --- 0.64444 0.65906 1.30220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.96227987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42163 0.57837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24195 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.745642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554427 2.612622 2 9 0 -3.554101 -0.918724 1.742619 3 9 0 -6.940553 -0.985284 -1.485622 4 8 0 -0.784117 0.303282 -1.225345 5 7 0 -2.199451 2.004273 0.782213 6 7 0 1.568145 -1.038741 0.239122 7 7 0 -1.991275 2.741552 -0.328120 8 7 0 -3.824322 3.467309 0.764389 9 7 0 8.693682 0.786844 -1.728478 10 6 0 -1.506138 -0.181096 -0.119030 11 6 0 -0.868134 -1.540069 0.288639 12 6 0 -1.384149 0.833184 1.043632 13 6 0 -2.976526 -0.398008 -0.489638 14 6 0 -0.782428 -2.491895 -0.907132 15 6 0 0.497499 -1.352361 0.898684 16 6 0 -3.934370 -0.761357 0.455063 17 6 0 -3.421662 -0.240934 -1.802847 18 6 0 2.667395 -0.934179 1.067762 19 6 0 -5.270294 -0.964672 0.156709 20 6 0 -4.753949 -0.436124 -2.156018 21 6 0 -3.301339 2.439547 1.411844 22 6 0 2.413733 -1.176044 2.390434 23 6 0 -5.653385 -0.794683 -1.165152 24 6 0 3.971992 -0.574262 0.481017 25 6 0 -2.989375 3.607822 -0.294063 26 6 0 5.156447 -0.667378 1.223888 27 6 0 4.031420 -0.129705 -0.845994 28 6 0 6.373273 -0.316166 0.661446 29 6 0 5.243929 0.222506 -1.419580 30 6 0 6.418289 0.131066 -0.664576 31 6 0 7.678704 0.494327 -1.253990 32 1 0 -1.521200 -1.971804 1.054360 33 1 0 -0.339190 1.142129 1.125781 34 1 0 -1.713604 0.407262 1.991240 35 1 0 -0.121852 -2.073052 -1.666941 36 1 0 -1.771679 -2.650011 -1.342611 37 1 0 -0.383989 -3.456973 -0.587143 38 1 0 -1.023638 1.239195 -1.344031 39 1 0 -2.696370 0.033085 -2.559922 40 1 0 -5.980226 -1.242310 0.925521 41 1 0 -5.096645 -0.315187 -3.176432 42 1 0 -3.668908 1.986858 2.322292 43 1 0 3.092685 -1.145375 3.229625 44 1 0 -3.111365 4.364551 -1.055567 45 1 0 5.134158 -1.028272 2.246399 46 1 0 3.113964 -0.062293 -1.418606 47 1 0 7.288018 -0.391374 1.238408 48 1 0 5.287262 0.568786 -2.446089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737544 4.679105 0.000000 4 O 4.533285 4.239683 6.295224 0.000000 5 N 4.974426 3.361750 6.046368 2.987780 0.000000 6 N 2.561299 5.339691 8.681908 3.078770 4.873362 7 N 5.886146 4.486424 6.302735 2.864857 1.348984 8 N 7.043163 4.501915 5.882094 4.817983 2.186550 9 N 9.345889 12.843896 15.736223 9.503455 11.244824 10 C 3.802863 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116816 6.350595 2.386870 3.818165 12 C 3.569226 2.875144 6.370053 2.406053 1.450692 13 C 4.988723 2.363833 4.129211 2.416553 2.827084 14 C 3.953722 4.144661 6.366084 2.813232 5.007730 15 C 1.744947 4.161217 7.819480 2.982480 4.307446 16 C 5.222683 1.351728 3.585183 3.725764 3.281109 17 C 6.218367 3.612100 3.610718 2.754328 3.635559 18 C 2.535282 6.258009 9.941581 4.324648 5.692295 19 C 6.533476 2.337207 2.342529 4.862465 4.316939 20 C 7.371678 4.107543 2.352072 4.143965 4.595019 21 C 5.818032 3.383975 5.776560 4.225495 1.341662 22 C 1.715563 6.008404 10.127332 5.048614 5.829431 23 C 7.477914 3.588525 1.340086 4.991886 4.853457 24 C 3.981455 7.638872 11.095956 5.128579 6.695242 25 C 7.008547 4.995658 6.174807 4.080495 2.086557 26 C 4.699586 8.729599 12.400803 6.498555 7.838497 27 C 4.972448 8.053794 11.023853 4.849823 6.784444 28 C 6.074762 10.004237 13.502429 7.427781 8.882039 29 C 6.290033 9.418451 12.244374 6.031715 7.964075 30 C 6.756559 10.312381 13.430525 7.226256 8.936865 31 C 8.190390 11.711203 14.695767 8.465025 10.198235 32 H 2.790079 2.390683 6.065815 3.303992 4.042682 33 H 3.268008 3.868237 7.411026 2.535630 2.078919 34 H 3.213955 2.281990 6.430299 3.349803 2.061125 35 H 4.399194 4.973721 6.907300 2.506105 5.190313 36 H 4.819696 3.961443 5.432221 3.116243 5.134221 37 H 3.893071 4.681891 7.064349 3.834960 5.915762 38 H 5.159827 4.537319 6.322834 0.973340 2.547311 39 H 6.417865 4.489265 4.494917 2.347513 3.911825 40 H 6.950552 2.580396 2.608045 5.832206 4.985489 41 H 8.324263 5.190448 2.589954 4.773588 5.426278 42 H 5.674331 2.965064 5.834166 4.872594 2.128720 43 H 2.451874 6.814860 11.087156 6.080703 6.626976 44 H 7.964955 5.994902 6.593054 4.683889 3.127289 45 H 4.425598 8.703541 12.638372 6.989422 8.069819 46 H 4.903148 7.428990 10.097015 3.919952 6.111192 47 H 6.776312 10.866640 14.499147 8.468293 9.795882 48 H 7.116028 9.895840 12.363539 6.198577 8.278492 6 7 8 9 10 6 N 0.000000 7 N 5.223203 0.000000 8 N 7.046921 2.253966 0.000000 9 N 7.614296 10.952178 13.042228 0.000000 10 C 3.211704 2.970008 4.411946 10.371286 0.000000 11 C 2.487818 4.469241 5.834314 10.045478 1.555651 12 C 3.587112 2.427380 3.601533 10.452245 1.547717 13 C 4.647113 3.294487 4.151147 11.795438 1.531810 14 C 2.991780 5.402363 6.896319 10.060885 2.546498 15 C 1.296017 4.945621 6.474982 8.868799 2.534199 16 C 5.513732 4.081588 4.241392 12.908620 2.561756 17 C 5.450165 3.621609 4.528124 12.159088 2.551089 18 C 1.380554 6.096121 7.849046 6.862727 4.403860 19 C 6.839336 4.972235 4.701337 14.199097 3.854723 20 C 6.787394 4.590338 4.962840 13.509894 3.842218 21 C 6.098003 2.198852 1.322498 12.508941 3.526201 22 C 2.315602 6.491702 7.944689 7.762482 4.759487 23 C 7.360846 5.159131 5.023264 14.444961 4.320940 24 C 2.460231 6.870944 8.786188 5.387842 5.524902 25 C 6.530377 1.322040 1.355434 12.104103 4.072656 26 C 3.739464 8.069663 9.897525 4.831486 6.813952 27 C 2.841047 6.692172 8.788887 4.832756 5.585309 28 C 4.877472 8.960722 10.877326 3.508941 7.919123 29 C 4.225331 7.738543 9.875811 3.509230 6.886053 30 C 5.070406 8.811845 10.866626 2.596025 7.949315 31 C 6.474459 9.970744 12.051228 1.157967 9.279313 32 H 3.328554 4.934364 5.913747 10.940665 2.140959 33 H 3.029898 2.720546 4.205142 9.479757 2.159223 34 H 3.991330 3.302339 3.914611 11.058571 2.200556 35 H 2.749357 5.335503 7.093324 9.268033 2.809230 36 H 4.031438 5.490571 6.787813 11.022008 2.768250 37 H 3.215803 6.408757 7.849090 10.085473 3.494241 38 H 3.796407 2.055595 4.153764 9.735437 1.936663 39 H 5.212442 3.579650 4.910928 11.445207 2.724057 40 H 7.582248 5.775336 5.182123 15.049411 4.715371 41 H 7.523893 5.205752 5.608578 13.909859 4.717778 42 H 6.396918 3.226252 2.154751 13.064547 3.916331 43 H 3.358377 7.322049 8.671749 7.725764 5.769965 44 H 7.264268 2.101882 2.150719 12.353620 4.910882 45 H 4.092153 8.462358 10.132175 5.636001 7.099753 46 H 2.468009 5.925720 8.084761 5.652461 4.800870 47 H 5.842482 9.918392 11.772775 3.488052 8.900788 48 H 4.860693 7.885671 10.086108 3.488010 7.219959 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061491 0.000000 15 C 1.507429 2.887596 3.860968 2.489522 0.000000 16 C 3.167948 3.064735 1.393537 3.845136 4.493055 17 C 3.547192 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420312 5.879355 4.269422 2.216284 19 C 4.441565 4.372761 2.449539 4.858508 5.828230 20 C 4.721716 4.817101 2.436700 4.643155 6.143973 21 C 4.797857 2.528162 3.431160 6.003473 5.391945 22 C 3.914168 4.502753 6.160767 4.777117 2.434822 23 C 5.056455 5.074944 2.789130 5.164623 6.511820 24 C 4.939293 5.566478 7.018200 5.311194 3.584966 25 C 5.598213 3.473442 4.010622 6.515598 6.179349 26 C 6.158885 6.712941 8.315888 6.568131 4.720250 27 C 5.223232 5.816032 7.022129 5.362538 4.126425 28 C 7.353564 7.851412 9.420745 7.641878 5.971156 29 C 6.586501 7.097306 8.296126 6.629295 5.512091 30 C 7.536131 8.018041 9.411327 7.667404 6.300801 31 C 8.920029 9.355703 10.719814 8.979342 7.721008 32 H 1.095088 2.808355 2.641730 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187520 2.640852 34 H 2.721355 1.089914 2.897963 4.203898 3.029675 35 H 2.159930 4.169748 3.512973 1.090458 2.735949 36 H 2.170102 4.239928 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722884 38 H 3.227089 2.448622 2.687786 3.764319 3.749639 39 H 3.732501 3.917612 2.133168 3.573572 4.907364 40 H 5.160210 5.044359 3.426038 5.651299 6.478716 41 H 5.602442 5.736752 3.423540 5.338562 6.998338 42 H 4.941588 2.861129 3.751523 6.230583 5.525937 43 H 4.949067 5.360532 7.157290 5.826008 3.494441 44 H 6.457826 4.456508 4.797961 7.242708 7.037476 45 H 6.334214 6.884765 8.582909 6.862429 4.839419 46 H 4.577730 5.205527 6.170069 4.620221 3.725586 47 H 8.291222 8.760362 10.408989 8.610901 6.866589 48 H 7.057968 7.533643 8.547081 6.969741 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767392 0.000000 19 C 1.383851 2.789462 7.989859 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400286 4.187326 6.864853 4.128057 4.807203 22 C 6.649515 7.246369 1.368321 8.004903 8.520175 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908618 7.745531 1.475053 9.256211 9.116747 25 C 4.532541 4.156468 7.381287 5.129667 4.788956 26 C 9.123754 9.106423 2.508174 10.485427 10.473452 27 C 8.096021 7.515076 2.483990 9.392788 8.887788 28 C 10.319317 10.100453 3.778964 11.672531 11.479006 29 C 9.419312 8.686433 3.763418 10.697801 10.046576 30 C 10.451199 9.912552 4.266726 11.768523 11.285611 31 C 11.805130 11.138221 5.704768 13.107070 12.500010 32 H 2.765453 3.843344 4.315226 3.984444 4.807859 33 H 4.122917 4.471170 3.654309 5.449174 5.722865 34 H 2.942332 4.211023 4.673909 4.230573 5.211022 35 H 4.556176 3.776754 4.068849 5.573209 4.937110 36 H 3.387607 2.955996 5.334731 4.162768 3.802218 37 H 4.577963 4.587842 4.291171 5.535418 5.539264 38 H 3.963749 2.855138 4.915692 5.014313 4.169081 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333121 4.694780 7.089078 3.995712 5.206094 43 H 7.564732 8.281334 2.213397 8.911502 9.543472 44 H 5.406873 4.676025 8.122754 5.876326 5.191875 45 H 9.247612 9.498333 2.735499 10.612420 10.840045 46 H 7.326550 6.549348 2.672383 8.578559 7.911231 47 H 11.255776 11.134141 4.655525 12.617841 12.511319 48 H 9.758302 8.770106 4.633547 10.981258 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833169 0.000000 23 C 4.757444 8.824173 0.000000 24 C 7.927852 2.536964 9.767617 0.000000 25 C 2.091005 7.699707 5.218984 8.157892 0.000000 26 C 9.012351 3.023582 11.071414 1.401236 9.323944 27 C 8.091246 3.766457 9.712853 1.400757 7.972786 28 C 10.087377 4.405309 12.173987 2.421842 10.196561 29 C 9.271129 4.947945 10.947641 2.421762 8.972984 30 C 10.203519 5.203661 12.117463 2.791817 10.036397 31 C 11.465248 6.617543 13.394553 4.229875 11.154516 32 H 4.770400 4.231079 4.835991 5.697105 5.925033 33 H 3.246453 3.814690 6.102482 4.684870 3.888327 34 H 2.643253 4.438595 5.189351 5.964073 4.134463 35 H 6.320728 4.867864 5.699463 4.860005 6.509978 36 H 5.985858 5.798783 4.305970 6.373705 6.460860 37 H 6.875742 4.679300 5.931983 5.331563 7.535600 38 H 3.771421 5.620955 5.059962 5.619230 3.252222 39 H 4.683159 7.216729 3.372613 7.354131 4.242489 40 H 4.579194 8.521087 2.162894 9.984514 5.827208 41 H 5.644817 9.388123 2.141289 9.781831 5.304587 42 H 1.081180 6.856174 4.882354 8.266376 3.151920 43 H 7.552453 1.079888 9.794427 2.941802 8.485323 44 H 3.135258 8.549844 5.752528 8.770798 1.080467 45 H 9.158595 2.728240 11.316551 2.161788 9.692219 46 H 7.444915 4.029832 8.801536 2.146367 7.210069 47 H 10.962604 5.069666 13.168890 3.406335 11.134040 48 H 9.599347 5.890123 11.099442 3.406529 9.075775 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805971 6.151119 8.075780 7.530096 8.391203 33 H 5.786706 4.960614 6.884721 6.204497 7.063367 34 H 6.995805 6.429894 8.227350 7.750812 8.559050 35 H 6.180069 4.658349 7.120020 5.841436 6.973974 36 H 7.649620 6.346222 8.706511 7.581295 8.675811 37 H 6.462052 5.534759 7.555412 6.775322 7.690970 38 H 6.958641 5.260756 7.820191 6.349942 7.554594 39 H 8.744976 6.944582 9.631076 8.024002 9.310153 40 H 11.155495 10.227865 12.390982 11.559708 12.575284 41 H 11.163008 9.422681 12.094971 10.502528 11.794162 42 H 9.281075 8.591445 10.435886 9.826148 10.682551 43 H 2.917289 4.303891 4.247987 5.302269 5.277665 44 H 9.943487 8.441661 10.715204 9.332736 10.435017 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150659 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388658 3.331490 0.000000 34 H 9.937532 2.564122 1.782712 0.000000 35 H 8.222568 3.061683 4.264260 4.697650 0.000000 36 H 9.960143 2.503633 4.746084 4.523811 1.777639 37 H 9.003582 2.488675 4.907938 4.832002 1.774801 38 H 8.734626 4.038609 2.564735 3.506024 3.447966 39 H 10.467109 4.296934 4.513390 4.671073 3.444035 40 H 13.940321 4.520141 6.127556 4.696905 6.459995 41 H 12.944521 5.781676 6.577703 6.218660 5.487915 42 H 11.991069 4.678815 3.637613 2.535336 6.706597 43 H 6.619894 5.167465 4.629967 5.200451 5.930445 44 H 11.464885 6.865116 4.777786 5.186223 7.124163 45 H 4.587564 6.826785 5.993660 7.001264 6.635618 46 H 4.601497 5.589860 4.455200 5.928991 3.817764 47 H 2.673789 8.951756 7.780656 9.068283 8.134817 48 H 2.673132 8.066157 6.689091 8.290241 6.069999 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960492 4.799586 0.000000 39 H 3.088026 4.628118 2.393977 0.000000 40 H 4.983765 6.205703 5.989699 4.955669 0.000000 41 H 4.457544 6.227709 4.728972 2.502538 4.297241 42 H 6.207379 6.992195 4.582398 5.347810 4.209595 43 H 6.843340 5.656718 6.599138 8.271686 9.361411 44 H 7.147114 8.296640 3.769571 4.604009 6.602422 45 H 7.949944 6.661644 7.480043 9.249020 11.194645 46 H 5.529156 4.944781 4.338108 5.922135 9.465287 47 H 9.687167 8.461101 8.855020 10.690907 13.299184 48 H 7.836260 7.198994 6.441385 8.002395 11.899753 41 42 43 44 45 41 H 0.000000 42 H 6.129747 0.000000 43 H 10.430335 7.506882 0.000000 44 H 5.508117 4.168238 9.338757 0.000000 45 H 11.601073 9.305414 2.268933 10.391061 0.000000 46 H 8.400476 8.012532 4.772794 7.647448 4.294946 47 H 13.148250 11.264324 4.704708 11.663117 2.461868 48 H 10.447025 10.245065 6.322044 9.320854 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893953 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872522628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000542 -0.000002871 -0.000001745 2 9 0.000000441 -0.000002452 -0.000000289 3 9 -0.000000336 0.000001263 0.000000168 4 8 -0.000000085 0.000001503 0.000000673 5 7 -0.000000035 -0.000001103 0.000003227 6 7 -0.000000303 -0.000000200 -0.000001318 7 7 -0.000000320 0.000000208 0.000003605 8 7 -0.000000215 -0.000001688 0.000005155 9 7 -0.000000541 0.000002742 -0.000000494 10 6 -0.000000124 -0.000000024 0.000000160 11 6 0.000000228 -0.000000408 -0.000001608 12 6 0.000000188 -0.000001571 0.000001307 13 6 -0.000000277 0.000000283 0.000000420 14 6 -0.000000043 0.000001045 -0.000002731 15 6 0.000000573 -0.000001164 -0.000002084 16 6 0.000000425 -0.000000820 -0.000000274 17 6 -0.000000375 0.000001920 0.000000414 18 6 0.000000396 -0.000000918 -0.000001315 19 6 -0.000000150 -0.000000616 -0.000000244 20 6 -0.000000291 0.000002288 0.000000374 21 6 0.000000029 -0.000001743 0.000003714 22 6 0.000000517 -0.000003075 -0.000001849 23 6 -0.000000045 0.000000939 0.000000486 24 6 0.000000161 -0.000000325 -0.000001308 25 6 0.000000004 0.000000255 0.000005100 26 6 0.000000315 -0.000001085 -0.000001725 27 6 -0.000000095 0.000001363 -0.000000975 28 6 0.000000075 -0.000000287 -0.000001627 29 6 -0.000000256 0.000002058 -0.000000580 30 6 -0.000000178 0.000001270 -0.000000824 31 6 -0.000000129 0.000002089 -0.000000881 32 1 0.000000253 -0.000001442 -0.000001946 33 1 0.000000102 -0.000001379 0.000001545 34 1 0.000000357 -0.000002590 0.000000960 35 1 -0.000000162 0.000002001 -0.000002430 36 1 -0.000000049 0.000001459 -0.000002801 37 1 0.000000167 0.000000666 -0.000004089 38 1 -0.000000333 0.000001560 0.000001830 39 1 -0.000000552 0.000002897 0.000000677 40 1 0.000000317 -0.000001617 -0.000000214 41 1 -0.000000587 0.000003483 0.000000695 42 1 0.000000298 -0.000003132 0.000003236 43 1 0.000000732 -0.000003776 -0.000001891 44 1 -0.000000593 0.000001043 0.000006079 45 1 0.000000503 -0.000002377 -0.000002073 46 1 -0.000000271 0.000001932 -0.000000583 47 1 0.000000252 -0.000000966 -0.000001712 48 1 -0.000000525 0.000003361 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001658 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 0.000000072 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 22 DE= -5.14D-11 DEPred=-1.75D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 4.98D-05 DXMaxT set to 7.61D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00121 0.00269 0.00429 0.00508 0.00529 Eigenvalues --- 0.00787 0.00925 0.01272 0.01430 0.01486 Eigenvalues --- 0.01540 0.01800 0.01870 0.02081 0.02091 Eigenvalues --- 0.02105 0.02148 0.02153 0.02183 0.02187 Eigenvalues --- 0.02193 0.02200 0.02203 0.02211 0.02221 Eigenvalues --- 0.02237 0.02259 0.02273 0.02282 0.02306 Eigenvalues --- 0.02431 0.02494 0.02515 0.02807 0.04026 Eigenvalues --- 0.04875 0.05096 0.05254 0.05635 0.05641 Eigenvalues --- 0.05719 0.05817 0.06642 0.06809 0.07065 Eigenvalues --- 0.07757 0.08431 0.08476 0.09275 0.12436 Eigenvalues --- 0.14827 0.14992 0.15857 0.15950 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16028 0.16074 0.16160 0.16330 0.17236 Eigenvalues --- 0.17522 0.19365 0.20335 0.21317 0.22002 Eigenvalues --- 0.22524 0.22732 0.23491 0.23964 0.24122 Eigenvalues --- 0.24240 0.24519 0.24921 0.24974 0.25037 Eigenvalues --- 0.25247 0.25474 0.25972 0.26541 0.27537 Eigenvalues --- 0.28409 0.28840 0.29466 0.30436 0.31487 Eigenvalues --- 0.32567 0.33241 0.33801 0.34079 0.34550 Eigenvalues --- 0.34557 0.34573 0.34745 0.34908 0.35211 Eigenvalues --- 0.35473 0.35485 0.35544 0.35568 0.35630 Eigenvalues --- 0.35669 0.35721 0.35929 0.36106 0.36294 Eigenvalues --- 0.37109 0.39994 0.40356 0.41938 0.42645 Eigenvalues --- 0.43196 0.43570 0.44551 0.45849 0.46360 Eigenvalues --- 0.46708 0.47069 0.47273 0.47511 0.47623 Eigenvalues --- 0.48074 0.49208 0.49480 0.51121 0.52425 Eigenvalues --- 0.53068 0.53441 0.54844 0.56807 0.61618 Eigenvalues --- 0.64615 0.66230 1.30269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.81029401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52914 0.47086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 -0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 0.00000 -0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 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A55 2.13952 0.00000 0.00000 -0.00000 0.00000 2.13952 A56 2.21831 0.00000 -0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 -0.00000 0.00000 0.00000 1.92132 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 0.00000 2.25185 A60 2.06675 0.00000 -0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 0.00000 2.13429 A63 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 -0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 -0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 -0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 -0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 0.00000 2.08757 A79 2.10325 -0.00000 -0.00000 0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 -0.00000 0.00000 2.09236 A81 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 0.00000 2.09098 A83 2.09207 -0.00000 -0.00000 0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 -0.00000 -0.00001 0.00625 D2 -3.13743 0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00001 -0.00623 D4 3.12639 0.00000 0.00000 0.00000 0.00000 3.12639 D5 -2.89692 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00000 0.00000 -0.81805 D7 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0.00000 0.00302 D80 -3.13685 0.00000 -0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D82 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 -0.00000 0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 -0.00000 0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 -0.00000 -0.00001 0.00533 D86 -3.12636 -0.00000 -0.00000 -0.00000 -0.00000 -3.12636 D87 3.13877 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95570 -0.00000 -0.00001 0.00000 -0.00001 -2.95570 D90 0.18600 -0.00000 -0.00001 0.00000 -0.00001 0.18600 D91 0.19435 -0.00000 -0.00001 0.00000 -0.00001 0.19434 D92 -2.94713 -0.00000 -0.00001 0.00000 -0.00001 -2.94714 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 0.00000 -0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 -0.00000 0.00000 -0.00000 0.02161 D103 0.00821 0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 -0.00000 -0.00000 -0.00000 -3.12009 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 -0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D111 3.12402 -0.00000 0.00000 0.00000 0.00000 3.12402 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.169961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554425 2.612620 2 9 0 -3.554097 -0.918728 1.742618 3 9 0 -6.940555 -0.985282 -1.485616 4 8 0 -0.784117 0.303282 -1.225347 5 7 0 -2.199449 2.004272 0.782212 6 7 0 1.568144 -1.038739 0.239121 7 7 0 -1.991273 2.741551 -0.328121 8 7 0 -3.824323 3.467306 0.764387 9 7 0 8.693684 0.786844 -1.728475 10 6 0 -1.506138 -0.181096 -0.119031 11 6 0 -0.868134 -1.540069 0.288637 12 6 0 -1.384147 0.833183 1.043630 13 6 0 -2.976527 -0.398008 -0.489638 14 6 0 -0.782428 -2.491894 -0.907135 15 6 0 0.497499 -1.352361 0.898682 16 6 0 -3.934369 -0.761358 0.455063 17 6 0 -3.421665 -0.240931 -1.802846 18 6 0 2.667395 -0.934178 1.067762 19 6 0 -5.270293 -0.964674 0.156712 20 6 0 -4.753953 -0.436121 -2.156015 21 6 0 -3.301338 2.439546 1.411843 22 6 0 2.413733 -1.176048 2.390433 23 6 0 -5.653387 -0.794682 -1.165149 24 6 0 3.971992 -0.574261 0.481017 25 6 0 -2.989374 3.607822 -0.294063 26 6 0 5.156446 -0.667372 1.223890 27 6 0 4.031422 -0.129710 -0.845995 28 6 0 6.373272 -0.316160 0.661449 29 6 0 5.243930 0.222501 -1.419581 30 6 0 6.418290 0.131066 -0.664575 31 6 0 7.678705 0.494326 -1.253988 32 1 0 -1.521200 -1.971805 1.054357 33 1 0 -0.339188 1.142128 1.125778 34 1 0 -1.713601 0.407261 1.991239 35 1 0 -0.121852 -2.073051 -1.666944 36 1 0 -1.771679 -2.650012 -1.342614 37 1 0 -0.383988 -3.456973 -0.587146 38 1 0 -1.023637 1.239196 -1.344032 39 1 0 -2.696375 0.033090 -2.559922 40 1 0 -5.980224 -1.242313 0.925524 41 1 0 -5.096650 -0.315182 -3.176428 42 1 0 -3.668907 1.986855 2.322290 43 1 0 3.092684 -1.145382 3.229624 44 1 0 -3.111364 4.364551 -1.055567 45 1 0 5.134155 -1.028261 2.246403 46 1 0 3.113966 -0.062301 -1.418609 47 1 0 7.288016 -0.391365 1.238413 48 1 0 5.287265 0.568777 -2.446091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441997 0.000000 3 F 8.737541 4.679105 0.000000 4 O 4.533284 4.239683 6.295226 0.000000 5 N 4.974421 3.361752 6.046368 2.987780 0.000000 6 N 2.561299 5.339687 8.681909 3.078769 4.873359 7 N 5.886142 4.486427 6.302735 2.864856 1.348984 8 N 7.043158 4.501916 5.882088 4.817981 2.186549 9 N 9.345889 12.843893 15.736227 9.503456 11.244822 10 C 3.802861 2.864258 5.661021 1.407079 2.463484 11 C 2.834859 3.116813 6.350595 2.386870 3.818164 12 C 3.569222 2.875145 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953723 4.144659 6.366086 2.813232 5.007730 15 C 1.744948 4.161213 7.819480 2.982480 4.307444 16 C 5.222679 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258005 9.941581 4.324648 5.692293 19 C 6.533472 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107543 2.352072 4.143966 4.595018 21 C 5.818027 3.383977 5.776557 4.225493 1.341662 22 C 1.715563 6.008400 10.127331 5.048616 5.829430 23 C 7.477911 3.588525 1.340086 4.991887 4.853457 24 C 3.981455 7.638868 11.095957 5.128579 6.695240 25 C 7.008543 4.995661 6.174806 4.080494 2.086557 26 C 4.699586 8.729594 12.400803 6.498555 7.838492 27 C 4.972449 8.053792 11.023855 4.849825 6.784445 28 C 6.074762 10.004233 13.502430 7.427781 8.882035 29 C 6.290033 9.418450 12.244377 6.031716 7.964076 30 C 6.756560 10.312378 13.430528 7.226257 8.936863 31 C 8.190391 11.711200 14.695770 8.465026 10.198234 32 H 2.790079 2.390679 6.065814 3.303992 4.042681 33 H 3.268005 3.868237 7.411026 2.535628 2.078919 34 H 3.213949 2.281992 6.430299 3.349802 2.061126 35 H 4.399195 4.973719 6.907302 2.506104 5.190312 36 H 4.819696 3.961441 5.432224 3.116244 5.134222 37 H 3.893073 4.681888 7.064352 3.834960 5.915762 38 H 5.159825 4.537320 6.322837 0.973340 2.547310 39 H 6.417866 4.489265 4.494917 2.347515 3.911823 40 H 6.950546 2.580396 2.608045 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426276 42 H 5.674326 2.965066 5.834161 4.872593 2.128720 43 H 2.451874 6.814856 11.087155 6.080705 6.626977 44 H 7.964951 5.994905 6.593054 4.683888 3.127289 45 H 4.425599 8.703535 12.638372 6.989421 8.069812 46 H 4.903148 7.428990 10.097018 3.919955 6.111196 47 H 6.776312 10.866634 14.499148 8.468292 9.795876 48 H 7.116028 9.895839 12.363543 6.198579 8.278495 6 7 8 9 10 6 N 0.000000 7 N 5.223200 0.000000 8 N 7.046917 2.253966 0.000000 9 N 7.614296 10.952177 13.042229 0.000000 10 C 3.211703 2.970007 4.411943 10.371286 0.000000 11 C 2.487818 4.469240 5.834312 10.045478 1.555651 12 C 3.587109 2.427380 3.601533 10.452243 1.547717 13 C 4.647113 3.294487 4.151143 11.795440 1.531810 14 C 2.991781 5.402362 6.896316 10.060885 2.546498 15 C 1.296017 4.945619 6.474979 8.868799 2.534198 16 C 5.513730 4.081590 4.241390 12.908620 2.561756 17 C 5.450167 3.621607 4.528117 12.159092 2.551089 18 C 1.380554 6.096119 7.849044 6.862727 4.403860 19 C 6.839335 4.972237 4.701334 14.199098 3.854723 20 C 6.787395 4.590337 4.962832 13.509899 3.842218 21 C 6.098000 2.198852 1.322498 12.508940 3.526200 22 C 2.315602 6.491702 7.944690 7.762482 4.759488 23 C 7.360846 5.159131 5.023258 14.444964 4.320940 24 C 2.460231 6.870942 8.786187 5.387842 5.524902 25 C 6.530374 1.322040 1.355434 12.104102 4.072655 26 C 3.739464 8.069659 9.897520 4.831486 6.813951 27 C 2.841047 6.692174 8.788889 4.832756 5.585310 28 C 4.877472 8.960718 10.877323 3.508941 7.919122 29 C 4.225331 7.738544 9.875813 3.509230 6.886054 30 C 5.070407 8.811844 10.866625 2.596025 7.949316 31 C 6.474459 9.970744 12.051228 1.157967 9.279314 32 H 3.328554 4.934363 5.913745 10.940665 2.140959 33 H 3.029894 2.720545 4.205142 9.479755 2.159223 34 H 3.991326 3.302339 3.914612 11.058568 2.200556 35 H 2.749359 5.335501 7.093321 9.268034 2.809229 36 H 4.031440 5.490571 6.787811 11.022009 2.768251 37 H 3.215803 6.408757 7.849087 10.085472 3.494241 38 H 3.796405 2.055594 4.153763 9.735437 1.936663 39 H 5.212445 3.579647 4.910920 11.445212 2.724057 40 H 7.582246 5.775338 5.182122 15.049411 4.715371 41 H 7.523895 5.205750 5.608570 13.909865 4.717778 42 H 6.396915 3.226252 2.154750 13.064547 3.916329 43 H 3.358377 7.322051 8.671751 7.725764 5.769966 44 H 7.264266 2.101882 2.150719 12.353621 4.910881 45 H 4.092154 8.462352 10.132168 5.636001 7.099751 46 H 2.468009 5.925725 8.084766 5.652461 4.800872 47 H 5.842483 9.918387 11.772770 3.488052 8.900787 48 H 4.860693 7.885675 10.086113 3.488010 7.219961 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061492 0.000000 15 C 1.507429 2.887594 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845136 4.493053 17 C 3.547193 3.661643 1.395470 3.582555 4.888084 18 C 3.670709 4.420310 5.879355 4.269423 2.216284 19 C 4.441564 4.372762 2.449539 4.858509 5.828228 20 C 4.721717 4.817100 2.436700 4.643158 6.143973 21 C 4.797855 2.528162 3.431157 6.003471 5.391943 22 C 3.914168 4.502752 6.160767 4.777117 2.434822 23 C 5.056455 5.074944 2.789130 5.164624 6.511820 24 C 4.939293 5.566476 7.018201 5.311194 3.584966 25 C 5.598212 3.473441 4.010621 6.515597 6.179347 26 C 6.158885 6.712936 8.315887 6.568133 4.720250 27 C 5.223232 5.816032 7.022130 5.362537 4.126425 28 C 7.353564 7.851408 9.420745 7.641879 5.971156 29 C 6.586501 7.097306 8.296128 6.629294 5.512091 30 C 7.536132 8.018039 9.411328 7.667404 6.300801 31 C 8.920029 9.355702 10.719816 8.979342 7.721008 32 H 1.095088 2.808355 2.641729 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187519 2.640850 34 H 2.721354 1.089914 2.897963 4.203898 3.029672 35 H 2.159930 4.169747 3.512973 1.090458 2.735950 36 H 2.170102 4.239928 2.692722 1.092365 3.443323 37 H 2.162385 4.697359 4.010989 1.092027 2.722884 38 H 3.227089 2.448621 2.687788 3.764319 3.749638 39 H 3.732503 3.917612 2.133168 3.573576 4.907366 40 H 5.160208 5.044359 3.426038 5.651299 6.478713 41 H 5.602443 5.736751 3.423540 5.338565 6.998340 42 H 4.941586 2.861129 3.751520 6.230581 5.525935 43 H 4.949067 5.360532 7.157290 5.826007 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037475 45 H 6.334215 6.884759 8.582908 6.862432 4.839419 46 H 4.577730 5.205529 6.170072 4.620218 3.725586 47 H 8.291223 8.760357 10.408988 8.610903 6.866590 48 H 7.057968 7.533645 8.547083 6.969739 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632386 6.767394 0.000000 19 C 1.383851 2.789462 7.989858 0.000000 20 C 2.755944 1.392056 8.106614 2.427897 0.000000 21 C 3.400285 4.187321 6.864851 4.128056 4.807198 22 C 6.649512 7.246371 1.368321 8.004901 8.520176 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908616 7.745534 1.475053 9.256210 9.116750 25 C 4.532542 4.156465 7.381284 5.129669 4.788954 26 C 9.123751 9.106424 2.508174 10.485425 10.473454 27 C 8.096021 7.515080 2.483990 9.392789 8.887792 28 C 10.319315 10.100455 3.778964 11.672529 11.479008 29 C 9.419312 8.686437 3.763418 10.697802 10.046580 30 C 10.451199 9.912555 4.266726 11.768523 11.285615 31 C 11.805129 11.138225 5.704768 13.107071 12.500014 32 H 2.765450 3.843345 4.315226 3.984442 4.807858 33 H 4.122917 4.471169 3.654306 5.449174 5.722865 34 H 2.942332 4.211023 4.673905 4.230574 5.211022 35 H 4.556175 3.776757 4.068850 5.573209 4.937113 36 H 3.387607 2.956000 5.334732 4.162769 3.802222 37 H 4.577962 4.587846 4.291171 5.535418 5.539267 38 H 3.963751 2.855140 4.915691 5.014316 4.169084 39 H 3.354686 1.083650 6.547192 3.873072 2.148703 40 H 2.153642 3.872079 8.654276 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400267 1.083194 42 H 3.333119 4.694775 7.089076 3.995709 5.206089 43 H 7.564730 8.281336 2.213397 8.911500 9.543473 44 H 5.406874 4.676021 8.122752 5.876328 5.191872 45 H 9.247609 9.498335 2.735499 10.612417 10.840046 46 H 7.326551 6.549352 2.672384 8.578561 7.911236 47 H 11.255774 11.134143 4.655524 12.617839 12.511321 48 H 9.758303 8.770111 4.633547 10.981261 10.095544 21 22 23 24 25 21 C 0.000000 22 C 6.833169 0.000000 23 C 4.757441 8.824172 0.000000 24 C 7.927849 2.536964 9.767618 0.000000 25 C 2.091005 7.699707 5.218984 8.157890 0.000000 26 C 9.012346 3.023582 11.071414 1.401236 9.323939 27 C 8.091247 3.766458 9.712856 1.400757 7.972788 28 C 10.087373 4.405309 12.173988 2.421842 10.196557 29 C 9.271131 4.947945 10.947644 2.421762 8.972986 30 C 10.203517 5.203662 12.117465 2.791817 10.036396 31 C 11.465247 6.617544 13.394555 4.229875 11.154516 32 H 4.770398 4.231078 4.835989 5.697105 5.925032 33 H 3.246454 3.814690 6.102482 4.684867 3.888326 34 H 2.643254 4.438593 5.189351 5.964069 4.134463 35 H 6.320726 4.867865 5.699465 4.860007 6.509976 36 H 5.985857 5.798782 4.305973 6.373705 6.460861 37 H 6.875741 4.679299 5.931985 5.331562 7.535599 38 H 3.771420 5.620955 5.059965 5.619229 3.252221 39 H 4.683154 7.216732 3.372613 7.354135 4.242485 40 H 4.579194 8.521083 2.162894 9.984512 5.827211 41 H 5.644811 9.388124 2.141289 9.781835 5.304583 42 H 1.081180 6.856173 4.882350 8.266374 3.151920 43 H 7.552454 1.079888 9.794426 2.941802 8.485325 44 H 3.135258 8.549844 5.752527 8.770797 1.080467 45 H 9.158588 2.728238 11.316550 2.161788 9.692211 46 H 7.444919 4.029833 8.801540 2.146367 7.210073 47 H 10.962598 5.069666 13.168890 3.406335 11.134034 48 H 9.599351 5.890124 11.099446 3.406529 9.075779 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805971 6.151119 8.075780 7.530095 8.391203 33 H 5.786701 4.960614 6.884717 6.204496 7.063364 34 H 6.995799 6.429893 8.227345 7.750811 8.559047 35 H 6.180072 4.658349 7.120023 5.841436 6.973975 36 H 7.649622 6.346222 8.706513 7.581294 8.675812 37 H 6.462053 5.534756 7.555413 6.775319 7.690969 38 H 6.958638 5.260757 7.820189 6.349943 7.554594 39 H 8.744980 6.944587 9.631080 8.024008 9.310159 40 H 11.155492 10.227865 12.390979 11.559708 12.575283 41 H 11.163011 9.422686 12.094975 10.502534 11.794168 42 H 9.281070 8.591446 10.435882 9.826149 10.682549 43 H 2.917288 4.303892 4.247986 5.302270 5.277666 44 H 9.943483 8.441664 10.715201 9.332739 10.435017 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150659 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388655 3.331491 0.000000 34 H 9.937529 2.564122 1.782712 0.000000 35 H 8.222570 3.061683 4.264259 4.697650 0.000000 36 H 9.960144 2.503632 4.746084 4.523811 1.777639 37 H 9.003581 2.488676 4.907937 4.832002 1.774801 38 H 8.734626 4.038609 2.564732 3.506023 3.447965 39 H 10.467115 4.296935 4.513389 4.671073 3.444039 40 H 13.940320 4.520138 6.127557 4.696905 6.459995 41 H 12.944527 5.781676 6.577703 6.218660 5.487919 42 H 11.991068 4.678813 3.637614 2.535337 6.706595 43 H 6.619894 5.167464 4.629969 5.200449 5.930446 44 H 11.464885 6.865115 4.777785 5.186223 7.124161 45 H 4.587564 6.826786 5.993653 7.001257 6.635622 46 H 4.601497 5.589860 4.455202 5.928993 3.817762 47 H 2.673790 8.951757 7.780650 9.068277 8.134821 48 H 2.673133 8.066157 6.689092 8.290242 6.069998 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960493 4.799586 0.000000 39 H 3.088031 4.628122 2.393979 0.000000 40 H 4.983765 6.205702 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502538 4.297242 42 H 6.207377 6.992194 4.582397 5.347805 4.209593 43 H 6.843339 5.656716 6.599139 8.271689 9.361407 44 H 7.147114 8.296639 3.769570 4.604004 6.602424 45 H 7.949947 6.661647 7.480039 9.249023 11.194640 46 H 5.529155 4.944776 4.338112 5.922141 9.465288 47 H 9.687169 8.461103 8.855017 10.690911 13.299180 48 H 7.836259 7.198990 6.441388 8.002401 11.899754 41 42 43 44 45 41 H 0.000000 42 H 6.129741 0.000000 43 H 10.430337 7.506882 0.000000 44 H 5.508113 4.168238 9.338760 0.000000 45 H 11.601076 9.305407 2.268930 10.391055 0.000000 46 H 8.400482 8.012536 4.772796 7.647453 4.294946 47 H 13.148254 11.264319 4.704707 11.663112 2.461868 48 H 10.447032 10.245068 6.322046 9.320860 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874914366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2818 2630. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000725 -0.000003445 -0.000001861 2 9 0.000000370 -0.000002404 -0.000000318 3 9 -0.000000318 0.000001259 0.000000167 4 8 -0.000000223 0.000001424 0.000000617 5 7 -0.000000136 -0.000001179 0.000003269 6 7 -0.000000176 -0.000000407 -0.000001453 7 7 -0.000000073 0.000000414 0.000003833 8 7 0.000000122 -0.000001304 0.000005396 9 7 -0.000000515 0.000002739 -0.000000537 10 6 -0.000000108 -0.000000018 0.000000179 11 6 0.000000168 -0.000000407 -0.000001592 12 6 0.000000188 -0.000001480 0.000001339 13 6 -0.000000207 0.000000304 0.000000269 14 6 -0.000000011 0.000001054 -0.000002743 15 6 0.000000432 -0.000000773 -0.000001901 16 6 0.000000417 -0.000000818 -0.000000209 17 6 -0.000000302 0.000001903 0.000000515 18 6 0.000000383 -0.000001256 -0.000001367 19 6 -0.000000050 -0.000000609 -0.000000140 20 6 -0.000000268 0.000002277 0.000000384 21 6 -0.000000099 -0.000001896 0.000003487 22 6 0.000000409 -0.000002550 -0.000001715 23 6 -0.000000105 0.000000947 0.000000413 24 6 0.000000201 -0.000000351 -0.000001314 25 6 -0.000000526 -0.000000062 0.000004877 26 6 0.000000355 -0.000001123 -0.000001688 27 6 -0.000000133 0.000001390 -0.000000959 28 6 0.000000096 -0.000000333 -0.000001587 29 6 -0.000000250 0.000002119 -0.000000590 30 6 -0.000000188 0.000001259 -0.000000854 31 6 -0.000000133 0.000002112 -0.000000832 32 1 0.000000331 -0.000001451 -0.000001999 33 1 0.000000120 -0.000001412 0.000001571 34 1 0.000000334 -0.000002555 0.000000932 35 1 -0.000000163 0.000002004 -0.000002415 36 1 -0.000000055 0.000001481 -0.000002790 37 1 0.000000160 0.000000659 -0.000004075 38 1 -0.000000365 0.000001556 0.000001804 39 1 -0.000000510 0.000002904 0.000000667 40 1 0.000000291 -0.000001607 -0.000000228 41 1 -0.000000596 0.000003469 0.000000687 42 1 0.000000319 -0.000003127 0.000003201 43 1 0.000000703 -0.000003699 -0.000001898 44 1 -0.000000544 0.000001041 0.000006083 45 1 0.000000499 -0.000002389 -0.000002117 46 1 -0.000000296 0.000001948 -0.000000571 47 1 0.000000256 -0.000000989 -0.000001742 48 1 -0.000000525 0.000003379 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001657 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 0.000000050 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 23 DE= 4.32D-11 DEPred=-9.17D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00161 0.00259 0.00421 0.00491 0.00522 Eigenvalues --- 0.00800 0.00936 0.01253 0.01413 0.01495 Eigenvalues --- 0.01549 0.01800 0.01876 0.02082 0.02098 Eigenvalues --- 0.02115 0.02148 0.02153 0.02183 0.02187 Eigenvalues --- 0.02191 0.02200 0.02205 0.02211 0.02217 Eigenvalues --- 0.02237 0.02259 0.02273 0.02282 0.02306 Eigenvalues --- 0.02428 0.02496 0.02516 0.02803 0.04029 Eigenvalues --- 0.04872 0.05103 0.05253 0.05637 0.05643 Eigenvalues --- 0.05719 0.05818 0.06589 0.06757 0.07065 Eigenvalues --- 0.07735 0.08412 0.08442 0.09268 0.12448 Eigenvalues --- 0.14742 0.14862 0.15869 0.15935 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16029 0.16071 0.16168 0.16355 0.17224 Eigenvalues --- 0.17442 0.19190 0.20340 0.21260 0.22007 Eigenvalues --- 0.22515 0.22736 0.23479 0.23952 0.24112 Eigenvalues --- 0.24255 0.24471 0.24898 0.24981 0.25033 Eigenvalues --- 0.25241 0.25485 0.25978 0.26552 0.27532 Eigenvalues --- 0.28264 0.28857 0.29467 0.30531 0.31465 Eigenvalues --- 0.32587 0.33200 0.33827 0.34073 0.34553 Eigenvalues --- 0.34559 0.34573 0.34759 0.34913 0.35167 Eigenvalues --- 0.35469 0.35487 0.35522 0.35586 0.35635 Eigenvalues --- 0.35680 0.35712 0.35928 0.36111 0.36297 Eigenvalues --- 0.37082 0.39978 0.40283 0.41942 0.42664 Eigenvalues --- 0.43154 0.43416 0.44427 0.45864 0.46171 Eigenvalues --- 0.46707 0.47000 0.47257 0.47498 0.47627 Eigenvalues --- 0.48055 0.49113 0.49484 0.50933 0.52558 Eigenvalues --- 0.53136 0.53438 0.54807 0.56825 0.61345 Eigenvalues --- 0.64656 0.66367 1.30437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.70836992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61018046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 -0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.510389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554424 2.612624 2 9 0 -3.554104 -0.918713 1.742619 3 9 0 -6.940549 -0.985287 -1.485630 4 8 0 -0.784114 0.303284 -1.225341 5 7 0 -2.199452 2.004274 0.782217 6 7 0 1.568145 -1.038742 0.239123 7 7 0 -1.991276 2.741554 -0.328116 8 7 0 -3.824329 3.467304 0.764390 9 7 0 8.693682 0.786842 -1.728482 10 6 0 -1.506137 -0.181094 -0.119027 11 6 0 -0.868134 -1.540067 0.288642 12 6 0 -1.384148 0.833186 1.043635 13 6 0 -2.976525 -0.398006 -0.489638 14 6 0 -0.782430 -2.491894 -0.907128 15 6 0 0.497499 -1.352359 0.898686 16 6 0 -3.934371 -0.761351 0.455061 17 6 0 -3.421657 -0.240938 -1.802849 18 6 0 2.667396 -0.934178 1.067763 19 6 0 -5.270294 -0.964668 0.156706 20 6 0 -4.753943 -0.436130 -2.156023 21 6 0 -3.301344 2.439544 1.411845 22 6 0 2.413734 -1.176040 2.390435 23 6 0 -5.653382 -0.794684 -1.165158 24 6 0 3.971992 -0.574263 0.481016 25 6 0 -2.989380 3.607820 -0.294060 26 6 0 5.156449 -0.667386 1.223884 27 6 0 4.031419 -0.129700 -0.845993 28 6 0 6.373275 -0.316174 0.661441 29 6 0 5.243927 0.222511 -1.419580 30 6 0 6.418289 0.131064 -0.664579 31 6 0 7.678704 0.494324 -1.253994 32 1 0 -1.521200 -1.971801 1.054364 33 1 0 -0.339190 1.142132 1.125782 34 1 0 -1.713602 0.407264 1.991243 35 1 0 -0.121856 -2.073051 -1.666939 36 1 0 -1.771681 -2.650013 -1.342605 37 1 0 -0.383989 -3.456971 -0.587139 38 1 0 -1.023636 1.239198 -1.344028 39 1 0 -2.696364 0.033078 -2.559924 40 1 0 -5.980228 -1.242303 0.925517 41 1 0 -5.096637 -0.315198 -3.176438 42 1 0 -3.668912 1.986852 2.322292 43 1 0 3.092686 -1.145369 3.229626 44 1 0 -3.111371 4.364549 -1.055564 45 1 0 5.134161 -1.028285 2.246393 46 1 0 3.113962 -0.062282 -1.418602 47 1 0 7.288020 -0.391388 1.238401 48 1 0 5.287260 0.568796 -2.446087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442010 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533283 4.239683 6.295225 0.000000 5 N 4.974425 3.361742 6.046371 2.987781 0.000000 6 N 2.561299 5.339695 8.681906 3.078768 4.873365 7 N 5.886145 4.486416 6.302736 2.864858 1.348984 8 N 7.043162 4.501899 5.882090 4.817982 2.186549 9 N 9.345889 12.843898 15.736219 9.503452 11.244826 10 C 3.802863 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116820 6.350594 2.386870 3.818164 12 C 3.569226 2.875141 6.370055 2.406052 1.450692 13 C 4.988724 2.363833 4.129211 2.416554 2.827084 14 C 3.953723 4.144664 6.366079 2.813234 5.007730 15 C 1.744948 4.161221 7.819479 2.982478 4.307446 16 C 5.222686 1.351728 3.585183 3.725764 3.281106 17 C 6.218367 3.612100 3.610718 2.754329 3.635564 18 C 2.535282 6.258014 9.941580 4.324646 5.692297 19 C 6.533480 2.337207 2.342529 4.862465 4.316937 20 C 7.371678 4.107542 2.352072 4.143965 4.595024 21 C 5.818031 3.383961 5.776559 4.225494 1.341662 22 C 1.715563 6.008409 10.127333 5.048611 5.829430 23 C 7.477916 3.588525 1.340086 4.991886 4.853459 24 C 3.981455 7.638876 11.095954 5.128576 6.695245 25 C 7.008547 4.995646 6.174804 4.080495 2.086557 26 C 4.699586 8.729605 12.400802 6.498553 7.838502 27 C 4.972448 8.053796 11.023849 4.849819 6.784443 28 C 6.074762 10.004242 13.502427 7.427778 8.882044 29 C 6.290033 9.418453 12.244370 6.031711 7.964075 30 C 6.756559 10.312384 13.430522 7.226253 8.936868 31 C 8.190391 11.711206 14.695763 8.465022 10.198238 32 H 2.790079 2.390688 6.065815 3.303992 4.042680 33 H 3.268008 3.868235 7.411027 2.535627 2.078918 34 H 3.213953 2.281990 6.430305 3.349802 2.061125 35 H 4.399196 4.973722 6.907291 2.506105 5.190313 36 H 4.819695 3.961444 5.432215 3.116248 5.134222 37 H 3.893071 4.681897 7.064346 3.834961 5.915762 38 H 5.159826 4.537316 6.322835 0.973340 2.547313 39 H 6.417862 4.489265 4.494917 2.347514 3.911833 40 H 6.950556 2.580396 2.608045 5.832206 4.985485 41 H 8.324262 5.190448 2.589954 4.773589 5.426285 42 H 5.674330 2.965049 5.834165 4.872593 2.128720 43 H 2.451874 6.814865 11.087157 6.080699 6.626974 44 H 7.964954 5.994890 6.593050 4.683890 3.127289 45 H 4.425599 8.703548 12.638372 6.989420 8.069827 46 H 4.903148 7.428990 10.097010 3.919947 6.111188 47 H 6.776312 10.866645 14.499146 8.468291 9.795888 48 H 7.116028 9.895840 12.363533 6.198572 8.278490 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614296 10.952180 13.042234 0.000000 10 C 3.211704 2.970008 4.411943 10.371285 0.000000 11 C 2.487817 4.469242 5.834311 10.045477 1.555651 12 C 3.587114 2.427380 3.601532 10.452246 1.547717 13 C 4.647113 3.294487 4.151142 11.795436 1.531810 14 C 2.991779 5.402364 6.896315 10.060885 2.546498 15 C 1.296017 4.945621 6.474981 8.868799 2.534198 16 C 5.513733 4.081584 4.241381 12.908620 2.561756 17 C 5.450162 3.621614 4.528125 12.159083 2.551088 18 C 1.380554 6.096122 7.849049 6.862727 4.403860 19 C 6.839337 4.972232 4.701326 14.199096 3.854723 20 C 6.787390 4.590344 4.962841 13.509888 3.842218 21 C 6.098006 2.198852 1.322498 12.508946 3.526199 22 C 2.315602 6.491701 7.944690 7.762482 4.759487 23 C 7.360844 5.159132 5.023259 14.444958 4.320940 24 C 2.460231 6.870946 8.786193 5.387842 5.524902 25 C 6.530380 1.322040 1.355434 12.104108 4.072655 26 C 3.739463 8.069668 9.897533 4.831486 6.813953 27 C 2.841048 6.692171 8.788888 4.832756 5.585307 28 C 4.877472 8.960727 10.877335 3.508941 7.919123 29 C 4.225332 7.738542 9.875812 3.509230 6.886051 30 C 5.070407 8.811847 10.866631 2.596025 7.949315 31 C 6.474459 9.970747 12.051234 1.157967 9.279313 32 H 3.328554 4.934363 5.913742 10.940665 2.140959 33 H 3.029902 2.720544 4.205142 9.479759 2.159223 34 H 3.991331 3.302339 3.914611 11.058571 2.200557 35 H 2.749358 5.335504 7.093320 9.268035 2.809229 36 H 4.031439 5.490574 6.787809 11.022010 2.768251 37 H 3.215800 6.408758 7.849086 10.085470 3.494241 38 H 3.796407 2.055597 4.153765 9.735435 1.936663 39 H 5.212437 3.579660 4.910934 11.445200 2.724057 40 H 7.582250 5.775331 5.182109 15.049411 4.715371 41 H 7.523888 5.205760 5.608584 13.909851 4.717778 42 H 6.396920 3.226252 2.154750 13.064553 3.916328 43 H 3.358377 7.322046 8.671749 7.725764 5.769964 44 H 7.264272 2.101882 2.150719 12.353626 4.910881 45 H 4.092152 8.462365 10.132185 5.636001 7.099754 46 H 2.468011 5.925716 8.084757 5.652461 4.800867 47 H 5.842482 9.918399 11.772786 3.488052 8.900789 48 H 4.860694 7.885668 10.086107 3.488009 7.219957 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530301 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887596 3.860968 2.489522 0.000000 16 C 3.167949 3.064735 1.393537 3.845136 4.493057 17 C 3.547189 3.661646 1.395470 3.582546 4.888081 18 C 3.670709 4.420313 5.879355 4.269422 2.216284 19 C 4.441565 4.372762 2.449539 4.858506 5.828231 20 C 4.721713 4.817104 2.436700 4.643148 6.143970 21 C 4.797854 2.528162 3.431157 6.003469 5.391945 22 C 3.914168 4.502752 6.160767 4.777118 2.434823 23 C 5.056454 5.074946 2.789130 5.164618 6.511819 24 C 4.939293 5.566480 7.018200 5.311194 3.584966 25 C 5.598211 3.473441 4.010618 6.515596 6.179348 26 C 6.158884 6.712944 8.315888 6.568129 4.720250 27 C 5.223232 5.816031 7.022126 5.362540 4.126426 28 C 7.353564 7.851415 9.420745 7.641876 5.971156 29 C 6.586501 7.097305 8.296123 6.629297 5.512091 30 C 7.536131 8.018042 9.411326 7.667404 6.300801 31 C 8.920029 9.355705 10.719813 8.979342 7.721008 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721354 1.089914 2.897966 4.203897 3.029674 35 H 2.159930 4.169748 3.512968 1.090458 2.735951 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722883 38 H 3.227090 2.448622 2.687786 3.764320 3.749638 39 H 3.732497 3.917616 2.133168 3.573564 4.907360 40 H 5.160211 5.044358 3.426038 5.651298 6.478718 41 H 5.602438 5.736756 3.423540 5.338553 6.998335 42 H 4.941584 2.861129 3.751520 6.230578 5.525936 43 H 4.949067 5.360530 7.157290 5.826009 3.494441 44 H 6.457825 4.456508 4.797957 7.242708 7.037476 45 H 6.334213 6.884770 8.582910 6.862426 4.839418 46 H 4.577731 5.205523 6.170066 4.620226 3.725587 47 H 8.291222 8.760366 10.408989 8.610899 6.866589 48 H 7.057969 7.533641 8.547077 6.969745 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767389 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400278 4.187328 6.864856 4.128050 4.807206 22 C 6.649517 7.246367 1.368321 8.004905 8.520173 23 C 2.362461 2.386186 8.616306 1.386713 1.385411 24 C 7.908619 7.745528 1.475054 9.256211 9.116743 25 C 4.532532 4.156471 7.381289 5.129659 4.788958 26 C 9.123756 9.106419 2.508174 10.485429 10.473449 27 C 8.096020 7.515071 2.483990 9.392787 8.887782 28 C 10.319318 10.100449 3.778964 11.672532 11.479002 29 C 9.419311 8.686428 3.763418 10.697799 10.046570 30 C 10.451199 9.912547 4.266726 11.768522 11.285606 31 C 11.805130 11.138216 5.704768 13.107069 12.500005 32 H 2.765455 3.843343 4.315226 3.984446 4.807857 33 H 4.122916 4.471171 3.654311 5.449174 5.722867 34 H 2.942334 4.211028 4.673909 4.230577 5.211027 35 H 4.556172 3.776744 4.068851 5.573204 4.937099 36 H 3.387605 2.955991 5.334732 4.162764 3.802211 37 H 4.577965 4.587837 4.291169 5.535418 5.539258 38 H 3.963748 2.855140 4.915691 5.014312 4.169083 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400267 1.083194 42 H 3.333113 4.694782 7.089081 3.995705 5.206097 43 H 7.564734 8.281332 2.213397 8.911505 9.543470 44 H 5.406864 4.676027 8.122757 5.876317 5.191876 45 H 9.247615 9.498331 2.735499 10.612423 10.840042 46 H 7.326548 6.549342 2.672384 8.578557 7.911225 47 H 11.255778 11.134138 4.655524 12.617843 12.511315 48 H 9.758300 8.770100 4.633547 10.981256 10.095532 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757442 8.824174 0.000000 24 C 7.927856 2.536964 9.767615 0.000000 25 C 2.091005 7.699707 5.218981 8.157896 0.000000 26 C 9.012359 3.023583 11.071413 1.401236 9.323952 27 C 8.091246 3.766457 9.712850 1.400757 7.972786 28 C 10.087385 4.405309 12.173985 2.421842 10.196569 29 C 9.271131 4.947944 10.947638 2.421762 8.972985 30 C 10.203523 5.203661 12.117460 2.791817 10.036402 31 C 11.465253 6.617543 13.394549 4.229875 11.154521 32 H 4.770395 4.231079 4.835991 5.697105 5.925029 33 H 3.246454 3.814690 6.102483 4.684872 3.888326 34 H 2.643254 4.438593 5.189356 5.964073 4.134463 35 H 6.320725 4.867867 5.699455 4.860007 6.509976 36 H 5.985854 5.798783 4.305965 6.373705 6.460860 37 H 6.875739 4.679300 5.931980 5.331560 7.535598 38 H 3.771422 5.620952 5.059962 5.619228 3.252223 39 H 4.683165 7.216725 3.372613 7.354125 4.242497 40 H 4.579184 8.521090 2.162894 9.984516 5.827197 41 H 5.644822 9.388120 2.141289 9.781826 5.304593 42 H 1.081180 6.856174 4.882353 8.266380 3.151920 43 H 7.552453 1.079888 9.794427 2.941802 8.485322 44 H 3.135258 8.549844 5.752523 8.770803 1.080467 45 H 9.158605 2.728241 11.316551 2.161788 9.692228 46 H 7.444912 4.029831 8.801532 2.146367 7.210064 47 H 10.962613 5.069667 13.168889 3.406335 11.134050 48 H 9.599346 5.890123 11.099437 3.406529 9.075773 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438059 32 H 6.805971 6.151120 8.075780 7.530096 8.391203 33 H 5.786711 4.960613 6.884726 6.204496 7.063369 34 H 6.995807 6.429892 8.227351 7.750810 8.559050 35 H 6.180069 4.658354 7.120021 5.841440 6.973976 36 H 7.649619 6.346226 8.706510 7.581298 8.675813 37 H 6.462047 5.534760 7.555407 6.775322 7.690967 38 H 6.958641 5.260751 7.820190 6.349938 7.554592 39 H 8.744971 6.944575 9.631070 8.023995 9.310147 40 H 11.155498 10.227865 12.390984 11.559707 12.575284 41 H 11.163003 9.422674 12.094965 10.502521 11.794155 42 H 9.281082 8.591445 10.435894 9.826150 10.682555 43 H 2.917291 4.303890 4.247988 5.302268 5.277665 44 H 9.943495 8.441661 10.715212 9.332738 10.435022 45 H 1.084560 3.403872 2.134146 3.875036 3.386271 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388659 3.331490 0.000000 34 H 9.937532 2.564120 1.782712 0.000000 35 H 8.222571 3.061683 4.264261 4.697650 0.000000 36 H 9.960145 2.503631 4.746086 4.523810 1.777639 37 H 9.003579 2.488677 4.907938 4.832001 1.774801 38 H 8.734624 4.038609 2.564732 3.506024 3.447966 39 H 10.467102 4.296932 4.513391 4.671077 3.444022 40 H 13.940321 4.520144 6.127556 4.696908 6.459992 41 H 12.944514 5.781674 6.577705 6.218666 5.487902 42 H 11.991074 4.678808 3.637615 2.535337 6.706593 43 H 6.619894 5.167466 4.629966 5.200448 5.930448 44 H 11.464891 6.865113 4.777785 5.186223 7.124161 45 H 4.587564 6.826784 5.993667 7.001268 6.635617 46 H 4.601497 5.589861 4.455195 5.928987 3.817771 47 H 2.673789 8.951756 7.780662 9.068286 8.134818 48 H 2.673132 8.066158 6.689088 8.290239 6.070005 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960497 4.799587 0.000000 39 H 3.088022 4.628110 2.393982 0.000000 40 H 4.983762 6.205705 5.989698 4.955669 0.000000 41 H 4.457536 6.227701 4.728975 2.502538 4.297242 42 H 6.207372 6.992191 4.582399 5.347815 4.209585 43 H 6.843341 5.656719 6.599134 8.271682 9.361415 44 H 7.147114 8.296639 3.769572 4.604018 6.602410 45 H 7.949941 6.661636 7.480044 9.249016 11.194649 46 H 5.529162 4.944786 4.338102 5.922127 9.465285 47 H 9.687165 8.461095 8.855020 10.690901 13.299187 48 H 7.836265 7.198996 6.441380 8.002387 11.899751 41 42 43 44 45 41 H 0.000000 42 H 6.129752 0.000000 43 H 10.430332 7.506882 0.000000 44 H 5.508123 4.168238 9.338756 0.000000 45 H 11.601069 9.305424 2.268937 10.391072 0.000000 46 H 8.400469 8.012529 4.772793 7.647444 4.294946 47 H 13.148244 11.264334 4.704709 11.663128 2.461868 48 H 10.447017 10.245064 6.322043 9.320853 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893953 0.0617849 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873995127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2916 1159. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000413 -0.000002684 -0.000001795 2 9 0.000000450 -0.000002484 -0.000000314 3 9 -0.000000247 0.000001283 0.000000225 4 8 -0.000000168 0.000001433 0.000000597 5 7 0.000000052 -0.000001157 0.000002951 6 7 -0.000000028 0.000000097 -0.000001292 7 7 -0.000000556 0.000000082 0.000003721 8 7 -0.000000435 -0.000001426 0.000004882 9 7 -0.000000357 0.000002779 -0.000000571 10 6 0.000000001 0.000000048 0.000000237 11 6 0.000000193 -0.000000460 -0.000001595 12 6 0.000000172 -0.000001462 0.000001392 13 6 -0.000000098 0.000000323 0.000000320 14 6 -0.000000020 0.000001012 -0.000002772 15 6 0.000000439 -0.000001480 -0.000001885 16 6 0.000000195 -0.000000864 -0.000000083 17 6 -0.000000425 0.000001934 0.000000320 18 6 0.000000373 -0.000000904 -0.000001491 19 6 -0.000000080 -0.000000643 -0.000000242 20 6 -0.000000379 0.000002294 0.000000477 21 6 0.000000256 -0.000001926 0.000003860 22 6 0.000000632 -0.000003197 -0.000001959 23 6 -0.000000051 0.000000955 0.000000364 24 6 0.000000047 -0.000000287 -0.000001359 25 6 0.000000124 0.000000349 0.000005253 26 6 0.000000242 -0.000001084 -0.000001709 27 6 -0.000000135 0.000001281 -0.000000834 28 6 0.000000155 -0.000000257 -0.000001582 29 6 -0.000000243 0.000002039 -0.000000572 30 6 -0.000000036 0.000001313 -0.000000956 31 6 -0.000000468 0.000002021 -0.000000715 32 1 0.000000289 -0.000001410 -0.000001983 33 1 0.000000125 -0.000001435 0.000001572 34 1 0.000000360 -0.000002613 0.000000956 35 1 -0.000000154 0.000002012 -0.000002428 36 1 -0.000000046 0.000001465 -0.000002798 37 1 0.000000159 0.000000677 -0.000004064 38 1 -0.000000361 0.000001535 0.000001851 39 1 -0.000000499 0.000002939 0.000000682 40 1 0.000000315 -0.000001622 -0.000000242 41 1 -0.000000582 0.000003502 0.000000713 42 1 0.000000248 -0.000003162 0.000003290 43 1 0.000000741 -0.000003804 -0.000001878 44 1 -0.000000587 0.000001045 0.000006049 45 1 0.000000501 -0.000002355 -0.000002081 46 1 -0.000000238 0.000001916 -0.000000569 47 1 0.000000241 -0.000000952 -0.000001720 48 1 -0.000000527 0.000003337 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001658 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 0.000000080 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 24 DE= -1.86D-11 DEPred=-6.51D-12 R= 2.86D+00 Trust test= 2.86D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00085 0.00277 0.00422 0.00507 0.00553 Eigenvalues --- 0.00807 0.00930 0.01272 0.01475 0.01488 Eigenvalues --- 0.01541 0.01801 0.01879 0.02083 0.02103 Eigenvalues --- 0.02144 0.02148 0.02155 0.02185 0.02187 Eigenvalues --- 0.02193 0.02202 0.02205 0.02211 0.02232 Eigenvalues --- 0.02242 0.02262 0.02276 0.02282 0.02308 Eigenvalues --- 0.02430 0.02494 0.02516 0.02819 0.04030 Eigenvalues --- 0.04875 0.05110 0.05256 0.05641 0.05647 Eigenvalues --- 0.05719 0.05827 0.06732 0.06834 0.07066 Eigenvalues --- 0.07778 0.08419 0.08440 0.09258 0.12454 Eigenvalues --- 0.14763 0.15056 0.15875 0.15949 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16074 0.16155 0.16401 0.17272 Eigenvalues --- 0.17519 0.19426 0.20351 0.21359 0.22003 Eigenvalues --- 0.22523 0.22738 0.23487 0.23963 0.24117 Eigenvalues --- 0.24276 0.24544 0.24898 0.24976 0.25035 Eigenvalues --- 0.25247 0.25532 0.25981 0.26622 0.27533 Eigenvalues --- 0.28383 0.28878 0.29480 0.30577 0.31499 Eigenvalues --- 0.32622 0.33267 0.33862 0.34093 0.34560 Eigenvalues --- 0.34563 0.34579 0.34753 0.34929 0.35210 Eigenvalues --- 0.35469 0.35488 0.35525 0.35589 0.35641 Eigenvalues --- 0.35683 0.35718 0.35928 0.36114 0.36315 Eigenvalues --- 0.37106 0.39877 0.40331 0.41947 0.42663 Eigenvalues --- 0.43185 0.43507 0.44584 0.45860 0.46261 Eigenvalues --- 0.46717 0.46967 0.47265 0.47512 0.47633 Eigenvalues --- 0.48070 0.49338 0.49522 0.50949 0.52612 Eigenvalues --- 0.53172 0.53433 0.54824 0.56833 0.61309 Eigenvalues --- 0.64773 0.66396 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.73330166D-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: 0.11162 0.88838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 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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 0.000010 0.000004 NO Predicted change in Energy=-2.025905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554423 2.612622 2 9 0 -3.554104 -0.918719 1.742616 3 9 0 -6.940549 -0.985286 -1.485632 4 8 0 -0.784114 0.303287 -1.225340 5 7 0 -2.199454 2.004272 0.782220 6 7 0 1.568145 -1.038742 0.239122 7 7 0 -1.991278 2.741554 -0.328111 8 7 0 -3.824328 3.467305 0.764399 9 7 0 8.693683 0.786837 -1.728483 10 6 0 -1.506138 -0.181094 -0.119028 11 6 0 -0.868134 -1.540067 0.288639 12 6 0 -1.384150 0.833184 1.043636 13 6 0 -2.976525 -0.398006 -0.489639 14 6 0 -0.782429 -2.491892 -0.907132 15 6 0 0.497499 -1.352359 0.898684 16 6 0 -3.934371 -0.761354 0.455059 17 6 0 -3.421657 -0.240934 -1.802850 18 6 0 2.667396 -0.934178 1.067762 19 6 0 -5.270294 -0.964670 0.156703 20 6 0 -4.753944 -0.436126 -2.156024 21 6 0 -3.301343 2.439543 1.411851 22 6 0 2.413733 -1.176040 2.390434 23 6 0 -5.653382 -0.794683 -1.165160 24 6 0 3.971992 -0.574263 0.481016 25 6 0 -2.989381 3.607822 -0.294053 26 6 0 5.156447 -0.667369 1.223889 27 6 0 4.031422 -0.129718 -0.845999 28 6 0 6.373273 -0.316158 0.661446 29 6 0 5.243930 0.222492 -1.419587 30 6 0 6.418290 0.131061 -0.664580 31 6 0 7.678705 0.494321 -1.253995 32 1 0 -1.521200 -1.971802 1.054360 33 1 0 -0.339191 1.142130 1.125785 34 1 0 -1.713604 0.407260 1.991244 35 1 0 -0.121856 -2.073047 -1.666943 36 1 0 -1.771681 -2.650011 -1.342609 37 1 0 -0.383987 -3.456970 -0.587144 38 1 0 -1.023637 1.239200 -1.344026 39 1 0 -2.696364 0.033084 -2.559924 40 1 0 -5.980228 -1.242308 0.925514 41 1 0 -5.096637 -0.315191 -3.176438 42 1 0 -3.668911 1.986851 2.322298 43 1 0 3.092685 -1.145370 3.229625 44 1 0 -3.111371 4.364553 -1.055555 45 1 0 5.134157 -1.028253 2.246404 46 1 0 3.113966 -0.062312 -1.418613 47 1 0 7.288016 -0.391359 1.238411 48 1 0 5.287265 0.568763 -2.446098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533281 4.239683 6.295225 0.000000 5 N 4.974421 3.361743 6.046370 2.987781 0.000000 6 N 2.561299 5.339695 8.681907 3.078769 4.873366 7 N 5.886142 4.486417 6.302735 2.864858 1.348984 8 N 7.043158 4.501904 5.882094 4.817984 2.186549 9 N 9.345890 12.843899 15.736219 9.503453 11.244830 10 C 3.802861 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116819 6.350594 2.386870 3.818164 12 C 3.569223 2.875142 6.370055 2.406052 1.450692 13 C 4.988723 2.363833 4.129211 2.416554 2.827084 14 C 3.953724 4.144662 6.366079 2.813234 5.007730 15 C 1.744948 4.161221 7.819480 2.982478 4.307446 16 C 5.222685 1.351728 3.585183 3.725764 3.281106 17 C 6.218366 3.612100 3.610718 2.754329 3.635563 18 C 2.535282 6.258013 9.941581 4.324645 5.692297 19 C 6.533479 2.337207 2.342529 4.862465 4.316938 20 C 7.371677 4.107542 2.352072 4.143965 4.595023 21 C 5.818028 3.383965 5.776563 4.225496 1.341662 22 C 1.715563 6.008408 10.127333 5.048610 5.829428 23 C 7.477915 3.588525 1.340086 4.991886 4.853459 24 C 3.981456 7.638876 11.095954 5.128576 6.695245 25 C 7.008543 4.995649 6.174806 4.080496 2.086557 26 C 4.699586 8.729602 12.400802 6.498551 7.838495 27 C 4.972449 8.053798 11.023850 4.849823 6.784455 28 C 6.074762 10.004240 13.502427 7.427777 8.882039 29 C 6.290033 9.418456 12.244371 6.031715 7.964086 30 C 6.756560 10.312385 13.430522 7.226254 8.936870 31 C 8.190391 11.711206 14.695763 8.465023 10.198242 32 H 2.790079 2.390686 6.065816 3.303992 4.042679 33 H 3.268004 3.868236 7.411027 2.535627 2.078918 34 H 3.213950 2.281990 6.430304 3.349802 2.061125 35 H 4.399197 4.973720 6.907291 2.506105 5.190312 36 H 4.819696 3.961441 5.432215 3.116250 5.134223 37 H 3.893073 4.681895 7.064347 3.834961 5.915762 38 H 5.159824 4.537317 6.322835 0.973340 2.547313 39 H 6.417862 4.489265 4.494917 2.347514 3.911832 40 H 6.950555 2.580396 2.608045 5.832206 4.985486 41 H 8.324261 5.190448 2.589954 4.773589 5.426284 42 H 5.674326 2.965055 5.834170 4.872595 2.128720 43 H 2.451874 6.814864 11.087157 6.080699 6.626973 44 H 7.964951 5.994893 6.593052 4.683890 3.127289 45 H 4.425599 8.703544 12.638372 6.989416 8.069813 46 H 4.903148 7.428995 10.097012 3.919955 6.111209 47 H 6.776312 10.866642 14.499145 8.468288 9.795879 48 H 7.116029 9.895845 12.363535 6.198578 8.278507 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614296 10.952185 13.042237 0.000000 10 C 3.211705 2.970008 4.411945 10.371286 0.000000 11 C 2.487817 4.469241 5.834313 10.045477 1.555651 12 C 3.587115 2.427380 3.601533 10.452249 1.547717 13 C 4.647113 3.294486 4.151145 11.795437 1.531810 14 C 2.991779 5.402364 6.896317 10.060884 2.546498 15 C 1.296017 4.945621 6.474981 8.868799 2.534198 16 C 5.513733 4.081584 4.241386 12.908621 2.561756 17 C 5.450163 3.621612 4.528128 12.159084 2.551089 18 C 1.380554 6.096122 7.849048 6.862727 4.403860 19 C 6.839337 4.972232 4.701331 14.199097 3.854723 20 C 6.787391 4.590342 4.962844 13.509889 3.842218 21 C 6.098006 2.198852 1.322498 12.508949 3.526201 22 C 2.315602 6.491699 7.944687 7.762483 4.759486 23 C 7.360844 5.159131 5.023264 14.444958 4.320940 24 C 2.460231 6.870948 8.786193 5.387842 5.524902 25 C 6.530381 1.322040 1.355434 12.104112 4.072655 26 C 3.739464 8.069661 9.897523 4.831486 6.813951 27 C 2.841047 6.692184 8.788900 4.832756 5.585311 28 C 4.877472 8.960722 10.877327 3.508941 7.919122 29 C 4.225331 7.738555 9.875824 3.509230 6.886055 30 C 5.070406 8.811851 10.866633 2.596025 7.949316 31 C 6.474459 9.970751 12.051236 1.157967 9.279314 32 H 3.328554 4.934362 5.913744 10.940665 2.140959 33 H 3.029902 2.720545 4.205141 9.479763 2.159223 34 H 3.991332 3.302339 3.914611 11.058574 2.200556 35 H 2.749359 5.335503 7.093322 9.268034 2.809228 36 H 4.031439 5.490574 6.787812 11.022008 2.768252 37 H 3.215799 6.408758 7.849089 10.085467 3.494241 38 H 3.796408 2.055597 4.153766 9.735437 1.936663 39 H 5.212438 3.579657 4.910936 11.445201 2.724057 40 H 7.582249 5.775331 5.182115 15.049411 4.715371 41 H 7.523889 5.205758 5.608586 13.909851 4.717778 42 H 6.396921 3.226252 2.154750 13.064555 3.916330 43 H 3.358377 7.322045 8.671746 7.725765 5.769963 44 H 7.264273 2.101882 2.150719 12.353630 4.910881 45 H 4.092155 8.462351 10.132168 5.636001 7.099750 46 H 2.468008 5.925739 8.084780 5.652461 4.800874 47 H 5.842483 9.918389 11.772772 3.488052 8.900786 48 H 4.860692 7.885688 10.086127 3.488010 7.219963 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887596 3.860968 2.489522 0.000000 16 C 3.167948 3.064735 1.393537 3.845135 4.493057 17 C 3.547190 3.661646 1.395470 3.582547 4.888081 18 C 3.670709 4.420313 5.879355 4.269423 2.216284 19 C 4.441565 4.372762 2.449539 4.858506 5.828231 20 C 4.721714 4.817103 2.436700 4.643149 6.143970 21 C 4.797855 2.528162 3.431160 6.003471 5.391945 22 C 3.914168 4.502750 6.160766 4.777119 2.434822 23 C 5.056454 5.074946 2.789130 5.164618 6.511820 24 C 4.939293 5.566480 7.018200 5.311194 3.584966 25 C 5.598212 3.473441 4.010620 6.515597 6.179348 26 C 6.158886 6.712939 8.315886 6.568134 4.720250 27 C 5.223231 5.816040 7.022129 5.362534 4.126425 28 C 7.353565 7.851411 9.420744 7.641880 5.971157 29 C 6.586500 7.097313 8.296126 6.629291 5.512090 30 C 7.536131 8.018045 9.411326 7.667403 6.300801 31 C 8.920028 9.355708 10.719814 8.979341 7.721008 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721353 1.089914 2.897965 4.203897 3.029674 35 H 2.159930 4.169748 3.512968 1.090458 2.735951 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722882 38 H 3.227090 2.448622 2.687786 3.764320 3.749638 39 H 3.732499 3.917616 2.133168 3.573566 4.907360 40 H 5.160210 5.044358 3.426038 5.651297 6.478717 41 H 5.602439 5.736755 3.423540 5.338555 6.998335 42 H 4.941586 2.861129 3.751524 6.230581 5.525937 43 H 4.949067 5.360529 7.157289 5.826009 3.494441 44 H 6.457825 4.456508 4.797958 7.242709 7.037476 45 H 6.334216 6.884759 8.582907 6.862435 4.839420 46 H 4.577728 5.205539 6.170070 4.620213 3.725585 47 H 8.291223 8.760360 10.408987 8.610905 6.866590 48 H 7.057966 7.533653 8.547081 6.969735 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767390 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400282 4.187331 6.864855 4.128054 4.807209 22 C 6.649516 7.246367 1.368321 8.004905 8.520173 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908619 7.745528 1.475054 9.256211 9.116744 25 C 4.532535 4.156472 7.381288 5.129662 4.788960 26 C 9.123755 9.106419 2.508175 10.485428 10.473449 27 C 8.096022 7.515073 2.483990 9.392789 8.887784 28 C 10.319317 10.100449 3.778964 11.672531 11.479002 29 C 9.419313 8.686430 3.763418 10.697801 10.046572 30 C 10.451200 9.912548 4.266726 11.768523 11.285606 31 C 11.805130 11.138217 5.704768 13.107070 12.500005 32 H 2.765455 3.843344 4.315226 3.984446 4.807858 33 H 4.122916 4.471171 3.654311 5.449174 5.722867 34 H 2.942334 4.211027 4.673909 4.230576 5.211026 35 H 4.556171 3.776744 4.068852 5.573203 4.937099 36 H 3.387604 2.955993 5.334733 4.162764 3.802213 37 H 4.577964 4.587839 4.291169 5.535418 5.539260 38 H 3.963748 2.855139 4.915691 5.014312 4.169082 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333119 4.694785 7.089080 3.995711 5.206100 43 H 7.564733 8.281332 2.213397 8.911504 9.543470 44 H 5.406866 4.676028 8.122756 5.876320 5.191877 45 H 9.247613 9.498330 2.735500 10.612421 10.840042 46 H 7.326552 6.549345 2.672384 8.578560 7.911227 47 H 11.255776 11.134137 4.655524 12.617842 12.511314 48 H 9.758303 8.770103 4.633547 10.981258 10.095534 21 22 23 24 25 21 C 0.000000 22 C 6.833167 0.000000 23 C 4.757446 8.824173 0.000000 24 C 7.927856 2.536964 9.767616 0.000000 25 C 2.091005 7.699704 5.218983 8.157897 0.000000 26 C 9.012350 3.023583 11.071412 1.401236 9.323943 27 C 8.091257 3.766458 9.712851 1.400757 7.972799 28 C 10.087378 4.405309 12.173985 2.421842 10.196562 29 C 9.271141 4.947946 10.947639 2.421762 8.972998 30 C 10.203525 5.203662 12.117461 2.791817 10.036405 31 C 11.465255 6.617544 13.394550 4.229875 11.154525 32 H 4.770396 4.231079 4.835991 5.697105 5.925030 33 H 3.246453 3.814688 6.102483 4.684873 3.888326 34 H 2.643254 4.438592 5.189355 5.964074 4.134463 35 H 6.320727 4.867868 5.699454 4.860008 6.509977 36 H 5.985857 5.798784 4.305965 6.373705 6.460862 37 H 6.875741 4.679300 5.931981 5.331559 7.535599 38 H 3.771423 5.620951 5.059962 5.619229 3.252224 39 H 4.683166 7.216725 3.372613 7.354126 4.242497 40 H 4.579189 8.521090 2.162894 9.984515 5.827200 41 H 5.644824 9.388120 2.141289 9.781826 5.304593 42 H 1.081180 6.856171 4.882358 8.266380 3.151920 43 H 7.552450 1.079888 9.794427 2.941802 8.485320 44 H 3.135258 8.549842 5.752525 8.770803 1.080467 45 H 9.158589 2.728239 11.316551 2.161788 9.692211 46 H 7.444932 4.029833 8.801534 2.146367 7.210088 47 H 10.962601 5.069666 13.168888 3.406335 11.134037 48 H 9.599364 5.890124 11.099439 3.406529 9.075794 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151118 8.075781 7.530095 8.391203 33 H 5.786705 4.960624 6.884721 6.204506 7.063372 34 H 6.995803 6.429900 8.227349 7.750818 8.559052 35 H 6.180075 4.658347 7.120025 5.841434 6.973976 36 H 7.649623 6.346220 8.706514 7.581293 8.675812 37 H 6.462053 5.534749 7.555411 6.775312 7.690965 38 H 6.958637 5.260759 7.820187 6.349945 7.554594 39 H 8.744971 6.944577 9.631070 8.023997 9.310148 40 H 11.155497 10.227866 12.390983 11.559708 12.575285 41 H 11.163003 9.422675 12.094965 10.502522 11.794156 42 H 9.281074 8.591455 10.435887 9.826159 10.682557 43 H 2.917289 4.303893 4.247987 5.302271 5.277666 44 H 9.943486 8.441675 10.715205 9.332751 10.435025 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388663 3.331489 0.000000 34 H 9.937535 2.564119 1.782712 0.000000 35 H 8.222570 3.061683 4.264262 4.697649 0.000000 36 H 9.960144 2.503631 4.746086 4.523809 1.777639 37 H 9.003576 2.488677 4.907938 4.832001 1.774801 38 H 8.734627 4.038609 2.564733 3.506024 3.447966 39 H 10.467103 4.296933 4.513391 4.671076 3.444024 40 H 13.940322 4.520143 6.127556 4.696907 6.459990 41 H 12.944514 5.781675 6.577705 6.218665 5.487903 42 H 11.991076 4.678810 3.637613 2.535337 6.706595 43 H 6.619895 5.167465 4.629965 5.200448 5.930450 44 H 11.464895 6.865113 4.777785 5.186223 7.124162 45 H 4.587564 6.826787 5.993654 7.001259 6.635627 46 H 4.601497 5.589858 4.455215 5.929001 3.817757 47 H 2.673790 8.951758 7.780653 9.068280 8.134824 48 H 2.673132 8.066156 6.689104 8.290250 6.069995 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960498 4.799587 0.000000 39 H 3.088025 4.628112 2.393980 0.000000 40 H 4.983761 6.205705 5.989698 4.955669 0.000000 41 H 4.457539 6.227703 4.728974 2.502537 4.297242 42 H 6.207376 6.992193 4.582400 5.347817 4.209591 43 H 6.843341 5.656719 6.599133 8.271682 9.361414 44 H 7.147117 8.296640 3.769572 4.604017 6.602413 45 H 7.949950 6.661649 7.480037 9.249015 11.194647 46 H 5.529151 4.944767 4.338117 5.922131 9.465288 47 H 9.687171 8.461103 8.855014 10.690901 13.299185 48 H 7.836256 7.198981 6.441392 8.002390 11.899753 41 42 43 44 45 41 H 0.000000 42 H 6.129755 0.000000 43 H 10.430332 7.506879 0.000000 44 H 5.508124 4.168238 9.338754 0.000000 45 H 11.601070 9.305408 2.268931 10.391054 0.000000 46 H 8.400470 8.012547 4.772796 7.647468 4.294946 47 H 13.148244 11.264322 4.704708 11.663114 2.461868 48 H 10.447018 10.245080 6.322046 9.320875 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893953 0.0617849 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872943671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000433 -0.000002816 -0.000001862 2 9 0.000000428 -0.000002445 -0.000000309 3 9 -0.000000226 0.000001270 0.000000226 4 8 -0.000000184 0.000001419 0.000000595 5 7 0.000000124 -0.000001118 0.000002996 6 7 0.000000078 -0.000000006 -0.000001321 7 7 -0.000000457 0.000000152 0.000003750 8 7 -0.000000389 -0.000001400 0.000004866 9 7 -0.000000380 0.000002761 -0.000000582 10 6 0.000000014 0.000000018 0.000000249 11 6 0.000000198 -0.000000460 -0.000001610 12 6 0.000000130 -0.000001436 0.000001401 13 6 -0.000000078 0.000000348 0.000000248 14 6 -0.000000013 0.000001012 -0.000002782 15 6 0.000000360 -0.000001356 -0.000001765 16 6 0.000000136 -0.000000888 -0.000000038 17 6 -0.000000400 0.000001925 0.000000334 18 6 0.000000338 -0.000000964 -0.000001536 19 6 -0.000000030 -0.000000617 -0.000000199 20 6 -0.000000418 0.000002255 0.000000490 21 6 0.000000184 -0.000001981 0.000003807 22 6 0.000000639 -0.000003059 -0.000001926 23 6 -0.000000062 0.000000976 0.000000312 24 6 0.000000074 -0.000000296 -0.000001359 25 6 -0.000000011 0.000000283 0.000005254 26 6 0.000000208 -0.000001130 -0.000001734 27 6 -0.000000162 0.000001314 -0.000000782 28 6 0.000000141 -0.000000371 -0.000001467 29 6 -0.000000361 0.000002106 -0.000000602 30 6 -0.000000097 0.000001289 -0.000000948 31 6 -0.000000283 0.000002102 -0.000000773 32 1 0.000000303 -0.000001420 -0.000001990 33 1 0.000000123 -0.000001431 0.000001561 34 1 0.000000364 -0.000002602 0.000000957 35 1 -0.000000155 0.000002015 -0.000002423 36 1 -0.000000053 0.000001473 -0.000002797 37 1 0.000000155 0.000000679 -0.000004061 38 1 -0.000000358 0.000001545 0.000001847 39 1 -0.000000488 0.000002915 0.000000680 40 1 0.000000305 -0.000001608 -0.000000245 41 1 -0.000000576 0.000003480 0.000000709 42 1 0.000000249 -0.000003154 0.000003295 43 1 0.000000731 -0.000003780 -0.000001884 44 1 -0.000000576 0.000001036 0.000006048 45 1 0.000000515 -0.000002406 -0.000002114 46 1 -0.000000233 0.000001972 -0.000000552 47 1 0.000000276 -0.000001003 -0.000001744 48 1 -0.000000518 0.000003401 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000054 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 25 DE= 2.32D-11 DEPred=-2.03D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00164 0.00247 0.00396 0.00495 0.00523 Eigenvalues --- 0.00804 0.00934 0.01250 0.01426 0.01493 Eigenvalues --- 0.01555 0.01802 0.01890 0.02084 0.02103 Eigenvalues --- 0.02148 0.02152 0.02176 0.02183 0.02189 Eigenvalues --- 0.02191 0.02201 0.02206 0.02212 0.02223 Eigenvalues --- 0.02240 0.02260 0.02273 0.02282 0.02308 Eigenvalues --- 0.02430 0.02498 0.02518 0.02804 0.04029 Eigenvalues --- 0.04873 0.05111 0.05256 0.05640 0.05651 Eigenvalues --- 0.05718 0.05819 0.06610 0.06722 0.07060 Eigenvalues --- 0.07745 0.08367 0.08436 0.09254 0.12455 Eigenvalues --- 0.14382 0.14842 0.15876 0.15939 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16029 0.16070 0.16156 0.16427 0.17226 Eigenvalues --- 0.17409 0.19108 0.20347 0.21074 0.22005 Eigenvalues --- 0.22500 0.22739 0.23471 0.23968 0.24091 Eigenvalues --- 0.24206 0.24469 0.24886 0.24982 0.25028 Eigenvalues --- 0.25242 0.25545 0.25978 0.26640 0.27524 Eigenvalues --- 0.28164 0.28902 0.29485 0.30622 0.31455 Eigenvalues --- 0.32600 0.33200 0.33844 0.34089 0.34553 Eigenvalues --- 0.34560 0.34578 0.34715 0.34924 0.35159 Eigenvalues --- 0.35465 0.35491 0.35512 0.35598 0.35643 Eigenvalues --- 0.35673 0.35712 0.35930 0.36114 0.36306 Eigenvalues --- 0.37157 0.39863 0.40261 0.41949 0.42659 Eigenvalues --- 0.43056 0.43300 0.44364 0.45869 0.46054 Eigenvalues --- 0.46714 0.46925 0.47257 0.47507 0.47638 Eigenvalues --- 0.48055 0.49161 0.49512 0.50862 0.52532 Eigenvalues --- 0.53119 0.53428 0.54792 0.56822 0.61099 Eigenvalues --- 0.64740 0.66391 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.38469752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77000 0.23000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 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3.14010 D98 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 0.00000 0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 0.00000 0.00000 -0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 -0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 -0.00000 -0.00000 0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 -0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12402 -0.00000 -0.00000 0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 -0.00000 0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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 0.000010 0.000004 NO Predicted change in Energy=-1.246765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554424 2.612622 2 9 0 -3.554097 -0.918725 1.742619 3 9 0 -6.940554 -0.985280 -1.485616 4 8 0 -0.784115 0.303283 -1.225345 5 7 0 -2.199449 2.004273 0.782213 6 7 0 1.568144 -1.038735 0.239123 7 7 0 -1.991270 2.741555 -0.328118 8 7 0 -3.824333 3.467295 0.764376 9 7 0 8.693683 0.786842 -1.728478 10 6 0 -1.506137 -0.181095 -0.119030 11 6 0 -0.868134 -1.540068 0.288639 12 6 0 -1.384146 0.833185 1.043632 13 6 0 -2.976526 -0.398006 -0.489637 14 6 0 -0.782428 -2.491893 -0.907132 15 6 0 0.497499 -1.352359 0.898684 16 6 0 -3.934368 -0.761356 0.455064 17 6 0 -3.421663 -0.240930 -1.802845 18 6 0 2.667395 -0.934178 1.067763 19 6 0 -5.270292 -0.964671 0.156713 20 6 0 -4.753951 -0.436120 -2.156015 21 6 0 -3.301347 2.439539 1.411835 22 6 0 2.413735 -1.176052 2.390433 23 6 0 -5.653386 -0.794680 -1.165148 24 6 0 3.971992 -0.574261 0.481018 25 6 0 -2.989376 3.607819 -0.294066 26 6 0 5.156447 -0.667376 1.223889 27 6 0 4.031421 -0.129706 -0.845994 28 6 0 6.373274 -0.316165 0.661447 29 6 0 5.243929 0.222505 -1.419580 30 6 0 6.418290 0.131065 -0.664576 31 6 0 7.678705 0.494325 -1.253990 32 1 0 -1.521200 -1.971802 1.054360 33 1 0 -0.339187 1.142131 1.125778 34 1 0 -1.713599 0.407264 1.991241 35 1 0 -0.121854 -2.073050 -1.666942 36 1 0 -1.771679 -2.650013 -1.342609 37 1 0 -0.383986 -3.456971 -0.587143 38 1 0 -1.023635 1.239197 -1.344030 39 1 0 -2.696373 0.033091 -2.559922 40 1 0 -5.980224 -1.242310 0.925525 41 1 0 -5.096649 -0.315181 -3.176427 42 1 0 -3.668919 1.986845 2.322279 43 1 0 3.092687 -1.145390 3.229623 44 1 0 -3.111365 4.364548 -1.055571 45 1 0 5.134158 -1.028268 2.246401 46 1 0 3.113965 -0.062293 -1.418606 47 1 0 7.288018 -0.391373 1.238409 48 1 0 5.287263 0.568784 -2.446089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441998 0.000000 3 F 8.737542 4.679105 0.000000 4 O 4.533284 4.239683 6.295226 0.000000 5 N 4.974422 3.361751 6.046367 2.987780 0.000000 6 N 2.561299 5.339687 8.681908 3.078767 4.873357 7 N 5.886142 4.486427 6.302738 2.864857 1.348984 8 N 7.043160 4.501906 5.882068 4.817975 2.186550 9 N 9.345889 12.843893 15.736225 9.503454 11.244823 10 C 3.802861 2.864258 5.661021 1.407079 2.463484 11 C 2.834859 3.116813 6.350595 2.386870 3.818163 12 C 3.569223 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953723 4.144658 6.366086 2.813232 5.007729 15 C 1.744948 4.161213 7.819480 2.982479 4.307444 16 C 5.222679 1.351728 3.585183 3.725765 3.281109 17 C 6.218367 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258006 9.941582 4.324648 5.692294 19 C 6.533473 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143967 4.595017 21 C 5.818030 3.383967 5.776542 4.225489 1.341662 22 C 1.715563 6.008402 10.127333 5.048617 5.829435 23 C 7.477912 3.588525 1.340086 4.991888 4.853456 24 C 3.981456 7.638868 11.095956 5.128578 6.695240 25 C 7.008544 4.995658 6.174800 4.080492 2.086557 26 C 4.699586 8.729595 12.400803 6.498555 7.838495 27 C 4.972449 8.053791 11.023854 4.849823 6.784443 28 C 6.074762 10.004234 13.502429 7.427780 8.882038 29 C 6.290033 9.418449 12.244376 6.031714 7.964074 30 C 6.756560 10.312378 13.430527 7.226255 8.936864 31 C 8.190391 11.711200 14.695768 8.465025 10.198235 32 H 2.790079 2.390678 6.065814 3.303992 4.042680 33 H 3.268007 3.868238 7.411025 2.535627 2.078918 34 H 3.213949 2.281993 6.430301 3.349802 2.061126 35 H 4.399196 4.973717 6.907300 2.506103 5.190311 36 H 4.819695 3.961440 5.432224 3.116247 5.134223 37 H 3.893071 4.681889 7.064354 3.834960 5.915761 38 H 5.159824 4.537320 6.322838 0.973340 2.547310 39 H 6.417866 4.489265 4.494917 2.347516 3.911823 40 H 6.950547 2.580396 2.608045 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426276 42 H 5.674329 2.965051 5.834140 4.872588 2.128720 43 H 2.451874 6.814859 11.087157 6.080707 6.626983 44 H 7.964952 5.994902 6.593049 4.683886 3.127289 45 H 4.425599 8.703537 12.638372 6.989421 8.069817 46 H 4.903148 7.428988 10.097016 3.919952 6.111192 47 H 6.776312 10.866636 14.499148 8.468292 9.795880 48 H 7.116028 9.895838 12.363541 6.198576 8.278492 6 7 8 9 10 6 N 0.000000 7 N 5.223197 0.000000 8 N 7.046915 2.253966 0.000000 9 N 7.614296 10.952175 13.042234 0.000000 10 C 3.211701 2.970009 4.411937 10.371285 0.000000 11 C 2.487817 4.469241 5.834306 10.045477 1.555651 12 C 3.587107 2.427380 3.601532 10.452243 1.547717 13 C 4.647112 3.294489 4.151130 11.795438 1.531810 14 C 2.991782 5.402364 6.896307 10.060885 2.546498 15 C 1.296017 4.945619 6.474978 8.868799 2.534198 16 C 5.513729 4.081592 4.241377 12.908619 2.561756 17 C 5.450166 3.621610 4.528102 12.159090 2.551089 18 C 1.380554 6.096118 7.849047 6.862727 4.403860 19 C 6.839334 4.972239 4.701317 14.199097 3.854723 20 C 6.787394 4.590341 4.962814 13.509896 3.842218 21 C 6.097998 2.198852 1.322498 12.508945 3.526194 22 C 2.315602 6.491705 7.944698 7.762482 4.759490 23 C 7.360845 5.159134 5.023239 14.444963 4.320940 24 C 2.460231 6.870941 8.786191 5.387842 5.524902 25 C 6.530371 1.322040 1.355434 12.104103 4.072653 26 C 3.739464 8.069659 9.897529 4.831486 6.813951 27 C 2.841047 6.692170 8.788890 4.832756 5.585308 28 C 4.877472 8.960718 10.877332 3.508941 7.919122 29 C 4.225331 7.738541 9.875814 3.509230 6.886053 30 C 5.070406 8.811842 10.866631 2.596025 7.949315 31 C 6.474459 9.970742 12.051234 1.157967 9.279313 32 H 3.328554 4.934364 5.913738 10.940665 2.140959 33 H 3.029892 2.720542 4.205145 9.479755 2.159223 34 H 3.991324 3.302339 3.914612 11.058567 2.200556 35 H 2.749361 5.335502 7.093312 9.268035 2.809229 36 H 4.031441 5.490575 6.787801 11.022009 2.768252 37 H 3.215803 6.408758 7.849080 10.085469 3.494241 38 H 3.796402 2.055595 4.153758 9.735435 1.936663 39 H 5.212444 3.579650 4.910907 11.445210 2.724058 40 H 7.582245 5.775340 5.182105 15.049410 4.715371 41 H 7.523894 5.205754 5.608551 13.909862 4.717778 42 H 6.396914 3.226252 2.154750 13.064554 3.916322 43 H 3.358377 7.322055 8.671764 7.725765 5.769968 44 H 7.264263 2.101882 2.150719 12.353621 4.910879 45 H 4.092154 8.462354 10.132179 5.636001 7.099752 46 H 2.468008 5.925719 8.084762 5.652461 4.800870 47 H 5.842483 9.918388 11.772780 3.488052 8.900787 48 H 4.860692 7.885669 10.086111 3.488010 7.219959 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061492 0.000000 15 C 1.507429 2.887594 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845135 4.493053 17 C 3.547193 3.661643 1.395470 3.582555 4.888084 18 C 3.670709 4.420310 5.879355 4.269422 2.216284 19 C 4.441563 4.372762 2.449539 4.858508 5.828228 20 C 4.721717 4.817101 2.436700 4.643158 6.143973 21 C 4.797850 2.528162 3.431146 6.003464 5.391942 22 C 3.914168 4.502755 6.160768 4.777115 2.434822 23 C 5.056455 5.074944 2.789130 5.164624 6.511820 24 C 4.939293 5.566476 7.018200 5.311194 3.584966 25 C 5.598210 3.473441 4.010617 6.515594 6.179346 26 C 6.158885 6.712938 8.315887 6.568131 4.720250 27 C 5.223232 5.816030 7.022129 5.362538 4.126425 28 C 7.353564 7.851409 9.420745 7.641878 5.971156 29 C 6.586501 7.097304 8.296126 6.629294 5.512091 30 C 7.536131 8.018039 9.411327 7.667404 6.300801 31 C 8.920028 9.355702 10.719815 8.979342 7.721008 32 H 1.095088 2.808354 2.641729 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187519 2.640851 34 H 2.721354 1.089914 2.897965 4.203898 3.029671 35 H 2.159930 4.169747 3.512971 1.090458 2.735951 36 H 2.170102 4.239929 2.692723 1.092365 3.443323 37 H 2.162385 4.697359 4.010990 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764319 3.749637 39 H 3.732504 3.917613 2.133168 3.573576 4.907366 40 H 5.160208 5.044359 3.426038 5.651298 6.478713 41 H 5.602443 5.736752 3.423540 5.338565 6.998339 42 H 4.941579 2.861129 3.751506 6.230572 5.525934 43 H 4.949067 5.360537 7.157292 5.826005 3.494441 44 H 6.457823 4.456508 4.797956 7.242705 7.037474 45 H 6.334215 6.884762 8.582909 6.862430 4.839419 46 H 4.577730 5.205525 6.170070 4.620220 3.725586 47 H 8.291222 8.760359 10.408988 8.610901 6.866589 48 H 7.057967 7.533642 8.547081 6.969741 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632386 6.767394 0.000000 19 C 1.383851 2.789462 7.989858 0.000000 20 C 2.755944 1.392056 8.106614 2.427897 0.000000 21 C 3.400273 4.187309 6.864855 4.128041 4.807184 22 C 6.649514 7.246372 1.368321 8.004902 8.520177 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908616 7.745533 1.475053 9.256210 9.116749 25 C 4.532538 4.156460 7.381285 5.129664 4.788948 26 C 9.123752 9.106424 2.508174 10.485426 10.473453 27 C 8.096019 7.515078 2.483990 9.392788 8.887790 28 C 10.319315 10.100455 3.778964 11.672529 11.479007 29 C 9.419311 8.686435 3.763418 10.697801 10.046578 30 C 10.451198 9.912554 4.266726 11.768522 11.285613 31 C 11.805129 11.138223 5.704768 13.107070 12.500013 32 H 2.765450 3.843345 4.315226 3.984442 4.807859 33 H 4.122917 4.471169 3.654307 5.449174 5.722865 34 H 2.942334 4.211025 4.673905 4.230575 5.211024 35 H 4.556173 3.776754 4.068852 5.573207 4.937110 36 H 3.387607 2.956002 5.334732 4.162768 3.802223 37 H 4.577963 4.587846 4.291168 5.535420 5.539269 38 H 3.963751 2.855141 4.915690 5.014316 4.169085 39 H 3.354686 1.083650 6.547192 3.873072 2.148703 40 H 2.153642 3.872079 8.654276 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400267 1.083194 42 H 3.333101 4.694760 7.089081 3.995688 5.206070 43 H 7.564732 8.281338 2.213397 8.911502 9.543474 44 H 5.406870 4.676017 8.122753 5.876323 5.191867 45 H 9.247610 9.498335 2.735499 10.612418 10.840046 46 H 7.326549 6.549350 2.672384 8.578559 7.911234 47 H 11.255774 11.134142 4.655524 12.617840 12.511320 48 H 9.758301 8.770109 4.633547 10.981259 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757426 8.824174 0.000000 24 C 7.927854 2.536964 9.767617 0.000000 25 C 2.091005 7.699712 5.218978 8.157891 0.000000 26 C 9.012354 3.023582 11.071414 1.401236 9.323943 27 C 8.091248 3.766458 9.712854 1.400757 7.972785 28 C 10.087381 4.405309 12.173987 2.421842 10.196561 29 C 9.271132 4.947945 10.947643 2.421762 8.972984 30 C 10.203522 5.203662 12.117464 2.791817 10.036397 31 C 11.465252 6.617544 13.394554 4.229875 11.154517 32 H 4.770392 4.231078 4.835989 5.697105 5.925029 33 H 3.246457 3.814696 6.102482 4.684867 3.888326 34 H 2.643255 4.438595 5.189353 5.964068 4.134464 35 H 6.320719 4.867865 5.699462 4.860008 6.509972 36 H 5.985849 5.798781 4.305973 6.373705 6.460859 37 H 6.875735 4.679294 5.931986 5.331560 7.535596 38 H 3.771416 5.620956 5.059966 5.619227 3.252219 39 H 4.683144 7.216734 3.372613 7.354134 4.242480 40 H 4.579180 8.521085 2.162894 9.984512 5.827206 41 H 5.644798 9.388125 2.141289 9.781834 5.304577 42 H 1.081180 6.856183 4.882329 8.266380 3.151920 43 H 7.552466 1.079888 9.794428 2.941802 8.485333 44 H 3.135258 8.549849 5.752522 8.770797 1.080467 45 H 9.158598 2.728239 11.316551 2.161788 9.692217 46 H 7.444916 4.029833 8.801538 2.146367 7.210068 47 H 10.962608 5.069666 13.168890 3.406335 11.134039 48 H 9.599350 5.890124 11.099444 3.406529 9.075775 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805971 6.151119 8.075780 7.530096 8.391203 33 H 5.786704 4.960612 6.884719 6.204494 7.063364 34 H 6.995800 6.429890 8.227345 7.750809 8.559046 35 H 6.180072 4.658351 7.120023 5.841437 6.973976 36 H 7.649621 6.346223 8.706512 7.581296 8.675812 37 H 6.462049 5.534755 7.555408 6.775317 7.690966 38 H 6.958638 5.260753 7.820188 6.349939 7.554592 39 H 8.744980 6.944586 9.631079 8.024005 9.310157 40 H 11.155492 10.227864 12.390980 11.559706 12.575282 41 H 11.163010 9.422684 12.094974 10.502532 11.794166 42 H 9.281080 8.591448 10.435892 9.826153 10.682556 43 H 2.917289 4.303893 4.247987 5.302271 5.277666 44 H 9.943486 8.441661 10.715204 9.332736 10.435017 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388655 3.331491 0.000000 34 H 9.937528 2.564121 1.782712 0.000000 35 H 8.222570 3.061683 4.264259 4.697649 0.000000 36 H 9.960144 2.503631 4.746085 4.523812 1.777639 37 H 9.003578 2.488677 4.907936 4.832002 1.774801 38 H 8.734624 4.038609 2.564730 3.506023 3.447965 39 H 10.467112 4.296936 4.513389 4.671074 3.444036 40 H 13.940320 4.520138 6.127557 4.696907 6.459993 41 H 12.944525 5.781677 6.577702 6.218661 5.487916 42 H 11.991075 4.678804 3.637619 2.535338 6.706586 43 H 6.619895 5.167464 4.629976 5.200453 5.930445 44 H 11.464886 6.865112 4.777785 5.186223 7.124157 45 H 4.587564 6.826786 5.993657 7.001259 6.635622 46 H 4.601497 5.589860 4.455197 5.928989 3.817766 47 H 2.673790 8.951757 7.780653 9.068278 8.134820 48 H 2.673132 8.066157 6.689088 8.290239 6.070001 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960497 4.799586 0.000000 39 H 3.088034 4.628123 2.393980 0.000000 40 H 4.983764 6.205704 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728976 2.502537 4.297242 42 H 6.207365 6.992185 4.582393 5.347793 4.209571 43 H 6.843337 5.656710 6.599142 8.271691 9.361409 44 H 7.147113 8.296637 3.769568 4.604000 6.602420 45 H 7.949945 6.661642 7.480040 9.249023 11.194642 46 H 5.529158 4.944778 4.338106 5.922139 9.465287 47 H 9.687168 8.461098 8.855016 10.690910 13.299181 48 H 7.836261 7.198990 6.441383 8.002398 11.899752 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.430338 7.506896 0.000000 44 H 5.508108 4.168238 9.338767 0.000000 45 H 11.601076 9.305419 2.268930 10.391060 0.000000 46 H 8.400480 8.012534 4.772796 7.647447 4.294946 47 H 13.148253 11.264331 4.704707 11.663116 2.461868 48 H 10.447029 10.245069 6.322046 9.320854 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9878767758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000737 -0.000003855 -0.000001969 2 9 0.000000381 -0.000002397 -0.000000286 3 9 -0.000000234 0.000001257 0.000000190 4 8 -0.000000325 0.000001451 0.000000597 5 7 -0.000000128 -0.000001113 0.000002898 6 7 0.000000050 -0.000000698 -0.000001421 7 7 -0.000000023 0.000000512 0.000004065 8 7 0.000000284 -0.000000797 0.000005555 9 7 -0.000000422 0.000002768 -0.000000565 10 6 0.000000024 -0.000000051 0.000000175 11 6 0.000000163 -0.000000347 -0.000001561 12 6 0.000000142 -0.000001363 0.000001359 13 6 -0.000000099 0.000000316 0.000000205 14 6 0.000000030 0.000001030 -0.000002753 15 6 0.000000292 -0.000000456 -0.000001760 16 6 0.000000264 -0.000000872 -0.000000106 17 6 -0.000000370 0.000001934 0.000000437 18 6 0.000000391 -0.000001353 -0.000001516 19 6 -0.000000025 -0.000000607 -0.000000187 20 6 -0.000000334 0.000002250 0.000000449 21 6 -0.000000082 -0.000002136 0.000003535 22 6 0.000000421 -0.000002184 -0.000001709 23 6 -0.000000124 0.000000973 0.000000363 24 6 0.000000115 -0.000000370 -0.000001348 25 6 -0.000000702 -0.000000512 0.000004687 26 6 0.000000322 -0.000001080 -0.000001703 27 6 -0.000000129 0.000001336 -0.000000883 28 6 0.000000112 -0.000000274 -0.000001608 29 6 -0.000000218 0.000002062 -0.000000543 30 6 -0.000000057 0.000001306 -0.000000948 31 6 -0.000000385 0.000002028 -0.000000728 32 1 0.000000370 -0.000001463 -0.000002020 33 1 0.000000090 -0.000001418 0.000001590 34 1 0.000000301 -0.000002589 0.000000942 35 1 -0.000000168 0.000002012 -0.000002397 36 1 -0.000000087 0.000001493 -0.000002794 37 1 0.000000149 0.000000661 -0.000004071 38 1 -0.000000348 0.000001561 0.000001808 39 1 -0.000000471 0.000002907 0.000000671 40 1 0.000000302 -0.000001611 -0.000000238 41 1 -0.000000584 0.000003472 0.000000701 42 1 0.000000270 -0.000003141 0.000003257 43 1 0.000000702 -0.000003643 -0.000001868 44 1 -0.000000537 0.000001062 0.000006097 45 1 0.000000498 -0.000002357 -0.000002079 46 1 -0.000000272 0.000001910 -0.000000584 47 1 0.000000241 -0.000000953 -0.000001728 48 1 -0.000000525 0.000003336 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000107 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 26 DE= -3.77D-11 DEPred=-1.25D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00094 0.00284 0.00434 0.00496 0.00526 Eigenvalues --- 0.00791 0.00935 0.01257 0.01427 0.01490 Eigenvalues --- 0.01544 0.01804 0.01914 0.02083 0.02103 Eigenvalues --- 0.02148 0.02152 0.02183 0.02187 0.02191 Eigenvalues --- 0.02200 0.02204 0.02209 0.02220 0.02237 Eigenvalues --- 0.02260 0.02273 0.02282 0.02308 0.02410 Eigenvalues --- 0.02493 0.02504 0.02593 0.02816 0.04029 Eigenvalues --- 0.04869 0.05117 0.05255 0.05640 0.05649 Eigenvalues --- 0.05719 0.05822 0.06665 0.06838 0.07068 Eigenvalues --- 0.07791 0.08366 0.08436 0.09245 0.12446 Eigenvalues --- 0.14536 0.14916 0.15884 0.15950 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16026 0.16079 0.16150 0.16440 0.17259 Eigenvalues --- 0.17446 0.19279 0.20343 0.21038 0.22003 Eigenvalues --- 0.22497 0.22734 0.23470 0.23977 0.24106 Eigenvalues --- 0.24344 0.24514 0.24900 0.24979 0.25029 Eigenvalues --- 0.25258 0.25570 0.25978 0.26729 0.27514 Eigenvalues --- 0.28208 0.28926 0.29490 0.30626 0.31459 Eigenvalues --- 0.32634 0.33299 0.33849 0.34096 0.34559 Eigenvalues --- 0.34562 0.34586 0.34688 0.34935 0.35166 Eigenvalues --- 0.35467 0.35491 0.35518 0.35591 0.35646 Eigenvalues --- 0.35665 0.35720 0.35927 0.36113 0.36312 Eigenvalues --- 0.37094 0.39768 0.40345 0.41956 0.42648 Eigenvalues --- 0.43077 0.43362 0.44446 0.45869 0.46130 Eigenvalues --- 0.46724 0.46901 0.47263 0.47496 0.47642 Eigenvalues --- 0.48050 0.49328 0.49567 0.50721 0.52549 Eigenvalues --- 0.53119 0.53418 0.54816 0.56814 0.61061 Eigenvalues --- 0.64761 0.66344 1.30307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.96871335D-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: 0.27647 0.72353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 -0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92914 -0.00000 -0.00000 0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 A41 2.15999 -0.00000 -0.00000 0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 -0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 -0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00000 0.00000 -0.00000 2.09123 A54 1.92533 0.00000 -0.00000 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0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.334158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554419 2.612622 2 9 0 -3.554101 -0.918723 1.742617 3 9 0 -6.940550 -0.985285 -1.485627 4 8 0 -0.784115 0.303288 -1.225342 5 7 0 -2.199453 2.004273 0.782219 6 7 0 1.568145 -1.038739 0.239122 7 7 0 -1.991277 2.741555 -0.328113 8 7 0 -3.824332 3.467300 0.764391 9 7 0 8.693685 0.786835 -1.728481 10 6 0 -1.506138 -0.181093 -0.119028 11 6 0 -0.868134 -1.540067 0.288639 12 6 0 -1.384149 0.833185 1.043635 13 6 0 -2.976525 -0.398005 -0.489638 14 6 0 -0.782428 -2.491891 -0.907133 15 6 0 0.497500 -1.352358 0.898683 16 6 0 -3.934369 -0.761356 0.455061 17 6 0 -3.421660 -0.240932 -1.802848 18 6 0 2.667396 -0.934177 1.067762 19 6 0 -5.270293 -0.964672 0.156706 20 6 0 -4.753947 -0.436123 -2.156020 21 6 0 -3.301346 2.439541 1.411846 22 6 0 2.413734 -1.176042 2.390433 23 6 0 -5.653383 -0.794683 -1.165156 24 6 0 3.971993 -0.574262 0.481016 25 6 0 -2.989381 3.607821 -0.294056 26 6 0 5.156447 -0.667371 1.223889 27 6 0 4.031423 -0.129715 -0.845998 28 6 0 6.373274 -0.316161 0.661447 29 6 0 5.243932 0.222494 -1.419585 30 6 0 6.418291 0.131061 -0.664579 31 6 0 7.678706 0.494319 -1.253993 32 1 0 -1.521199 -1.971802 1.054360 33 1 0 -0.339191 1.142131 1.125784 34 1 0 -1.713603 0.407261 1.991243 35 1 0 -0.121856 -2.073046 -1.666944 36 1 0 -1.771680 -2.650012 -1.342609 37 1 0 -0.383985 -3.456968 -0.587145 38 1 0 -1.023636 1.239201 -1.344026 39 1 0 -2.696368 0.033088 -2.559923 40 1 0 -5.980226 -1.242311 0.925517 41 1 0 -5.096641 -0.315187 -3.176434 42 1 0 -3.668916 1.986847 2.322292 43 1 0 3.092686 -1.145374 3.229624 44 1 0 -3.111372 4.364551 -1.055559 45 1 0 5.134157 -1.028256 2.246403 46 1 0 3.113967 -0.062308 -1.418612 47 1 0 7.288017 -0.391364 1.238411 48 1 0 5.287267 0.568766 -2.446096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533281 4.239683 6.295226 0.000000 5 N 4.974419 3.361746 6.046369 2.987780 0.000000 6 N 2.561299 5.339692 8.681907 3.078769 4.873364 7 N 5.886139 4.486421 6.302736 2.864857 1.348984 8 N 7.043156 4.501905 5.882084 4.817980 2.186549 9 N 9.345889 12.843898 15.736223 9.503455 11.244831 10 C 3.802860 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116816 6.350594 2.386870 3.818164 12 C 3.569220 2.875143 6.370054 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953724 4.144659 6.366081 2.813234 5.007730 15 C 1.744948 4.161218 7.819480 2.982478 4.307445 16 C 5.222682 1.351728 3.585183 3.725765 3.281107 17 C 6.218366 3.612100 3.610718 2.754330 3.635561 18 C 2.535282 6.258010 9.941581 4.324647 5.692297 19 C 6.533476 2.337207 2.342529 4.862466 4.316938 20 C 7.371676 4.107542 2.352072 4.143966 4.595021 21 C 5.818026 3.383966 5.776555 4.225493 1.341662 22 C 1.715563 6.008405 10.127332 5.048612 5.829430 23 C 7.477913 3.588525 1.340086 4.991887 4.853457 24 C 3.981456 7.638873 11.095955 5.128578 6.695246 25 C 7.008541 4.995652 6.174804 4.080494 2.086557 26 C 4.699586 8.729600 12.400802 6.498553 7.838497 27 C 4.972449 8.053797 11.023853 4.849825 6.784454 28 C 6.074762 10.004238 13.502428 7.427779 8.882041 29 C 6.290033 9.418454 12.244374 6.031716 7.964085 30 C 6.756560 10.312383 13.430525 7.226256 8.936871 31 C 8.190391 11.711205 14.695766 8.465026 10.198243 32 H 2.790079 2.390682 6.065815 3.303992 4.042679 33 H 3.268002 3.868236 7.411026 2.535627 2.078918 34 H 3.213947 2.281991 6.430302 3.349802 2.061125 35 H 4.399198 4.973718 6.907292 2.506104 5.190311 36 H 4.819696 3.961440 5.432218 3.116250 5.134223 37 H 3.893074 4.681893 7.064350 3.834961 5.915762 38 H 5.159822 4.537318 6.322836 0.973340 2.547312 39 H 6.417863 4.489265 4.494917 2.347515 3.911828 40 H 6.950551 2.580395 2.608045 5.832207 4.985487 41 H 8.324261 5.190448 2.589954 4.773590 5.426281 42 H 5.674325 2.965053 5.834158 4.872592 2.128720 43 H 2.451874 6.814861 11.087157 6.080701 6.626976 44 H 7.964948 5.994896 6.593050 4.683889 3.127289 45 H 4.425599 8.703541 12.638372 6.989418 8.069815 46 H 4.903149 7.428994 10.097015 3.919956 6.111207 47 H 6.776312 10.866640 14.499147 8.468290 9.795881 48 H 7.116028 9.895844 12.363538 6.198580 8.278506 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046922 2.253966 0.000000 9 N 7.614296 10.952186 13.042241 0.000000 10 C 3.211704 2.970008 4.411942 10.371288 0.000000 11 C 2.487818 4.469241 5.834310 10.045478 1.555651 12 C 3.587113 2.427380 3.601532 10.452249 1.547717 13 C 4.647113 3.294487 4.151139 11.795439 1.531810 14 C 2.991780 5.402364 6.896313 10.060884 2.546498 15 C 1.296017 4.945620 6.474980 8.868799 2.534198 16 C 5.513732 4.081587 4.241382 12.908622 2.561756 17 C 5.450165 3.621611 4.528117 12.159088 2.551089 18 C 1.380554 6.096122 7.849049 6.862727 4.403861 19 C 6.839336 4.972235 4.701326 14.199098 3.854723 20 C 6.787393 4.590341 4.962832 13.509893 3.842218 21 C 6.098005 2.198852 1.322498 12.508952 3.526198 22 C 2.315602 6.491701 7.944690 7.762482 4.759487 23 C 7.360845 5.159132 5.023254 14.444961 4.320940 24 C 2.460231 6.870947 8.786194 5.387842 5.524903 25 C 6.530379 1.322040 1.355434 12.104114 4.072654 26 C 3.739464 8.069662 9.897527 4.831486 6.813951 27 C 2.841047 6.692183 8.788900 4.832756 5.585311 28 C 4.877472 8.960723 10.877332 3.508941 7.919123 29 C 4.225331 7.738554 9.875826 3.509230 6.886056 30 C 5.070406 8.811851 10.866636 2.596025 7.949317 31 C 6.474459 9.970752 12.051240 1.157967 9.279315 32 H 3.328554 4.934362 5.913741 10.940665 2.140959 33 H 3.029900 2.720544 4.205143 9.479763 2.159223 34 H 3.991330 3.302339 3.914612 11.058574 2.200556 35 H 2.749360 5.335502 7.093317 9.268035 2.809228 36 H 4.031440 5.490575 6.787808 11.022009 2.768252 37 H 3.215799 6.408758 7.849085 10.085465 3.494241 38 H 3.796407 2.055596 4.153763 9.735439 1.936663 39 H 5.212441 3.579654 4.910924 11.445206 2.724057 40 H 7.582248 5.775335 5.182111 15.049412 4.715371 41 H 7.523891 5.205756 5.608572 13.909857 4.717778 42 H 6.396920 3.226252 2.154750 13.064559 3.916327 43 H 3.358377 7.322048 8.671751 7.725765 5.769964 44 H 7.264270 2.101882 2.150719 12.353632 4.910880 45 H 4.092154 8.462353 10.132172 5.636001 7.099751 46 H 2.468008 5.925736 8.084778 5.652461 4.800875 47 H 5.842483 9.918390 11.772777 3.488052 8.900787 48 H 4.860692 7.885687 10.086127 3.488010 7.219963 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061490 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167947 3.064735 1.393537 3.845134 4.493055 17 C 3.547191 3.661645 1.395470 3.582550 4.888082 18 C 3.670709 4.420313 5.879356 4.269423 2.216284 19 C 4.441564 4.372762 2.449539 4.858506 5.828230 20 C 4.721715 4.817102 2.436700 4.643152 6.143971 21 C 4.797853 2.528162 3.431154 6.003468 5.391944 22 C 3.914168 4.502752 6.160767 4.777118 2.434822 23 C 5.056454 5.074945 2.789130 5.164620 6.511819 24 C 4.939293 5.566480 7.018201 5.311194 3.584966 25 C 5.598211 3.473441 4.010619 6.515596 6.179347 26 C 6.158885 6.712940 8.315887 6.568133 4.720250 27 C 5.223232 5.816039 7.022130 5.362535 4.126425 28 C 7.353564 7.851412 9.420745 7.641879 5.971156 29 C 6.586500 7.097313 8.296127 6.629292 5.512091 30 C 7.536131 8.018045 9.411328 7.667403 6.300801 31 C 8.920029 9.355708 10.719815 8.979341 7.721008 32 H 1.095088 2.808353 2.641730 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187520 2.640852 34 H 2.721353 1.089914 2.897965 4.203897 3.029673 35 H 2.159930 4.169748 3.512968 1.090458 2.735952 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697359 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687787 3.764320 3.749637 39 H 3.732501 3.917615 2.133168 3.573570 4.907363 40 H 5.160209 5.044358 3.426038 5.651297 6.478715 41 H 5.602441 5.736754 3.423540 5.338559 6.998337 42 H 4.941583 2.861129 3.751517 6.230577 5.525936 43 H 4.949067 5.360531 7.157290 5.826008 3.494441 44 H 6.457824 4.456508 4.797957 7.242707 7.037475 45 H 6.334215 6.884760 8.582908 6.862434 4.839420 46 H 4.577729 5.205537 6.170072 4.620215 3.725586 47 H 8.291223 8.760361 10.408988 8.610904 6.866590 48 H 7.057967 7.533653 8.547083 6.969736 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400278 4.187322 6.864856 4.128049 4.807199 22 C 6.649515 7.246369 1.368321 8.004904 8.520174 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908618 7.745531 1.475053 9.256211 9.116746 25 C 4.532536 4.156467 7.381288 5.129662 4.788955 26 C 9.123754 9.106421 2.508174 10.485427 10.473451 27 C 8.096022 7.515077 2.483990 9.392789 8.887787 28 C 10.319317 10.100452 3.778964 11.672531 11.479004 29 C 9.419314 8.686434 3.763418 10.697802 10.046576 30 C 10.451200 9.912551 4.266726 11.768523 11.285610 31 C 11.805131 11.138221 5.704768 13.107071 12.500009 32 H 2.765453 3.843344 4.315226 3.984444 4.807858 33 H 4.122917 4.471170 3.654310 5.449174 5.722866 34 H 2.942333 4.211026 4.673909 4.230576 5.211025 35 H 4.556171 3.776747 4.068853 5.573203 4.937101 36 H 3.387604 2.955997 5.334733 4.162764 3.802217 37 H 4.577964 4.587842 4.291168 5.535419 5.539263 38 H 3.963749 2.855141 4.915690 5.014314 4.169084 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333112 4.694775 7.089081 3.995702 5.206088 43 H 7.564732 8.281334 2.213397 8.911503 9.543471 44 H 5.406868 4.676023 8.122756 5.876321 5.191873 45 H 9.247611 9.498332 2.735499 10.612420 10.840044 46 H 7.326552 6.549349 2.672384 8.578561 7.911231 47 H 11.255776 11.134140 4.655524 12.617841 12.511317 48 H 9.758304 8.770107 4.633547 10.981260 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757438 8.824173 0.000000 24 C 7.927857 2.536964 9.767617 0.000000 25 C 2.091005 7.699706 5.218981 8.157897 0.000000 26 C 9.012353 3.023582 11.071413 1.401236 9.323944 27 C 8.091257 3.766458 9.712853 1.400757 7.972798 28 C 10.087382 4.405309 12.173986 2.421842 10.196564 29 C 9.271142 4.947945 10.947642 2.421762 8.972998 30 C 10.203528 5.203662 12.117463 2.791817 10.036406 31 C 11.465258 6.617544 13.394552 4.229875 11.154527 32 H 4.770394 4.231079 4.835990 5.697105 5.925029 33 H 3.246455 3.814690 6.102483 4.684873 3.888326 34 H 2.643254 4.438593 5.189354 5.964073 4.134463 35 H 6.320723 4.867868 5.699456 4.860009 6.509974 36 H 5.985854 5.798783 4.305967 6.373706 6.460861 37 H 6.875739 4.679298 5.931983 5.331558 7.535598 38 H 3.771420 5.620952 5.059964 5.619229 3.252222 39 H 4.683157 7.216728 3.372613 7.354130 4.242490 40 H 4.579186 8.521087 2.162894 9.984514 5.827202 41 H 5.644814 9.388121 2.141289 9.781830 5.304586 42 H 1.081180 6.856175 4.882346 8.266382 3.151920 43 H 7.552455 1.079888 9.794427 2.941802 8.485324 44 H 3.135258 8.549844 5.752524 8.770803 1.080467 45 H 9.158593 2.728239 11.316550 2.161788 9.692214 46 H 7.444931 4.029833 8.801537 2.146367 7.210085 47 H 10.962605 5.069666 13.168889 3.406335 11.134040 48 H 9.599364 5.890124 11.099442 3.406529 9.075793 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805971 6.151119 8.075781 7.530095 8.391203 33 H 5.786706 4.960623 6.884723 6.204506 7.063372 34 H 6.995803 6.429899 8.227349 7.750818 8.559052 35 H 6.180075 4.658349 7.120025 5.841436 6.973977 36 H 7.649623 6.346221 8.706513 7.581294 8.675812 37 H 6.462050 5.534749 7.555408 6.775311 7.690963 38 H 6.958638 5.260759 7.820189 6.349946 7.554595 39 H 8.744975 6.944582 9.631075 8.024002 9.310153 40 H 11.155495 10.227866 12.390982 11.559709 12.575284 41 H 11.163006 9.422680 12.094969 10.502527 11.794161 42 H 9.281078 8.591456 10.435891 9.826161 10.682560 43 H 2.917289 4.303892 4.247987 5.302270 5.277666 44 H 9.943488 8.441674 10.715207 9.332751 10.435027 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388663 3.331490 0.000000 34 H 9.937535 2.564119 1.782712 0.000000 35 H 8.222571 3.061683 4.264261 4.697649 0.000000 36 H 9.960144 2.503631 4.746086 4.523810 1.777639 37 H 9.003574 2.488677 4.907937 4.832001 1.774801 38 H 8.734628 4.038609 2.564732 3.506023 3.447965 39 H 10.467108 4.296934 4.513391 4.671076 3.444027 40 H 13.940322 4.520141 6.127556 4.696906 6.459989 41 H 12.944520 5.781676 6.577704 6.218663 5.487906 42 H 11.991080 4.678807 3.637616 2.535337 6.706591 43 H 6.619895 5.167465 4.629968 5.200449 5.930450 44 H 11.464897 6.865113 4.777785 5.186223 7.124159 45 H 4.587564 6.826786 5.993655 7.001259 6.635627 46 H 4.601497 5.589859 4.455213 5.929000 3.817760 47 H 2.673790 8.951757 7.780655 9.068281 8.134824 48 H 2.673132 8.066157 6.689103 8.290249 6.069997 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799587 0.000000 39 H 3.088030 4.628117 2.393981 0.000000 40 H 4.983761 6.205704 5.989700 4.955669 0.000000 41 H 4.457543 6.227708 4.728976 2.502537 4.297242 42 H 6.207371 6.992190 4.582397 5.347807 4.209583 43 H 6.843340 5.656716 6.599135 8.271685 9.361411 44 H 7.147116 8.296639 3.769571 4.604010 6.602415 45 H 7.949949 6.661646 7.480038 9.249019 11.194644 46 H 5.529154 4.944768 4.338116 5.922136 9.465289 47 H 9.687170 8.461099 8.855016 10.690905 13.299183 48 H 7.836258 7.198981 6.441392 8.002395 11.899754 41 42 43 44 45 41 H 0.000000 42 H 6.129743 0.000000 43 H 10.430334 7.506885 0.000000 44 H 5.508117 4.168238 9.338758 0.000000 45 H 11.601072 9.305412 2.268930 10.391057 0.000000 46 H 8.400475 8.012547 4.772796 7.647466 4.294946 47 H 13.148248 11.264327 4.704707 11.663117 2.461868 48 H 10.447024 10.245081 6.322046 9.320874 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617849 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874976358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3199 648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2277 86. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000618 -0.000003264 -0.000001934 2 9 0.000000421 -0.000002452 -0.000000297 3 9 -0.000000224 0.000001285 0.000000238 4 8 -0.000000270 0.000001392 0.000000614 5 7 0.000000014 -0.000001118 0.000003081 6 7 0.000000011 -0.000000162 -0.000001439 7 7 -0.000000169 0.000000352 0.000003868 8 7 -0.000000102 -0.000001308 0.000005100 9 7 -0.000000354 0.000002775 -0.000000601 10 6 0.000000002 -0.000000032 0.000000192 11 6 0.000000156 -0.000000420 -0.000001585 12 6 0.000000145 -0.000001420 0.000001400 13 6 -0.000000064 0.000000338 0.000000175 14 6 0.000000005 0.000001033 -0.000002790 15 6 0.000000333 -0.000001010 -0.000001706 16 6 0.000000138 -0.000000877 -0.000000102 17 6 -0.000000351 0.000001929 0.000000449 18 6 0.000000245 -0.000001150 -0.000001544 19 6 0.000000048 -0.000000626 -0.000000111 20 6 -0.000000375 0.000002279 0.000000491 21 6 -0.000000016 -0.000002008 0.000003658 22 6 0.000000546 -0.000002780 -0.000001725 23 6 -0.000000140 0.000000970 0.000000248 24 6 0.000000112 -0.000000321 -0.000001349 25 6 -0.000000397 0.000000048 0.000005064 26 6 0.000000410 -0.000001132 -0.000001664 27 6 -0.000000123 0.000001375 -0.000000938 28 6 0.000000158 -0.000000280 -0.000001736 29 6 -0.000000066 0.000002120 -0.000000465 30 6 0.000000028 0.000001334 -0.000001037 31 6 -0.000000688 0.000001980 -0.000000563 32 1 0.000000354 -0.000001437 -0.000002019 33 1 0.000000122 -0.000001423 0.000001570 34 1 0.000000343 -0.000002574 0.000000936 35 1 -0.000000161 0.000002008 -0.000002404 36 1 -0.000000050 0.000001489 -0.000002789 37 1 0.000000150 0.000000669 -0.000004055 38 1 -0.000000353 0.000001559 0.000001821 39 1 -0.000000482 0.000002919 0.000000678 40 1 0.000000285 -0.000001616 -0.000000254 41 1 -0.000000591 0.000003495 0.000000698 42 1 0.000000285 -0.000003140 0.000003222 43 1 0.000000720 -0.000003757 -0.000001877 44 1 -0.000000535 0.000001037 0.000006060 45 1 0.000000493 -0.000002402 -0.000002106 46 1 -0.000000292 0.000001953 -0.000000559 47 1 0.000000213 -0.000001001 -0.000001746 48 1 -0.000000555 0.000003372 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000062 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 27 DE= 3.68D-11 DEPred=-2.33D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00224 0.00369 0.00501 0.00542 Eigenvalues --- 0.00796 0.00932 0.01242 0.01420 0.01500 Eigenvalues --- 0.01553 0.01804 0.01903 0.02083 0.02104 Eigenvalues --- 0.02147 0.02152 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02201 0.02210 0.02217 0.02237 Eigenvalues --- 0.02261 0.02273 0.02282 0.02305 0.02369 Eigenvalues --- 0.02447 0.02504 0.02524 0.02811 0.04032 Eigenvalues --- 0.04879 0.05116 0.05251 0.05641 0.05645 Eigenvalues --- 0.05720 0.05834 0.06607 0.06810 0.07110 Eigenvalues --- 0.07740 0.08351 0.08433 0.09251 0.12488 Eigenvalues --- 0.14455 0.14902 0.15894 0.15939 0.15999 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16012 Eigenvalues --- 0.16025 0.16075 0.16166 0.16460 0.17251 Eigenvalues --- 0.17351 0.19189 0.20361 0.21154 0.22009 Eigenvalues --- 0.22488 0.22736 0.23463 0.23969 0.24083 Eigenvalues --- 0.24295 0.24446 0.24883 0.24990 0.25029 Eigenvalues --- 0.25262 0.25561 0.25981 0.26734 0.27500 Eigenvalues --- 0.28272 0.29031 0.29527 0.30601 0.31475 Eigenvalues --- 0.32635 0.33228 0.33858 0.34080 0.34554 Eigenvalues --- 0.34561 0.34588 0.34681 0.34932 0.35125 Eigenvalues --- 0.35465 0.35492 0.35511 0.35594 0.35648 Eigenvalues --- 0.35663 0.35719 0.35925 0.36112 0.36309 Eigenvalues --- 0.37095 0.39632 0.40359 0.41980 0.42636 Eigenvalues --- 0.43101 0.43382 0.44391 0.45876 0.46115 Eigenvalues --- 0.46722 0.46915 0.47261 0.47498 0.47647 Eigenvalues --- 0.48046 0.49270 0.49532 0.50761 0.52566 Eigenvalues --- 0.53134 0.53395 0.54804 0.56837 0.60970 Eigenvalues --- 0.64684 0.66451 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.41963847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68962 0.31038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 -0.00000 0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.691729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554443 2.612621 2 9 0 -3.554098 -0.918735 1.742618 3 9 0 -6.940553 -0.985270 -1.485620 4 8 0 -0.784114 0.303285 -1.225339 5 7 0 -2.199449 2.004272 0.782218 6 7 0 1.568145 -1.038739 0.239124 7 7 0 -1.991261 2.741558 -0.328110 8 7 0 -3.824334 3.467293 0.764372 9 7 0 8.693679 0.786848 -1.728483 10 6 0 -1.506137 -0.181095 -0.119026 11 6 0 -0.868134 -1.540069 0.288641 12 6 0 -1.384148 0.833183 1.043638 13 6 0 -2.976525 -0.398005 -0.489636 14 6 0 -0.782429 -2.491893 -0.907132 15 6 0 0.497500 -1.352363 0.898685 16 6 0 -3.934368 -0.761360 0.455063 17 6 0 -3.421661 -0.240921 -1.802843 18 6 0 2.667397 -0.934183 1.067763 19 6 0 -5.270292 -0.964672 0.156709 20 6 0 -4.753949 -0.436108 -2.156015 21 6 0 -3.301353 2.439534 1.411831 22 6 0 2.413737 -1.176058 2.390433 23 6 0 -5.653385 -0.794673 -1.165151 24 6 0 3.971992 -0.574263 0.481016 25 6 0 -2.989371 3.607818 -0.294065 26 6 0 5.156446 -0.667355 1.223893 27 6 0 4.031422 -0.129728 -0.846002 28 6 0 6.373271 -0.316142 0.661450 29 6 0 5.243930 0.222484 -1.419589 30 6 0 6.418288 0.131067 -0.664579 31 6 0 7.678701 0.494329 -1.253994 32 1 0 -1.521200 -1.971804 1.054361 33 1 0 -0.339189 1.142128 1.125788 34 1 0 -1.713605 0.407260 1.991245 35 1 0 -0.121856 -2.073048 -1.666941 36 1 0 -1.771681 -2.650011 -1.342609 37 1 0 -0.383989 -3.456971 -0.587144 38 1 0 -1.023630 1.239200 -1.344021 39 1 0 -2.696371 0.033104 -2.559917 40 1 0 -5.980224 -1.242315 0.925520 41 1 0 -5.096646 -0.315163 -3.176427 42 1 0 -3.668932 1.986837 2.322271 43 1 0 3.092690 -1.145399 3.229623 44 1 0 -3.111355 4.364550 -1.055568 45 1 0 5.134156 -1.028229 2.246412 46 1 0 3.113968 -0.062334 -1.418618 47 1 0 7.288013 -0.391332 1.238418 48 1 0 5.287264 0.568746 -2.446103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533287 4.239683 6.295226 0.000000 5 N 4.974436 3.361758 6.046364 2.987778 0.000000 6 N 2.561299 5.339687 8.681908 3.078766 4.873360 7 N 5.886152 4.486437 6.302743 2.864856 1.348984 8 N 7.043177 4.501914 5.882058 4.817970 2.186550 9 N 9.345890 12.843893 15.736219 9.503449 11.244820 10 C 3.802867 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116811 6.350597 2.386870 3.818164 12 C 3.569235 2.875147 6.370051 2.406052 1.450692 13 C 4.988728 2.363833 4.129211 2.416554 2.827082 14 C 3.953719 4.144652 6.366085 2.813233 5.007729 15 C 1.744948 4.161214 7.819482 2.982479 4.307447 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218373 3.612100 3.610718 2.754329 3.635552 18 C 2.535282 6.258008 9.941583 4.324646 5.692297 19 C 6.533480 2.337207 2.342529 4.862466 4.316940 20 C 7.371683 4.107542 2.352072 4.143966 4.595012 21 C 5.818048 3.383973 5.776529 4.225485 1.341662 22 C 1.715563 6.008405 10.127335 5.048615 5.829438 23 C 7.477918 3.588525 1.340086 4.991887 4.853453 24 C 3.981456 7.638870 11.095956 5.128575 6.695242 25 C 7.008556 4.995666 6.174796 4.080487 2.086557 26 C 4.699586 8.729596 12.400803 6.498548 7.838486 27 C 4.972450 8.053794 11.023852 4.849823 6.784454 28 C 6.074762 10.004234 13.502427 7.427773 8.882029 29 C 6.290034 9.418451 12.244372 6.031713 7.964083 30 C 6.756560 10.312379 13.430523 7.226251 8.936863 31 C 8.190391 11.711200 14.695763 8.465020 10.198233 32 H 2.790078 2.390675 6.065818 3.303992 4.042681 33 H 3.268017 3.868239 7.411024 2.535629 2.078918 34 H 3.213966 2.281993 6.430297 3.349803 2.061126 35 H 4.399193 4.973713 6.907298 2.506104 5.190310 36 H 4.819692 3.961432 5.432223 3.116247 5.134221 37 H 3.893064 4.681883 7.064354 3.834960 5.915761 38 H 5.159829 4.537322 6.322839 0.973340 2.547308 39 H 6.417871 4.489265 4.494917 2.347515 3.911816 40 H 6.950554 2.580396 2.608045 5.832207 4.985491 41 H 8.324268 5.190448 2.589954 4.773589 5.426269 42 H 5.674351 2.965052 5.834120 4.872583 2.128720 43 H 2.451874 6.814862 11.087160 6.080705 6.626987 44 H 7.964962 5.994912 6.593048 4.683881 3.127289 45 H 4.425599 8.703537 12.638374 6.989414 8.069802 46 H 4.903150 7.428993 10.097013 3.919958 6.111214 47 H 6.776312 10.866634 14.499146 8.468283 9.795866 48 H 7.116029 9.895841 12.363535 6.198577 8.278506 6 7 8 9 10 6 N 0.000000 7 N 5.223196 0.000000 8 N 7.046917 2.253966 0.000000 9 N 7.614295 10.952163 13.042230 0.000000 10 C 3.211702 2.970010 4.411934 10.371282 0.000000 11 C 2.487817 4.469242 5.834305 10.045476 1.555651 12 C 3.587111 2.427380 3.601532 10.452244 1.547717 13 C 4.647112 3.294494 4.151126 11.795434 1.531810 14 C 2.991781 5.402365 6.896304 10.060884 2.546498 15 C 1.296017 4.945619 6.474980 8.868798 2.534199 16 C 5.513730 4.081600 4.241378 12.908617 2.561756 17 C 5.450166 3.621611 4.528089 12.159083 2.551089 18 C 1.380554 6.096116 7.849051 6.862726 4.403861 19 C 6.839335 4.972247 4.701315 14.199094 3.854723 20 C 6.787394 4.590342 4.962800 13.509889 3.842218 21 C 6.098002 2.198853 1.322498 12.508946 3.526191 22 C 2.315602 6.491703 7.944704 7.762483 4.759490 23 C 7.360845 5.159139 5.023230 14.444957 4.320940 24 C 2.460231 6.870935 8.786192 5.387841 5.524901 25 C 6.530370 1.322040 1.355434 12.104093 4.072651 26 C 3.739466 8.069642 9.897520 4.831485 6.813948 27 C 2.841045 6.692176 8.788901 4.832755 5.585310 28 C 4.877473 8.960701 10.877322 3.508940 7.919119 29 C 4.225329 7.738543 9.875823 3.509229 6.886054 30 C 5.070406 8.811833 10.866629 2.596024 7.949313 31 C 6.474458 9.970731 12.051230 1.157967 9.279310 32 H 3.328554 4.934366 5.913738 10.940664 2.140959 33 H 3.029897 2.720540 4.205146 9.479757 2.159224 34 H 3.991331 3.302339 3.914613 11.058572 2.200556 35 H 2.749360 5.335502 7.093308 9.268033 2.809228 36 H 4.031440 5.490577 6.787795 11.022008 2.768251 37 H 3.215803 6.408759 7.849077 10.085470 3.494241 38 H 3.796400 2.055594 4.153753 9.735426 1.936663 39 H 5.212444 3.579647 4.910892 11.445202 2.724058 40 H 7.582246 5.775349 5.182107 15.049407 4.715371 41 H 7.523894 5.205753 5.608533 13.909854 4.717778 42 H 6.396920 3.226252 2.154750 13.064560 3.916318 43 H 3.358377 7.322052 8.671771 7.725767 5.769968 44 H 7.264260 2.101882 2.150719 12.353606 4.910878 45 H 4.092158 8.462330 10.132162 5.636000 7.099748 46 H 2.468004 5.925739 8.084785 5.652460 4.800876 47 H 5.842484 9.918364 11.772764 3.488052 8.900782 48 H 4.860690 7.885680 10.086127 3.488009 7.219962 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887598 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845131 4.493054 17 C 3.547195 3.661641 1.395470 3.582557 4.888086 18 C 3.670709 4.420314 5.879356 4.269422 2.216284 19 C 4.441564 4.372761 2.449539 4.858505 5.828229 20 C 4.721719 4.817098 2.436700 4.643159 6.143975 21 C 4.797849 2.528162 3.431139 6.003460 5.391946 22 C 3.914168 4.502759 6.160770 4.777115 2.434822 23 C 5.056457 5.074943 2.789130 5.164623 6.511821 24 C 4.939293 5.566479 7.018199 5.311194 3.584966 25 C 5.598208 3.473441 4.010615 6.515590 6.179346 26 C 6.158887 6.712934 8.315885 6.568139 4.720252 27 C 5.223229 5.816042 7.022129 5.362530 4.126424 28 C 7.353566 7.851405 9.420742 7.641884 5.971157 29 C 6.586498 7.097313 8.296125 6.629288 5.512090 30 C 7.536131 8.018041 9.411325 7.667404 6.300801 31 C 8.920027 9.355703 10.719811 8.979341 7.721007 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721355 1.089914 2.897962 4.203899 3.029678 35 H 2.159930 4.169748 3.512970 1.090458 2.735951 36 H 2.170102 4.239928 2.692720 1.092365 3.443322 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448619 2.687790 3.764320 3.749635 39 H 3.732507 3.917610 2.133168 3.573581 4.907367 40 H 5.160207 5.044359 3.426038 5.651294 6.478714 41 H 5.602446 5.736748 3.423540 5.338569 6.998341 42 H 4.941578 2.861129 3.751496 6.230567 5.525940 43 H 4.949067 5.360540 7.157293 5.826005 3.494441 44 H 6.457822 4.456507 4.797956 7.242702 7.037473 45 H 6.334219 6.884752 8.582906 6.862444 4.839423 46 H 4.577725 5.205545 6.170071 4.620204 3.725583 47 H 8.291225 8.760351 10.408984 8.610911 6.866591 48 H 7.057964 7.533655 8.547080 6.969729 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767394 0.000000 19 C 1.383851 2.789462 7.989859 0.000000 20 C 2.755944 1.392056 8.106614 2.427897 0.000000 21 C 3.400270 4.187296 6.864861 4.128035 4.807169 22 C 6.649516 7.246373 1.368322 8.004905 8.520178 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908616 7.745531 1.475054 9.256210 9.116747 25 C 4.532541 4.156451 7.381285 5.129666 4.788938 26 C 9.123751 9.106421 2.508175 10.485426 10.473452 27 C 8.096020 7.515076 2.483990 9.392788 8.887787 28 C 10.319314 10.100450 3.778964 11.672528 11.479004 29 C 9.419311 8.686432 3.763419 10.697800 10.046574 30 C 10.451197 9.912549 4.266726 11.768520 11.285608 31 C 11.805126 11.138217 5.704768 13.107067 12.500006 32 H 2.765451 3.843349 4.315226 3.984443 4.807863 33 H 4.122917 4.471168 3.654311 5.449174 5.722863 34 H 2.942332 4.211021 4.673913 4.230572 5.211019 35 H 4.556169 3.776755 4.068851 5.573204 4.937110 36 H 3.387601 2.956004 5.334732 4.162763 3.802225 37 H 4.577959 4.587849 4.291169 5.535416 5.539271 38 H 3.963753 2.855141 4.915687 5.014318 4.169085 39 H 3.354686 1.083650 6.547191 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400267 1.083194 42 H 3.333093 4.694744 7.089091 3.995675 5.206051 43 H 7.564735 8.281338 2.213397 8.911505 9.543476 44 H 5.406876 4.676011 8.122750 5.876328 5.191860 45 H 9.247609 9.498333 2.735500 10.612419 10.840046 46 H 7.326551 6.549349 2.672384 8.578560 7.911231 47 H 11.255772 11.134138 4.655524 12.617839 12.511316 48 H 9.758301 8.770104 4.633547 10.981257 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833185 0.000000 23 C 4.757414 8.824176 0.000000 24 C 7.927859 2.536964 9.767617 0.000000 25 C 2.091005 7.699713 5.218974 8.157888 0.000000 26 C 9.012350 3.023582 11.071413 1.401236 9.323929 27 C 8.091262 3.766460 9.712852 1.400757 7.972793 28 C 10.087377 4.405309 12.173985 2.421843 10.196545 29 C 9.271144 4.947947 10.947640 2.421762 8.972989 30 C 10.203525 5.203663 12.117461 2.791817 10.036390 31 C 11.465254 6.617544 13.394549 4.229875 11.154508 32 H 4.770392 4.231078 4.835993 5.697105 5.925029 33 H 3.246459 3.814697 6.102481 4.684871 3.888326 34 H 2.643255 4.438604 5.189349 5.964076 4.134464 35 H 6.320715 4.867865 5.699461 4.860007 6.509968 36 H 5.985842 5.798781 4.305972 6.373706 6.460854 37 H 6.875732 4.679295 5.931986 5.331561 7.535593 38 H 3.771411 5.620953 5.059967 5.619222 3.252214 39 H 4.683129 7.216733 3.372613 7.354131 4.242467 40 H 4.579177 8.521088 2.162894 9.984513 5.827211 41 H 5.644780 9.388126 2.141289 9.781831 5.304564 42 H 1.081180 6.856195 4.882311 8.266389 3.151920 43 H 7.552476 1.079888 9.794430 2.941803 8.485335 44 H 3.135258 8.549848 5.752522 8.770791 1.080467 45 H 9.158587 2.728237 11.316552 2.161789 9.692195 46 H 7.444939 4.029836 8.801536 2.146367 7.210088 47 H 10.962598 5.069665 13.168888 3.406334 11.134017 48 H 9.599367 5.890126 11.099439 3.406529 9.075787 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721721 3.722707 2.455593 2.455491 1.438058 32 H 6.805974 6.151117 8.075782 7.530093 8.391203 33 H 5.786697 4.960627 6.884714 6.204507 7.063368 34 H 6.995801 6.429904 8.227346 7.750821 8.559052 35 H 6.180078 4.658342 7.120028 5.841430 6.973976 36 H 7.649628 6.346216 8.706517 7.581289 8.675812 37 H 6.462061 5.534746 7.555419 6.775310 7.690968 38 H 6.958626 5.260755 7.820176 6.349939 7.554585 39 H 8.744976 6.944582 9.631074 8.024001 9.310151 40 H 11.155493 10.227864 12.390979 11.559706 12.575281 41 H 11.163008 9.422680 12.094970 10.502526 11.794160 42 H 9.281081 8.591465 10.435894 9.826168 10.682564 43 H 2.917287 4.303896 4.247987 5.302274 5.277668 44 H 9.943467 8.441666 10.715183 9.332738 10.435006 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388658 3.331489 0.000000 34 H 9.937534 2.564122 1.782712 0.000000 35 H 8.222569 3.061683 4.264262 4.697651 0.000000 36 H 9.960143 2.503631 4.746086 4.523810 1.777639 37 H 9.003579 2.488676 4.907938 4.832003 1.774801 38 H 8.734616 4.038609 2.564730 3.506022 3.447966 39 H 10.467105 4.296940 4.513388 4.671071 3.444040 40 H 13.940318 4.520139 6.127556 4.696904 6.459989 41 H 12.944517 5.781682 6.577701 6.218657 5.487918 42 H 11.991082 4.678802 3.637622 2.535339 6.706582 43 H 6.619897 5.167464 4.629977 5.200462 5.930445 44 H 11.464872 6.865113 4.777784 5.186223 7.124153 45 H 4.587563 6.826791 5.993643 7.001255 6.635634 46 H 4.601496 5.589855 4.455224 5.929009 3.817747 47 H 2.673789 8.951760 7.780643 9.068276 8.134829 48 H 2.673132 8.066153 6.689107 8.290254 6.069988 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960498 4.799587 0.000000 39 H 3.088040 4.628128 2.393979 0.000000 40 H 4.983758 6.205699 5.989704 4.955669 0.000000 41 H 4.457554 6.227719 4.728976 2.502538 4.297242 42 H 6.207356 6.992181 4.582388 5.347777 4.209561 43 H 6.843337 5.656711 6.599138 8.271691 9.361413 44 H 7.147110 8.296634 3.769563 4.603988 6.602428 45 H 7.949958 6.661663 7.480025 9.249020 11.194643 46 H 5.529142 4.944756 4.338118 5.922137 9.465287 47 H 9.687177 8.461113 8.855001 10.690904 13.299180 48 H 7.836250 7.198975 6.441388 8.002393 11.899751 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.430340 7.506911 0.000000 44 H 5.508097 4.168238 9.338766 0.000000 45 H 11.601075 9.305415 2.268924 10.391034 0.000000 46 H 8.400475 8.012558 4.772801 7.647466 4.294946 47 H 13.148248 11.264328 4.704705 11.663088 2.461867 48 H 10.447021 10.245088 6.322050 9.320864 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9877239332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000001 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2397 959. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000477 -0.000002781 -0.000001853 2 9 0.000000381 -0.000002411 -0.000000333 3 9 -0.000000242 0.000001248 0.000000195 4 8 -0.000000249 0.000001405 0.000000620 5 7 0.000000018 -0.000001039 0.000003004 6 7 0.000000064 -0.000000120 -0.000001363 7 7 -0.000000486 0.000000064 0.000003748 8 7 -0.000000288 -0.000001370 0.000005023 9 7 -0.000000446 0.000002740 -0.000000547 10 6 0.000000050 -0.000000081 0.000000192 11 6 0.000000170 -0.000000399 -0.000001607 12 6 0.000000162 -0.000001454 0.000001424 13 6 -0.000000136 0.000000320 0.000000227 14 6 -0.000000017 0.000001008 -0.000002820 15 6 0.000000372 -0.000001342 -0.000001787 16 6 0.000000265 -0.000000878 -0.000000060 17 6 -0.000000361 0.000001950 0.000000461 18 6 0.000000336 -0.000000965 -0.000001463 19 6 0.000000006 -0.000000611 -0.000000148 20 6 -0.000000345 0.000002260 0.000000444 21 6 0.000000225 -0.000001960 0.000003752 22 6 0.000000601 -0.000003023 -0.000001903 23 6 -0.000000130 0.000000991 0.000000318 24 6 0.000000126 -0.000000291 -0.000001322 25 6 -0.000000063 0.000000290 0.000005229 26 6 0.000000188 -0.000001122 -0.000001714 27 6 -0.000000173 0.000001307 -0.000000793 28 6 0.000000083 -0.000000402 -0.000001308 29 6 -0.000000510 0.000002083 -0.000000709 30 6 -0.000000191 0.000001263 -0.000000885 31 6 0.000000057 0.000002194 -0.000000939 32 1 0.000000343 -0.000001422 -0.000002010 33 1 0.000000100 -0.000001419 0.000001584 34 1 0.000000333 -0.000002626 0.000000942 35 1 -0.000000165 0.000002011 -0.000002412 36 1 -0.000000070 0.000001476 -0.000002803 37 1 0.000000158 0.000000664 -0.000004065 38 1 -0.000000345 0.000001562 0.000001817 39 1 -0.000000492 0.000002894 0.000000658 40 1 0.000000291 -0.000001617 -0.000000245 41 1 -0.000000585 0.000003477 0.000000700 42 1 0.000000276 -0.000003144 0.000003265 43 1 0.000000714 -0.000003755 -0.000001901 44 1 -0.000000573 0.000001044 0.000006055 45 1 0.000000509 -0.000002381 -0.000002131 46 1 -0.000000243 0.000001953 -0.000000562 47 1 0.000000303 -0.000000975 -0.000001736 48 1 -0.000000497 0.000003385 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001656 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 0.000000064 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 28 DE= -1.05D-11 DEPred=-7.69D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00263 0.00405 0.00499 0.00519 Eigenvalues --- 0.00794 0.00931 0.01263 0.01441 0.01498 Eigenvalues --- 0.01548 0.01804 0.01904 0.02083 0.02104 Eigenvalues --- 0.02147 0.02152 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02204 0.02211 0.02220 0.02237 Eigenvalues --- 0.02261 0.02272 0.02282 0.02304 0.02323 Eigenvalues --- 0.02440 0.02499 0.02518 0.02808 0.04032 Eigenvalues --- 0.04872 0.05125 0.05259 0.05639 0.05649 Eigenvalues --- 0.05718 0.05824 0.06688 0.06792 0.07059 Eigenvalues --- 0.07755 0.08328 0.08432 0.09240 0.12464 Eigenvalues --- 0.14457 0.14850 0.15891 0.15947 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16024 0.16080 0.16142 0.16459 0.17247 Eigenvalues --- 0.17424 0.19267 0.20380 0.20868 0.22004 Eigenvalues --- 0.22492 0.22742 0.23464 0.23973 0.24100 Eigenvalues --- 0.24306 0.24503 0.24886 0.24986 0.25034 Eigenvalues --- 0.25255 0.25570 0.25974 0.26795 0.27509 Eigenvalues --- 0.28193 0.29022 0.29504 0.30608 0.31463 Eigenvalues --- 0.32660 0.33323 0.33846 0.34099 0.34552 Eigenvalues --- 0.34562 0.34590 0.34642 0.34941 0.35165 Eigenvalues --- 0.35463 0.35495 0.35510 0.35583 0.35639 Eigenvalues --- 0.35666 0.35723 0.35924 0.36110 0.36311 Eigenvalues --- 0.37133 0.39833 0.40358 0.42015 0.42624 Eigenvalues --- 0.43008 0.43328 0.44379 0.45886 0.46077 Eigenvalues --- 0.46725 0.46900 0.47257 0.47512 0.47651 Eigenvalues --- 0.48043 0.49378 0.49597 0.50714 0.52534 Eigenvalues --- 0.53136 0.53393 0.54806 0.56813 0.60923 Eigenvalues --- 0.64673 0.66424 1.30161 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.44067133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32511767D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 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0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 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=-1.417788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554419 2.612617 2 9 0 -3.554102 -0.918736 1.742611 3 9 0 -6.940549 -0.985273 -1.485635 4 8 0 -0.784115 0.303297 -1.225337 5 7 0 -2.199456 2.004268 0.782233 6 7 0 1.568146 -1.038739 0.239118 7 7 0 -1.991278 2.741559 -0.328092 8 7 0 -3.824339 3.467291 0.764412 9 7 0 8.693688 0.786822 -1.728488 10 6 0 -1.506138 -0.181091 -0.119028 11 6 0 -0.868133 -1.540067 0.288632 12 6 0 -1.384150 0.833179 1.043642 13 6 0 -2.976525 -0.398002 -0.489640 14 6 0 -0.782427 -2.491885 -0.907144 15 6 0 0.497500 -1.352360 0.898678 16 6 0 -3.934369 -0.761360 0.455056 17 6 0 -3.421659 -0.240917 -1.802849 18 6 0 2.667396 -0.934176 1.067760 19 6 0 -5.270293 -0.964674 0.156699 20 6 0 -4.753945 -0.436106 -2.156023 21 6 0 -3.301352 2.439528 1.411861 22 6 0 2.413733 -1.176044 2.390430 23 6 0 -5.653383 -0.794674 -1.165162 24 6 0 3.971994 -0.574262 0.481014 25 6 0 -2.989384 3.607822 -0.294032 26 6 0 5.156441 -0.667313 1.223906 27 6 0 4.031432 -0.129775 -0.846020 28 6 0 6.373268 -0.316107 0.661463 29 6 0 5.243942 0.222430 -1.419608 30 6 0 6.418294 0.131053 -0.664583 31 6 0 7.678709 0.494308 -1.253998 32 1 0 -1.521198 -1.971806 1.054351 33 1 0 -0.339192 1.142126 1.125793 34 1 0 -1.713604 0.407249 1.991248 35 1 0 -0.121855 -2.073036 -1.666953 36 1 0 -1.771678 -2.650005 -1.342621 37 1 0 -0.383982 -3.456964 -0.587161 38 1 0 -1.023637 1.239211 -1.344017 39 1 0 -2.696367 0.033109 -2.559921 40 1 0 -5.980226 -1.242319 0.925507 41 1 0 -5.096640 -0.315161 -3.176436 42 1 0 -3.668923 1.986827 2.322302 43 1 0 3.092683 -1.145382 3.229622 44 1 0 -3.111375 4.364558 -1.055529 45 1 0 5.134145 -1.028148 2.246438 46 1 0 3.113983 -0.062411 -1.418648 47 1 0 7.288005 -0.391265 1.238443 48 1 0 5.287283 0.568655 -2.446135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442000 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533276 4.239683 6.295225 0.000000 5 N 4.974409 3.361748 6.046367 2.987781 0.000000 6 N 2.561299 5.339693 8.681908 3.078769 4.873365 7 N 5.886130 4.486423 6.302735 2.864859 1.348984 8 N 7.043147 4.501904 5.882075 4.817979 2.186550 9 N 9.345891 12.843902 15.736222 9.503457 11.244842 10 C 3.802856 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116815 6.350595 2.386870 3.818163 12 C 3.569211 2.875144 6.370054 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953727 4.144657 6.366082 2.813235 5.007730 15 C 1.744948 4.161217 7.819481 2.982478 4.307445 16 C 5.222680 1.351728 3.585183 3.725764 3.281108 17 C 6.218364 3.612100 3.610718 2.754329 3.635559 18 C 2.535282 6.258011 9.941582 4.324645 5.692295 19 C 6.533475 2.337207 2.342529 4.862465 4.316938 20 C 7.371676 4.107543 2.352072 4.143965 4.595018 21 C 5.818016 3.383965 5.776548 4.225492 1.341662 22 C 1.715563 6.008405 10.127333 5.048609 5.829425 23 C 7.477913 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638875 11.095956 5.128578 6.695248 25 C 7.008531 4.995653 6.174800 4.080494 2.086557 26 C 4.699586 8.729595 12.400802 6.498544 7.838472 27 C 4.972451 8.053807 11.023855 4.849838 6.784491 28 C 6.074762 10.004235 13.502427 7.427772 8.882022 29 C 6.290035 9.418464 12.244375 6.031728 7.964121 30 C 6.756561 10.312387 13.430525 7.226258 8.936880 31 C 8.190392 11.711209 14.695766 8.465028 10.198253 32 H 2.790079 2.390681 6.065817 3.303992 4.042678 33 H 3.267992 3.868238 7.411025 2.535627 2.078918 34 H 3.213938 2.281993 6.430302 3.349802 2.061126 35 H 4.399201 4.973716 6.907293 2.506106 5.190313 36 H 4.819699 3.961436 5.432220 3.116252 5.134224 37 H 3.893080 4.681890 7.064353 3.834962 5.915762 38 H 5.159816 4.537318 6.322834 0.973340 2.547312 39 H 6.417861 4.489265 4.494917 2.347514 3.911826 40 H 6.950550 2.580396 2.608045 5.832206 4.985487 41 H 8.324261 5.190448 2.589954 4.773589 5.426278 42 H 5.674316 2.965050 5.834150 4.872590 2.128720 43 H 2.451873 6.814861 11.087157 6.080699 6.626971 44 H 7.964939 5.994897 6.593046 4.683889 3.127289 45 H 4.425598 8.703531 12.638372 6.989404 8.069767 46 H 4.903151 7.429011 10.097018 3.919984 6.111274 47 H 6.776311 10.866632 14.499145 8.468278 9.795847 48 H 7.116031 9.895858 12.363540 6.198599 8.278562 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614295 10.952197 13.042257 0.000000 10 C 3.211705 2.970009 4.411940 10.371290 0.000000 11 C 2.487818 4.469242 5.834308 10.045477 1.555651 12 C 3.587115 2.427380 3.601532 10.452257 1.547717 13 C 4.647114 3.294488 4.151135 11.795441 1.531810 14 C 2.991780 5.402366 6.896311 10.060879 2.546498 15 C 1.296017 4.945619 6.474979 8.868799 2.534198 16 C 5.513733 4.081588 4.241379 12.908624 2.561756 17 C 5.450165 3.621610 4.528110 12.159088 2.551089 18 C 1.380554 6.096120 7.849048 6.862727 4.403860 19 C 6.839337 4.972235 4.701320 14.199100 3.854723 20 C 6.787394 4.590339 4.962823 13.509892 3.842218 21 C 6.098006 2.198852 1.322498 12.508965 3.526196 22 C 2.315602 6.491695 7.944686 7.762485 4.759485 23 C 7.360846 5.159131 5.023245 14.444961 4.320940 24 C 2.460230 6.870949 8.786198 5.387842 5.524903 25 C 6.530380 1.322040 1.355434 12.104127 4.072654 26 C 3.739468 8.069634 9.897500 4.831486 6.813944 27 C 2.841042 6.692223 8.788943 4.832756 5.585323 28 C 4.877475 8.960701 10.877310 3.508941 7.919117 29 C 4.225327 7.738593 9.875869 3.509230 6.886066 30 C 5.070406 8.811859 10.866648 2.596025 7.949319 31 C 6.474458 9.970762 12.051254 1.157967 9.279317 32 H 3.328553 4.934362 5.913738 10.940663 2.140958 33 H 3.029902 2.720543 4.205144 9.479773 2.159223 34 H 3.991331 3.302339 3.914612 11.058582 2.200556 35 H 2.749361 5.335505 7.093317 9.268030 2.809229 36 H 4.031440 5.490578 6.787806 11.022004 2.768253 37 H 3.215798 6.408760 7.849083 10.085457 3.494241 38 H 3.796408 2.055597 4.153762 9.735445 1.936663 39 H 5.212442 3.579652 4.910918 11.445205 2.724057 40 H 7.582249 5.775335 5.182106 15.049414 4.715371 41 H 7.523892 5.205753 5.608562 13.909855 4.717778 42 H 6.396921 3.226252 2.154750 13.064573 3.916325 43 H 3.358377 7.322043 8.671748 7.725770 5.769962 44 H 7.264272 2.101882 2.150719 12.353647 4.910881 45 H 4.092162 8.462302 10.132118 5.636000 7.099738 46 H 2.467998 5.925812 8.084853 5.652461 4.800897 47 H 5.842487 9.918352 11.772737 3.488052 8.900777 48 H 4.860687 7.885751 10.086196 3.488010 7.219980 11 12 13 14 15 11 C 0.000000 12 C 2.543346 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845133 4.493056 17 C 3.547193 3.661644 1.395470 3.582554 4.888083 18 C 3.670709 4.420312 5.879355 4.269424 2.216284 19 C 4.441565 4.372762 2.449539 4.858506 5.828230 20 C 4.721717 4.817101 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431151 6.003466 5.391943 22 C 3.914168 4.502747 6.160766 4.777119 2.434822 23 C 5.056456 5.074945 2.789130 5.164621 6.511820 24 C 4.939293 5.566482 7.018201 5.311193 3.584966 25 C 5.598211 3.473441 4.010618 6.515597 6.179347 26 C 6.158890 6.712921 8.315882 6.568149 4.720253 27 C 5.223227 5.816068 7.022138 5.362513 4.126422 28 C 7.353568 7.851398 9.420741 7.641891 5.971158 29 C 6.586496 7.097339 8.296134 6.629271 5.512088 30 C 7.536131 8.018052 9.411329 7.667400 6.300801 31 C 8.920028 9.355715 10.719817 8.979336 7.721008 32 H 1.095088 2.808351 2.641731 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187521 2.640851 34 H 2.721352 1.089914 2.897965 4.203896 3.029672 35 H 2.159930 4.169749 3.512968 1.090458 2.735953 36 H 2.170102 4.239929 2.692721 1.092365 3.443323 37 H 2.162385 4.697359 4.010989 1.092027 2.722882 38 H 3.227089 2.448621 2.687786 3.764322 3.749637 39 H 3.732503 3.917613 2.133168 3.573575 4.907363 40 H 5.160209 5.044359 3.426038 5.651296 6.478716 41 H 5.602443 5.736752 3.423540 5.338563 6.998338 42 H 4.941580 2.861129 3.751512 6.230573 5.525935 43 H 4.949067 5.360527 7.157288 5.826009 3.494441 44 H 6.457824 4.456508 4.797957 7.242709 7.037475 45 H 6.334225 6.884724 8.582900 6.862465 4.839426 46 H 4.577719 5.205589 6.170086 4.620172 3.725580 47 H 8.291228 8.760336 10.408981 8.610924 6.866593 48 H 7.057960 7.533693 8.547094 6.969704 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400275 4.187316 6.864855 4.128044 4.807192 22 C 6.649514 7.246368 1.368321 8.004904 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475054 9.256212 9.116746 25 C 4.532536 4.156463 7.381286 5.129661 4.788950 26 C 9.123750 9.106418 2.508175 10.485424 10.473449 27 C 8.096030 7.515081 2.483990 9.392795 8.887790 28 C 10.319314 10.100449 3.778964 11.672528 11.479002 29 C 9.419321 8.686437 3.763419 10.697807 10.046578 30 C 10.451202 9.912551 4.266727 11.768525 11.285610 31 C 11.805133 11.138221 5.704769 13.107072 12.500009 32 H 2.765453 3.843347 4.315226 3.984445 4.807861 33 H 4.122917 4.471169 3.654309 5.449174 5.722865 34 H 2.942334 4.211026 4.673908 4.230576 5.211025 35 H 4.556170 3.776749 4.068854 5.573202 4.937103 36 H 3.387603 2.956002 5.334734 4.162764 3.802221 37 H 4.577963 4.587846 4.291169 5.535419 5.539268 38 H 3.963749 2.855138 4.915689 5.014313 4.169081 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333107 4.694769 7.089081 3.995695 5.206080 43 H 7.564732 8.281333 2.213397 8.911503 9.543471 44 H 5.406868 4.676020 8.122754 5.876320 5.191868 45 H 9.247604 9.498328 2.735501 10.612415 10.840042 46 H 7.326566 6.549357 2.672384 8.578570 7.911236 47 H 11.255769 11.134134 4.655524 12.617837 12.511314 48 H 9.758315 8.770113 4.633547 10.981268 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833166 0.000000 23 C 4.757431 8.824173 0.000000 24 C 7.927860 2.536965 9.767617 0.000000 25 C 2.091005 7.699701 5.218977 8.157899 0.000000 26 C 9.012328 3.023580 11.071411 1.401236 9.323915 27 C 8.091296 3.766463 9.712857 1.400757 7.972841 28 C 10.087363 4.405308 12.173984 2.421843 10.196541 29 C 9.271180 4.947950 10.947644 2.421763 8.973041 30 C 10.203538 5.203664 12.117463 2.791818 10.036416 31 C 11.465271 6.617546 13.394553 4.229876 11.154538 32 H 4.770391 4.231078 4.835993 5.697104 5.925028 33 H 3.246456 3.814685 6.102482 4.684875 3.888326 34 H 2.643254 4.438589 5.189354 5.964075 4.134463 35 H 6.320722 4.867870 5.699456 4.860008 6.509976 36 H 5.985851 5.798784 4.305969 6.373705 6.460863 37 H 6.875737 4.679301 5.931985 5.331557 7.535599 38 H 3.771420 5.620949 5.059962 5.619230 3.252222 39 H 4.683152 7.216727 3.372613 7.354129 4.242486 40 H 4.579182 8.521087 2.162894 9.984515 5.827201 41 H 5.644806 9.388121 2.141289 9.781830 5.304581 42 H 1.081180 6.856172 4.882338 8.266385 3.151920 43 H 7.552452 1.079888 9.794427 2.941804 8.485319 44 H 3.135258 8.549838 5.752520 8.770805 1.080467 45 H 9.158543 2.728232 11.316549 2.161789 9.692159 46 H 7.444998 4.029840 8.801543 2.146367 7.210164 47 H 10.962570 5.069663 13.168886 3.406335 11.133998 48 H 9.599424 5.890129 11.099447 3.406529 9.075864 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151113 8.075784 7.530090 8.391202 33 H 5.786682 4.960659 6.884705 6.204538 7.063380 34 H 6.995785 6.429924 8.227336 7.750841 8.559058 35 H 6.180091 4.658325 7.120038 5.841414 6.973973 36 H 7.649638 6.346201 8.706525 7.581275 8.675809 37 H 6.462074 5.534716 7.555427 6.775281 7.690957 38 H 6.958623 5.260784 7.820177 6.349969 7.554600 39 H 8.744972 6.944586 9.631071 8.024005 9.310152 40 H 11.155493 10.227872 12.390980 11.559714 12.575286 41 H 11.163005 9.422681 12.094968 10.502527 11.794160 42 H 9.281055 8.591492 10.435875 9.826197 10.682571 43 H 2.917283 4.303901 4.247985 5.302279 5.277671 44 H 9.943457 8.441719 10.715182 9.332797 10.435037 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388672 3.331488 0.000000 34 H 9.937542 2.564117 1.782712 0.000000 35 H 8.222566 3.061683 4.264262 4.697649 0.000000 36 H 9.960140 2.503631 4.746087 4.523809 1.777639 37 H 9.003567 2.488678 4.907937 4.832000 1.774801 38 H 8.734633 4.038609 2.564732 3.506024 3.447967 39 H 10.467108 4.296937 4.513389 4.671075 3.444031 40 H 13.940324 4.520141 6.127557 4.696907 6.459988 41 H 12.944518 5.781679 6.577702 6.218663 5.487909 42 H 11.991092 4.678803 3.637617 2.535337 6.706589 43 H 6.619900 5.167464 4.629964 5.200445 5.930451 44 H 11.464909 6.865112 4.777785 5.186223 7.124162 45 H 4.587563 6.826797 5.993610 7.001225 6.635658 46 H 4.601497 5.589849 4.455279 5.929044 3.817711 47 H 2.673790 8.951762 7.780624 9.068258 8.134845 48 H 2.673132 8.066148 6.689152 8.290285 6.069961 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799588 0.000000 39 H 3.088036 4.628122 2.393978 0.000000 40 H 4.983759 6.205704 5.989699 4.955669 0.000000 41 H 4.457549 6.227713 4.728973 2.502537 4.297242 42 H 6.207367 6.992186 4.582396 5.347801 4.209577 43 H 6.843341 5.656717 6.599133 8.271684 9.361411 44 H 7.147118 8.296640 3.769571 4.604006 6.602415 45 H 7.949978 6.661693 7.480011 9.249014 11.194640 46 H 5.529115 4.944707 4.338166 5.922144 9.465298 47 H 9.687190 8.461130 8.854995 10.690900 13.299179 48 H 7.836226 7.198933 6.441430 8.002401 11.899762 41 42 43 44 45 41 H 0.000000 42 H 6.129734 0.000000 43 H 10.430334 7.506882 0.000000 44 H 5.508111 4.168238 9.338753 0.000000 45 H 11.601072 9.305366 2.268912 10.390999 0.000000 46 H 8.400478 8.012608 4.772808 7.647547 4.294946 47 H 13.148246 11.264295 4.704701 11.663072 2.461866 48 H 10.447024 10.245136 6.322057 9.320950 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875955483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3371 2811. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003670 -0.000001830 2 9 0.000000402 -0.000002443 -0.000000372 3 9 -0.000000278 0.000001271 0.000000211 4 8 -0.000000208 0.000001424 0.000000594 5 7 0.000000111 -0.000001243 0.000002720 6 7 0.000000198 -0.000000409 -0.000001462 7 7 -0.000000237 0.000000398 0.000004326 8 7 -0.000000027 -0.000000814 0.000005138 9 7 -0.000000424 0.000002774 -0.000000567 10 6 -0.000000104 0.000000103 0.000000265 11 6 0.000000177 -0.000000538 -0.000001643 12 6 -0.000000019 -0.000001180 0.000001375 13 6 -0.000000167 0.000000297 0.000000241 14 6 0.000000014 0.000001094 -0.000002721 15 6 0.000000311 -0.000000603 -0.000001744 16 6 0.000000214 -0.000000843 -0.000000095 17 6 -0.000000312 0.000001903 0.000000458 18 6 0.000000190 -0.000001352 -0.000001581 19 6 0.000000063 -0.000000613 -0.000000127 20 6 -0.000000379 0.000002266 0.000000464 21 6 0.000000178 -0.000002325 0.000003706 22 6 0.000000491 -0.000002370 -0.000001761 23 6 -0.000000077 0.000000949 0.000000302 24 6 0.000000069 -0.000000355 -0.000001380 25 6 -0.000000484 -0.000000224 0.000004702 26 6 0.000000362 -0.000001134 -0.000001690 27 6 -0.000000158 0.000001347 -0.000000828 28 6 0.000000206 -0.000000312 -0.000001688 29 6 -0.000000189 0.000002159 -0.000000522 30 6 -0.000000171 0.000001257 -0.000000854 31 6 -0.000000338 0.000002048 -0.000000741 32 1 0.000000305 -0.000001496 -0.000002004 33 1 0.000000122 -0.000001429 0.000001585 34 1 0.000000348 -0.000002594 0.000000945 35 1 -0.000000146 0.000002021 -0.000002430 36 1 -0.000000059 0.000001507 -0.000002780 37 1 0.000000149 0.000000690 -0.000004057 38 1 -0.000000306 0.000001538 0.000001838 39 1 -0.000000521 0.000002901 0.000000681 40 1 0.000000280 -0.000001611 -0.000000250 41 1 -0.000000588 0.000003486 0.000000698 42 1 0.000000215 -0.000003178 0.000003330 43 1 0.000000679 -0.000003702 -0.000001890 44 1 -0.000000561 0.000001066 0.000006071 45 1 0.000000506 -0.000002424 -0.000002121 46 1 -0.000000267 0.000001972 -0.000000555 47 1 0.000000236 -0.000001010 -0.000001769 48 1 -0.000000526 0.000003401 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000088 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 29 DE= -1.82D-11 DEPred=-1.42D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00184 0.00241 0.00377 0.00488 0.00531 Eigenvalues --- 0.00802 0.00935 0.01248 0.01437 0.01504 Eigenvalues --- 0.01567 0.01804 0.01904 0.02082 0.02104 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02192 Eigenvalues --- 0.02200 0.02207 0.02212 0.02222 0.02237 Eigenvalues --- 0.02262 0.02273 0.02282 0.02313 0.02340 Eigenvalues --- 0.02445 0.02501 0.02519 0.02806 0.04037 Eigenvalues --- 0.04874 0.05126 0.05255 0.05641 0.05647 Eigenvalues --- 0.05720 0.05835 0.06595 0.06796 0.07023 Eigenvalues --- 0.07733 0.08351 0.08426 0.09241 0.12482 Eigenvalues --- 0.14438 0.14883 0.15892 0.15939 0.15998 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16011 Eigenvalues --- 0.16025 0.16081 0.16151 0.16461 0.17255 Eigenvalues --- 0.17375 0.19225 0.20381 0.21051 0.22012 Eigenvalues --- 0.22491 0.22747 0.23456 0.23973 0.24080 Eigenvalues --- 0.24308 0.24455 0.24880 0.24987 0.25015 Eigenvalues --- 0.25265 0.25563 0.25977 0.26808 0.27513 Eigenvalues --- 0.28230 0.29078 0.29547 0.30608 0.31459 Eigenvalues --- 0.32695 0.33285 0.33866 0.34090 0.34550 Eigenvalues --- 0.34561 0.34595 0.34639 0.34945 0.35135 Eigenvalues --- 0.35460 0.35494 0.35505 0.35587 0.35642 Eigenvalues --- 0.35665 0.35725 0.35928 0.36108 0.36312 Eigenvalues --- 0.37108 0.39736 0.40300 0.42024 0.42604 Eigenvalues --- 0.43002 0.43336 0.44353 0.45888 0.46116 Eigenvalues --- 0.46724 0.46889 0.47260 0.47529 0.47656 Eigenvalues --- 0.48030 0.49377 0.49584 0.50685 0.52555 Eigenvalues --- 0.53103 0.53426 0.54822 0.56818 0.60814 Eigenvalues --- 0.64628 0.66367 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.35861103D-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= 1.83750072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87612 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20383 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.177097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755240 -1.554428 2.612626 2 9 0 -3.554098 -0.918727 1.742622 3 9 0 -6.940551 -0.985282 -1.485618 4 8 0 -0.784114 0.303283 -1.225339 5 7 0 -2.199450 2.004277 0.782211 6 7 0 1.568146 -1.038739 0.239126 7 7 0 -1.991261 2.741559 -0.328118 8 7 0 -3.824343 3.467289 0.764352 9 7 0 8.693681 0.786845 -1.728483 10 6 0 -1.506137 -0.181094 -0.119024 11 6 0 -0.868133 -1.540066 0.288647 12 6 0 -1.384149 0.833189 1.043636 13 6 0 -2.976525 -0.398006 -0.489634 14 6 0 -0.782429 -2.491893 -0.907123 15 6 0 0.497501 -1.352357 0.898690 16 6 0 -3.934368 -0.761358 0.455066 17 6 0 -3.421661 -0.240929 -1.802842 18 6 0 2.667398 -0.934179 1.067764 19 6 0 -5.270292 -0.964673 0.156713 20 6 0 -4.753948 -0.436119 -2.156013 21 6 0 -3.301360 2.439534 1.411817 22 6 0 2.413739 -1.176046 2.390436 23 6 0 -5.653384 -0.794680 -1.165148 24 6 0 3.971994 -0.574263 0.481017 25 6 0 -2.989376 3.607814 -0.294082 26 6 0 5.156453 -0.667402 1.223879 27 6 0 4.031418 -0.129683 -0.845986 28 6 0 6.373278 -0.316189 0.661436 29 6 0 5.243925 0.222529 -1.419574 30 6 0 6.418290 0.131066 -0.664578 31 6 0 7.678704 0.494327 -1.253993 32 1 0 -1.521198 -1.971799 1.054369 33 1 0 -0.339190 1.142134 1.125785 34 1 0 -1.713605 0.407270 1.991245 35 1 0 -0.121855 -2.073051 -1.666934 36 1 0 -1.771681 -2.650012 -1.342599 37 1 0 -0.383989 -3.456971 -0.587132 38 1 0 -1.023629 1.239198 -1.344023 39 1 0 -2.696370 0.033093 -2.559917 40 1 0 -5.980224 -1.242314 0.925524 41 1 0 -5.096644 -0.315179 -3.176426 42 1 0 -3.668941 1.986840 2.322258 43 1 0 3.092692 -1.145378 3.229625 44 1 0 -3.111359 4.364542 -1.055588 45 1 0 5.134167 -1.028315 2.246383 46 1 0 3.113958 -0.062253 -1.418592 47 1 0 7.288025 -0.391416 1.238391 48 1 0 5.287255 0.568827 -2.446076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533286 4.239683 6.295226 0.000000 5 N 4.974434 3.361757 6.046367 2.987777 0.000000 6 N 2.561299 5.339690 8.681908 3.078767 4.873363 7 N 5.886149 4.486437 6.302747 2.864856 1.348984 8 N 7.043177 4.501908 5.882049 4.817966 2.186550 9 N 9.345888 12.843895 15.736221 9.503451 11.244823 10 C 3.802866 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818164 12 C 3.569234 2.875147 6.370052 2.406052 1.450692 13 C 4.988727 2.363833 4.129211 2.416554 2.827083 14 C 3.953720 4.144653 6.366082 2.813232 5.007729 15 C 1.744947 4.161215 7.819481 2.982478 4.307447 16 C 5.222687 1.351728 3.585182 3.725765 3.281113 17 C 6.218372 3.612100 3.610718 2.754330 3.635553 18 C 2.535282 6.258010 9.941582 4.324646 5.692299 19 C 6.533480 2.337207 2.342529 4.862466 4.316941 20 C 7.371682 4.107543 2.352072 4.143966 4.595014 21 C 5.818048 3.383966 5.776522 4.225481 1.341662 22 C 1.715563 6.008407 10.127336 5.048614 5.829438 23 C 7.477918 3.588525 1.340086 4.991887 4.853455 24 C 3.981455 7.638872 11.095955 5.128576 6.695245 25 C 7.008555 4.995663 6.174794 4.080484 2.086557 26 C 4.699586 8.729603 12.400804 6.498556 7.838511 27 C 4.972448 8.053790 11.023851 4.849816 6.784433 28 C 6.074762 10.004240 13.502429 7.427781 8.882051 29 C 6.290032 9.418448 12.244372 6.031708 7.964064 30 C 6.756559 10.312381 13.430524 7.226253 8.936865 31 C 8.190390 11.711202 14.695765 8.465022 10.198235 32 H 2.790078 2.390677 6.065817 3.303992 4.042682 33 H 3.268015 3.868239 7.411025 2.535628 2.078918 34 H 3.213966 2.281994 6.430299 3.349803 2.061126 35 H 4.399193 4.973713 6.907296 2.506104 5.190310 36 H 4.819693 3.961433 5.432219 3.116246 5.134220 37 H 3.893067 4.681884 7.064350 3.834960 5.915761 38 H 5.159825 4.537322 6.322842 0.973340 2.547307 39 H 6.417869 4.489265 4.494917 2.347515 3.911817 40 H 6.950555 2.580396 2.608045 5.832207 4.985493 41 H 8.324267 5.190448 2.589954 4.773590 5.426271 42 H 5.674352 2.965044 5.834112 4.872580 2.128721 43 H 2.451875 6.814864 11.087160 6.080703 6.626985 44 H 7.964961 5.994909 6.593046 4.683878 3.127289 45 H 4.425599 8.703547 12.638374 6.989424 8.069842 46 H 4.903148 7.428984 10.097011 3.919940 6.111169 47 H 6.776312 10.866644 14.499148 8.468294 9.795899 48 H 7.116027 9.895835 12.363535 6.198567 8.278473 6 7 8 9 10 6 N 0.000000 7 N 5.223198 0.000000 8 N 7.046920 2.253966 0.000000 9 N 7.614295 10.952165 13.042237 0.000000 10 C 3.211704 2.970011 4.411930 10.371285 0.000000 11 C 2.487818 4.469243 5.834302 10.045478 1.555651 12 C 3.587115 2.427379 3.601531 10.452246 1.547717 13 C 4.647113 3.294496 4.151118 11.795437 1.531810 14 C 2.991780 5.402365 6.896298 10.060886 2.546497 15 C 1.296017 4.945619 6.474980 8.868799 2.534199 16 C 5.513731 4.081602 4.241370 12.908619 2.561756 17 C 5.450165 3.621614 4.528081 12.159085 2.551089 18 C 1.380554 6.096117 7.849056 6.862726 4.403861 19 C 6.839335 4.972249 4.701306 14.199096 3.854723 20 C 6.787394 4.590346 4.962790 13.509891 3.842218 21 C 6.098006 2.198852 1.322498 12.508952 3.526187 22 C 2.315602 6.491702 7.944707 7.762481 4.759490 23 C 7.360845 5.159143 5.023220 14.444959 4.320940 24 C 2.460230 6.870938 8.786199 5.387841 5.524902 25 C 6.530372 1.322040 1.355434 12.104098 4.072648 26 C 3.739462 8.069667 9.897552 4.831486 6.813955 27 C 2.841049 6.692151 8.788878 4.832755 5.585305 28 C 4.877471 8.960723 10.877352 3.508941 7.919126 29 C 4.225333 7.738521 9.875803 3.509230 6.886050 30 C 5.070406 8.811835 10.866635 2.596025 7.949315 31 C 6.474459 9.970733 12.051237 1.157967 9.279313 32 H 3.328554 4.934367 5.913735 10.940665 2.140959 33 H 3.029901 2.720539 4.205148 9.479760 2.159223 34 H 3.991335 3.302339 3.914613 11.058574 2.200557 35 H 2.749358 5.335502 7.093302 9.268035 2.809228 36 H 4.031439 5.490576 6.787786 11.022010 2.768250 37 H 3.215802 6.408759 7.849071 10.085472 3.494240 38 H 3.796400 2.055593 4.153749 9.735428 1.936664 39 H 5.212443 3.579650 4.910884 11.445204 2.724058 40 H 7.582247 5.775352 5.182099 15.049409 4.715371 41 H 7.523893 5.205758 5.608524 13.909855 4.717778 42 H 6.396924 3.226252 2.154750 13.064567 3.916314 43 H 3.358377 7.322049 8.671773 7.725762 5.769967 44 H 7.264262 2.101882 2.150719 12.353610 4.910876 45 H 4.092150 8.462371 10.132215 5.636001 7.099758 46 H 2.468013 5.925686 8.084735 5.652460 4.800862 47 H 5.842481 9.918399 11.772810 3.488052 8.900792 48 H 4.860695 7.885640 10.086087 3.488009 7.219954 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901756 3.061489 0.000000 15 C 1.507429 2.887599 3.860969 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845131 4.493055 17 C 3.547194 3.661642 1.395470 3.582555 4.888085 18 C 3.670709 4.420317 5.879356 4.269421 2.216283 19 C 4.441563 4.372762 2.449539 4.858504 5.828230 20 C 4.721718 4.817099 2.436700 4.643157 6.143974 21 C 4.797846 2.528161 3.431133 6.003455 5.391946 22 C 3.914168 4.502760 6.160770 4.777116 2.434822 23 C 5.056456 5.074943 2.789130 5.164621 6.511821 24 C 4.939292 5.566482 7.018200 5.311193 3.584966 25 C 5.598206 3.473440 4.010611 6.515586 6.179345 26 C 6.158883 6.712953 8.315890 6.568124 4.720249 27 C 5.223234 5.816026 7.022125 5.362546 4.126426 28 C 7.353563 7.851422 9.420747 7.641872 5.971155 29 C 6.586503 7.097301 8.296123 6.629302 5.512092 30 C 7.536132 8.018044 9.411326 7.667405 6.300801 31 C 8.920029 9.355706 10.719813 8.979343 7.721008 32 H 1.095088 2.808355 2.641731 2.159567 2.117331 33 H 2.859157 1.092764 3.455017 4.187521 2.640854 34 H 2.721357 1.089914 2.897964 4.203900 3.029679 35 H 2.159930 4.169749 3.512969 1.090458 2.735950 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722883 38 H 3.227089 2.448619 2.687791 3.764320 3.749634 39 H 3.732505 3.917610 2.133168 3.573577 4.907366 40 H 5.160207 5.044360 3.426038 5.651293 6.478715 41 H 5.602445 5.736750 3.423540 5.338565 6.998340 42 H 4.941575 2.861129 3.751488 6.230562 5.525941 43 H 4.949068 5.360540 7.157293 5.826006 3.494441 44 H 6.457820 4.456507 4.797953 7.242698 7.037472 45 H 6.334211 6.884783 8.582913 6.862417 4.839416 46 H 4.577734 5.205511 6.170063 4.620237 3.725589 47 H 8.291220 8.760377 10.408991 8.610892 6.866588 48 H 7.057971 7.533632 8.547075 6.969753 6.149809 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767393 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392056 8.106613 2.427897 0.000000 21 C 3.400263 4.187289 6.864866 4.128028 4.807162 22 C 6.649517 7.246372 1.368321 8.004906 8.520178 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908618 7.745531 1.475053 9.256211 9.116747 25 C 4.532538 4.156447 7.381288 5.129663 4.788935 26 C 9.123756 9.106424 2.508174 10.485429 10.473453 27 C 8.096017 7.515073 2.483990 9.392785 8.887785 28 C 10.319319 10.100453 3.778963 11.672532 11.479006 29 C 9.419309 8.686430 3.763418 10.697798 10.046573 30 C 10.451199 9.912550 4.266726 11.768522 11.285609 31 C 11.805129 11.138219 5.704768 13.107069 12.500008 32 H 2.765451 3.843348 4.315226 3.984444 4.807863 33 H 4.122918 4.471168 3.654315 5.449174 5.722864 34 H 2.942333 4.211023 4.673916 4.230574 5.211021 35 H 4.556169 3.776753 4.068849 5.573203 4.937108 36 H 3.387600 2.956001 5.334731 4.162761 3.802221 37 H 4.577958 4.587846 4.291168 5.535414 5.539267 38 H 3.963755 2.855144 4.915685 5.014320 4.169088 39 H 3.354686 1.083650 6.547189 3.873072 2.148704 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869987 3.400267 1.083194 42 H 3.333084 4.694736 7.089097 3.995665 5.206043 43 H 7.564736 8.281337 2.213397 8.911506 9.543475 44 H 5.406873 4.676007 8.122752 5.876326 5.191857 45 H 9.247616 9.498336 2.735499 10.612423 10.840046 46 H 7.326544 6.549343 2.672384 8.578554 7.911227 47 H 11.255780 11.134142 4.655524 12.617844 12.511319 48 H 9.758297 8.770101 4.633547 10.981254 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833189 0.000000 23 C 4.757406 8.824176 0.000000 24 C 7.927864 2.536963 9.767617 0.000000 25 C 2.091005 7.699714 5.218971 8.157892 0.000000 26 C 9.012379 3.023583 11.071415 1.401236 9.323958 27 C 8.091241 3.766456 9.712851 1.400757 7.972768 28 C 10.087403 4.405309 12.173987 2.421842 10.196573 29 C 9.271126 4.947943 10.947639 2.421762 8.972967 30 C 10.203530 5.203661 12.117462 2.791817 10.036395 31 C 11.465259 6.617542 13.394551 4.229875 11.154512 32 H 4.770389 4.231079 4.835993 5.697105 5.925028 33 H 3.246461 3.814698 6.102481 4.684875 3.888326 34 H 2.643255 4.438605 5.189351 5.964079 4.134464 35 H 6.320711 4.867864 5.699459 4.860006 6.509964 36 H 5.985834 5.798781 4.305968 6.373704 6.460848 37 H 6.875728 4.679296 5.931983 5.331560 7.535590 38 H 3.771408 5.620950 5.059969 5.619222 3.252211 39 H 4.683124 7.216732 3.372613 7.354130 4.242463 40 H 4.579170 8.521090 2.162894 9.984514 5.827208 41 H 5.644774 9.388126 2.141289 9.781831 5.304561 42 H 1.081180 6.856201 4.882302 8.266396 3.151920 43 H 7.552478 1.079888 9.794431 2.941801 8.485334 44 H 3.135258 8.549849 5.752519 8.770795 1.080467 45 H 9.158635 2.728242 11.316553 2.161788 9.692244 46 H 7.444895 4.029830 8.801532 2.146367 7.210035 47 H 10.962638 5.069667 13.168891 3.406335 11.134060 48 H 9.599333 5.890121 11.099437 3.406529 9.075745 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805969 6.151121 8.075779 7.530098 8.391203 33 H 5.786721 4.960607 6.884734 6.204491 7.063370 34 H 6.995818 6.429891 8.227361 7.750810 8.559054 35 H 6.180063 4.658359 7.120016 5.841445 6.973976 36 H 7.649614 6.346230 8.706506 7.581302 8.675813 37 H 6.462039 5.534769 7.555401 6.775330 7.690968 38 H 6.958639 5.260739 7.820187 6.349926 7.554585 39 H 8.744977 6.944579 9.631076 8.023999 9.310152 40 H 11.155497 10.227862 12.390983 11.559705 12.575283 41 H 11.163008 9.422679 12.094971 10.502525 11.794160 42 H 9.281111 8.591447 10.435921 9.826153 10.682571 43 H 2.917291 4.303888 4.247987 5.302266 5.277663 44 H 9.943498 8.441639 10.715212 9.332713 10.435010 45 H 1.084560 3.403872 2.134146 3.875035 3.386272 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388660 3.331490 0.000000 34 H 9.937536 2.564123 1.782712 0.000000 35 H 8.222571 3.061683 4.264262 4.697652 0.000000 36 H 9.960145 2.503632 4.746085 4.523811 1.777639 37 H 9.003581 2.488676 4.907939 4.832005 1.774801 38 H 8.734617 4.038610 2.564728 3.506021 3.447965 39 H 10.467107 4.296939 4.513387 4.671072 3.444037 40 H 13.940320 4.520139 6.127557 4.696906 6.459988 41 H 12.944519 5.781681 6.577701 6.218659 5.487915 42 H 11.991088 4.678800 3.637625 2.535340 6.706577 43 H 6.619892 5.167465 4.629976 5.200461 5.930445 44 H 11.464876 6.865112 4.777784 5.186223 7.124148 45 H 4.587564 6.826781 5.993682 7.001284 6.635607 46 H 4.601497 5.589864 4.455181 5.928981 3.817784 47 H 2.673790 8.951754 7.780673 9.068299 8.134810 48 H 2.673132 8.066160 6.689078 8.290234 6.070013 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960498 4.799587 0.000000 39 H 3.088036 4.628124 2.393982 0.000000 40 H 4.983757 6.205698 5.989706 4.955669 0.000000 41 H 4.457550 6.227714 4.728979 2.502538 4.297242 42 H 6.207348 6.992177 4.582385 5.347771 4.209552 43 H 6.843339 5.656714 6.599133 8.271689 9.361415 44 H 7.147104 8.296630 3.769561 4.603985 6.602426 45 H 7.949932 6.661623 7.480045 9.249022 11.194648 46 H 5.529172 4.944802 4.338083 5.922130 9.465282 47 H 9.687159 8.461085 8.855019 10.690907 13.299186 48 H 7.836273 7.199009 6.441365 8.002390 11.899748 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.430339 7.506916 0.000000 44 H 5.508094 4.168238 9.338765 0.000000 45 H 11.601074 9.305462 2.268939 10.391084 0.000000 46 H 8.400473 8.012519 4.772791 7.647409 4.294946 47 H 13.148250 11.264368 4.704710 11.663134 2.461869 48 H 10.447021 10.245058 6.322040 9.320818 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9878791245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000001 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2810. 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 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3073 374. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000543 -0.000002692 -0.000001735 2 9 0.000000415 -0.000002431 -0.000000272 3 9 -0.000000217 0.000001281 0.000000198 4 8 -0.000000259 0.000001379 0.000000683 5 7 -0.000000453 -0.000001134 0.000003033 6 7 -0.000000300 -0.000000031 -0.000001349 7 7 -0.000000419 0.000000156 0.000003639 8 7 -0.000000211 -0.000001641 0.000005260 9 7 -0.000000417 0.000002781 -0.000000548 10 6 0.000000030 0.000000066 0.000000066 11 6 0.000000174 -0.000000385 -0.000001535 12 6 0.000000394 -0.000001623 0.000001385 13 6 -0.000000075 0.000000339 0.000000428 14 6 -0.000000005 0.000001052 -0.000002814 15 6 0.000000460 -0.000001446 -0.000002074 16 6 0.000000368 -0.000000807 -0.000000223 17 6 -0.000000417 0.000001920 0.000000396 18 6 0.000000527 -0.000000927 -0.000001406 19 6 -0.000000106 -0.000000633 -0.000000203 20 6 -0.000000223 0.000002294 0.000000423 21 6 0.000000154 -0.000001694 0.000003878 22 6 0.000000506 -0.000003163 -0.000001868 23 6 -0.000000215 0.000000922 0.000000423 24 6 0.000000167 -0.000000267 -0.000001305 25 6 0.000000043 0.000000316 0.000005092 26 6 0.000000160 -0.000001151 -0.000001703 27 6 -0.000000118 0.000001308 -0.000000798 28 6 0.000000137 -0.000000291 -0.000001479 29 6 -0.000000319 0.000002080 -0.000000696 30 6 -0.000000107 0.000001326 -0.000000934 31 6 -0.000000247 0.000002032 -0.000000811 32 1 0.000000335 -0.000001416 -0.000001998 33 1 0.000000144 -0.000001416 0.000001642 34 1 0.000000308 -0.000002611 0.000000902 35 1 -0.000000185 0.000001982 -0.000002397 36 1 -0.000000043 0.000001455 -0.000002798 37 1 0.000000171 0.000000644 -0.000004064 38 1 -0.000000383 0.000001542 0.000001803 39 1 -0.000000495 0.000002926 0.000000661 40 1 0.000000298 -0.000001612 -0.000000253 41 1 -0.000000592 0.000003480 0.000000703 42 1 0.000000326 -0.000003145 0.000003095 43 1 0.000000721 -0.000003780 -0.000001864 44 1 -0.000000570 0.000001046 0.000006050 45 1 0.000000513 -0.000002328 -0.000002126 46 1 -0.000000285 0.000001912 -0.000000584 47 1 0.000000271 -0.000000949 -0.000001730 48 1 -0.000000501 0.000003334 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000093 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 30 DE= 4.73D-11 DEPred=-4.18D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00110 0.00274 0.00405 0.00487 0.00528 Eigenvalues --- 0.00804 0.00931 0.01272 0.01483 0.01508 Eigenvalues --- 0.01561 0.01804 0.01905 0.02083 0.02105 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02206 0.02212 0.02231 0.02237 Eigenvalues --- 0.02263 0.02273 0.02282 0.02313 0.02370 Eigenvalues --- 0.02449 0.02496 0.02515 0.02807 0.04037 Eigenvalues --- 0.04873 0.05126 0.05258 0.05640 0.05651 Eigenvalues --- 0.05719 0.05831 0.06721 0.06830 0.07051 Eigenvalues --- 0.07754 0.08341 0.08434 0.09237 0.12472 Eigenvalues --- 0.14530 0.14926 0.15898 0.15945 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16022 0.16087 0.16139 0.16451 0.17258 Eigenvalues --- 0.17482 0.19419 0.20431 0.20950 0.22010 Eigenvalues --- 0.22491 0.22744 0.23459 0.23969 0.24091 Eigenvalues --- 0.24347 0.24560 0.24887 0.24989 0.25018 Eigenvalues --- 0.25272 0.25562 0.25975 0.26876 0.27517 Eigenvalues --- 0.28282 0.29114 0.29531 0.30604 0.31479 Eigenvalues --- 0.32710 0.33389 0.33873 0.34108 0.34549 Eigenvalues --- 0.34563 0.34595 0.34631 0.34954 0.35147 Eigenvalues --- 0.35461 0.35495 0.35507 0.35583 0.35641 Eigenvalues --- 0.35673 0.35736 0.35928 0.36105 0.36313 Eigenvalues --- 0.37148 0.39789 0.40395 0.42033 0.42597 Eigenvalues --- 0.43025 0.43402 0.44387 0.45878 0.46145 Eigenvalues --- 0.46734 0.46926 0.47262 0.47523 0.47660 Eigenvalues --- 0.48017 0.49414 0.49674 0.50662 0.52515 Eigenvalues --- 0.53103 0.53388 0.54847 0.56818 0.60888 Eigenvalues --- 0.64575 0.66345 1.30029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.58872089D-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: 0.45815 0.54185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 -0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 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2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.611076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554421 2.612623 2 9 0 -3.554102 -0.918737 1.742614 3 9 0 -6.940548 -0.985281 -1.485632 4 8 0 -0.784114 0.303293 -1.225335 5 7 0 -2.199457 2.004272 0.782225 6 7 0 1.568146 -1.038738 0.239122 7 7 0 -1.991273 2.741559 -0.328102 8 7 0 -3.824341 3.467294 0.764388 9 7 0 8.693686 0.786827 -1.728489 10 6 0 -1.506138 -0.181091 -0.119024 11 6 0 -0.868133 -1.540065 0.288640 12 6 0 -1.384153 0.833184 1.043642 13 6 0 -2.976525 -0.398004 -0.489637 14 6 0 -0.782427 -2.491887 -0.907133 15 6 0 0.497501 -1.352356 0.898684 16 6 0 -3.934369 -0.761362 0.455059 17 6 0 -3.421659 -0.240922 -1.802846 18 6 0 2.667398 -0.934176 1.067762 19 6 0 -5.270292 -0.964678 0.156702 20 6 0 -4.753945 -0.436112 -2.156021 21 6 0 -3.301357 2.439534 1.411844 22 6 0 2.413736 -1.176042 2.390434 23 6 0 -5.653382 -0.794680 -1.165159 24 6 0 3.971994 -0.574263 0.481015 25 6 0 -2.989381 3.607821 -0.294052 26 6 0 5.156447 -0.667352 1.223894 27 6 0 4.031426 -0.129736 -0.846006 28 6 0 6.373273 -0.316144 0.661449 29 6 0 5.243935 0.222470 -1.419595 30 6 0 6.418293 0.131056 -0.664583 31 6 0 7.678707 0.494313 -1.253999 32 1 0 -1.521198 -1.971802 1.054360 33 1 0 -0.339196 1.142131 1.125795 34 1 0 -1.713611 0.407258 1.991248 35 1 0 -0.121856 -2.073039 -1.666944 36 1 0 -1.771679 -2.650008 -1.342609 37 1 0 -0.383982 -3.456964 -0.587148 38 1 0 -1.023633 1.239208 -1.344016 39 1 0 -2.696367 0.033105 -2.559919 40 1 0 -5.980225 -1.242323 0.925510 41 1 0 -5.096639 -0.315168 -3.176434 42 1 0 -3.668934 1.986836 2.322284 43 1 0 3.092688 -1.145376 3.229624 44 1 0 -3.111367 4.364554 -1.055553 45 1 0 5.134155 -1.028220 2.246414 46 1 0 3.113972 -0.062344 -1.418624 47 1 0 7.288015 -0.391332 1.238419 48 1 0 5.287271 0.568726 -2.446111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533279 4.239683 6.295226 0.000000 5 N 4.974421 3.361754 6.046367 2.987779 0.000000 6 N 2.561299 5.339692 8.681908 3.078768 4.873367 7 N 5.886138 4.486432 6.302741 2.864857 1.348984 8 N 7.043161 4.501913 5.882072 4.817975 2.186549 9 N 9.345890 12.843901 15.736220 9.503454 11.244839 10 C 3.802860 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350595 2.386870 3.818164 12 C 3.569222 2.875146 6.370052 2.406052 1.450692 13 C 4.988723 2.363833 4.129211 2.416554 2.827083 14 C 3.953724 4.144653 6.366081 2.813234 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307447 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218368 3.612100 3.610718 2.754330 3.635555 18 C 2.535282 6.258012 9.941582 4.324645 5.692300 19 C 6.533479 2.337207 2.342529 4.862466 4.316940 20 C 7.371679 4.107542 2.352072 4.143966 4.595016 21 C 5.818032 3.383973 5.776542 4.225488 1.341662 22 C 1.715563 6.008408 10.127335 5.048609 5.829432 23 C 7.477917 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638875 11.095955 5.128576 6.695251 25 C 7.008542 4.995663 6.174801 4.080490 2.086557 26 C 4.699586 8.729601 12.400803 6.498548 7.838493 27 C 4.972450 8.053801 11.023852 4.849828 6.784470 28 C 6.074762 10.004239 13.502427 7.427775 8.882039 29 C 6.290034 9.418459 12.244372 6.031719 7.964101 30 C 6.756560 10.312386 13.430524 7.226255 8.936878 31 C 8.190391 11.711208 14.695764 8.465025 10.198250 32 H 2.790079 2.390678 6.065818 3.303992 4.042680 33 H 3.268001 3.868238 7.411025 2.535629 2.078918 34 H 3.213954 2.281992 6.430298 3.349803 2.061126 35 H 4.399199 4.973712 6.907290 2.506104 5.190310 36 H 4.819696 3.961430 5.432217 3.116252 5.134222 37 H 3.893074 4.681885 7.064351 3.834961 5.915762 38 H 5.159819 4.537321 6.322839 0.973340 2.547309 39 H 6.417865 4.489265 4.494917 2.347515 3.911820 40 H 6.950554 2.580395 2.608046 5.832207 4.985491 41 H 8.324264 5.190448 2.589954 4.773590 5.426274 42 H 5.674335 2.965056 5.834138 4.872587 2.128720 43 H 2.451874 6.814864 11.087159 6.080698 6.626978 44 H 7.964948 5.994907 6.593052 4.683885 3.127289 45 H 4.425599 8.703540 12.638374 6.989412 8.069804 46 H 4.903150 7.429001 10.097014 3.919965 6.111233 47 H 6.776312 10.866640 14.499146 8.468284 9.795874 48 H 7.116029 9.895850 12.363536 6.198585 8.278529 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046925 2.253966 0.000000 9 N 7.614295 10.952187 13.042251 0.000000 10 C 3.211705 2.970009 4.411938 10.371289 0.000000 11 C 2.487818 4.469242 5.834308 10.045477 1.555651 12 C 3.587118 2.427380 3.601532 10.452258 1.547717 13 C 4.647114 3.294491 4.151133 11.795439 1.531810 14 C 2.991779 5.402365 6.896308 10.060880 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513732 4.081595 4.241382 12.908623 2.561756 17 C 5.450165 3.621611 4.528102 12.159085 2.551089 18 C 1.380554 6.096120 7.849054 6.862727 4.403861 19 C 6.839336 4.972243 4.701323 14.199098 3.854723 20 C 6.787393 4.590342 4.962815 13.509890 3.842218 21 C 6.098009 2.198852 1.322498 12.508964 3.526194 22 C 2.315602 6.491697 7.944696 7.762483 4.759487 23 C 7.360845 5.159137 5.023242 14.444959 4.320940 24 C 2.460230 6.870946 8.786201 5.387842 5.524904 25 C 6.530378 1.322039 1.355434 12.104117 4.072653 26 C 3.739466 8.069651 9.897524 4.831486 6.813950 27 C 2.841045 6.692195 8.788918 4.832755 5.585316 28 C 4.877473 8.960714 10.877331 3.508941 7.919122 29 C 4.225330 7.738566 9.875844 3.509230 6.886060 30 C 5.070406 8.811852 10.866645 2.596025 7.949319 31 C 6.474458 9.970753 12.051250 1.157967 9.279317 32 H 3.328553 4.934364 5.913740 10.940664 2.140959 33 H 3.029906 2.720542 4.205144 9.479774 2.159223 34 H 3.991338 3.302339 3.914612 11.058586 2.200556 35 H 2.749360 5.335501 7.093311 9.268031 2.809227 36 H 4.031439 5.490578 6.787801 11.022005 2.768252 37 H 3.215796 6.408758 7.849081 10.085459 3.494241 38 H 3.796405 2.055594 4.153757 9.735438 1.936663 39 H 5.212442 3.579649 4.910906 11.445203 2.724058 40 H 7.582248 5.775344 5.182113 15.049412 4.715371 41 H 7.523892 5.205754 5.608551 13.909853 4.717778 42 H 6.396927 3.226252 2.154750 13.064576 3.916322 43 H 3.358377 7.322044 8.671758 7.725766 5.769964 44 H 7.264269 2.101882 2.150719 12.353633 4.910879 45 H 4.092157 8.462334 10.132162 5.636001 7.099748 46 H 2.468005 5.925761 8.084805 5.652460 4.800883 47 H 5.842484 9.918375 11.772771 3.488052 8.900785 48 H 4.860690 7.885707 10.086152 3.488009 7.219970 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845130 4.493056 17 C 3.547194 3.661642 1.395470 3.582554 4.888084 18 C 3.670709 4.420318 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721718 4.817099 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431147 6.003464 5.391946 22 C 3.914168 4.502754 6.160768 4.777118 2.434822 23 C 5.056456 5.074944 2.789130 5.164619 6.511821 24 C 4.939293 5.566487 7.018201 5.311192 3.584966 25 C 5.598210 3.473441 4.010618 6.515593 6.179346 26 C 6.158887 6.712939 8.315886 6.568137 4.720251 27 C 5.223230 5.816055 7.022133 5.362525 4.126424 28 C 7.353565 7.851413 9.420744 7.641882 5.971157 29 C 6.586499 7.097328 8.296129 6.629283 5.512090 30 C 7.536131 8.018053 9.411328 7.667400 6.300801 31 C 8.920028 9.355716 10.719815 8.979337 7.721007 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721355 1.089914 2.897963 4.203898 3.029678 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764321 3.749634 39 H 3.732505 3.917611 2.133168 3.573577 4.907364 40 H 5.160208 5.044359 3.426038 5.651292 6.478716 41 H 5.602444 5.736750 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751506 6.230571 5.525940 43 H 4.949067 5.360534 7.157291 5.826008 3.494441 44 H 6.457823 4.456508 4.797958 7.242705 7.037474 45 H 6.334219 6.884754 8.582906 6.862443 4.839422 46 H 4.577726 5.205560 6.170076 4.620198 3.725584 47 H 8.291225 8.760358 10.408986 8.610909 6.866591 48 H 7.057964 7.533672 8.547086 6.969723 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400276 4.187307 6.864863 4.128044 4.807183 22 C 6.649517 7.246370 1.368321 8.004906 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745530 1.475053 9.256212 9.116746 25 C 4.532541 4.156458 7.381288 5.129667 4.788946 26 C 9.123754 9.106420 2.508175 10.485428 10.473450 27 C 8.096025 7.515077 2.483990 9.392791 8.887787 28 C 10.319317 10.100450 3.778964 11.672531 11.479003 29 C 9.419316 8.686433 3.763419 10.697804 10.046574 30 C 10.451201 9.912550 4.266726 11.768524 11.285608 31 C 11.805132 11.138219 5.704768 13.107071 12.500007 32 H 2.765452 3.843349 4.315226 3.984445 4.807863 33 H 4.122917 4.471169 3.654315 5.449174 5.722864 34 H 2.942332 4.211023 4.673917 4.230573 5.211021 35 H 4.556166 3.776747 4.068853 5.573198 4.937101 36 H 3.387598 2.956002 5.334732 4.162759 3.802221 37 H 4.577960 4.587846 4.291166 5.535416 5.539268 38 H 3.963752 2.855141 4.915687 5.014317 4.169085 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333103 4.694758 7.089092 3.995689 5.206068 43 H 7.564735 8.281335 2.213397 8.911506 9.543473 44 H 5.406875 4.676017 8.122754 5.876328 5.191867 45 H 9.247611 9.498331 2.735500 10.612420 10.840044 46 H 7.326557 6.549350 2.672384 8.578563 7.911231 47 H 11.255775 11.134137 4.655524 12.617841 12.511315 48 H 9.758308 8.770107 4.633547 10.981261 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757426 8.824175 0.000000 24 C 7.927866 2.536964 9.767617 0.000000 25 C 2.091005 7.699706 5.218979 8.157898 0.000000 26 C 9.012354 3.023582 11.071413 1.401236 9.323935 27 C 8.091276 3.766460 9.712853 1.400757 7.972812 28 C 10.087384 4.405309 12.173986 2.421843 10.196557 29 C 9.271161 4.947947 10.947641 2.421762 8.973011 30 C 10.203539 5.203663 12.117462 2.791817 10.036409 31 C 11.465270 6.617544 13.394551 4.229875 11.154530 32 H 4.770393 4.231079 4.835993 5.697104 5.925029 33 H 3.246457 3.814690 6.102482 4.684881 3.888326 34 H 2.643254 4.438601 5.189350 5.964083 4.134463 35 H 6.320718 4.867869 5.699453 4.860007 6.509970 36 H 5.985847 5.798783 4.305967 6.373704 6.460859 37 H 6.875736 4.679298 5.931984 5.331554 7.535596 38 H 3.771415 5.620947 5.059966 5.619227 3.252217 39 H 4.683141 7.216728 3.372613 7.354129 4.242476 40 H 4.579184 8.521090 2.162894 9.984515 5.827210 41 H 5.644795 9.388123 2.141289 9.781829 5.304574 42 H 1.081180 6.856187 4.882328 8.266394 3.151920 43 H 7.552464 1.079888 9.794429 2.941803 8.485324 44 H 3.135258 8.549841 5.752525 8.770802 1.080467 45 H 9.158586 2.728237 11.316551 2.161789 9.692197 46 H 7.444958 4.029836 8.801537 2.146367 7.210110 47 H 10.962603 5.069665 13.168888 3.406335 11.134026 48 H 9.599389 5.890126 11.099441 3.406529 9.075815 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805973 6.151116 8.075782 7.530093 8.391203 33 H 5.786703 4.960643 6.884723 6.204525 7.063382 34 H 6.995807 6.429916 8.227354 7.750834 8.559064 35 H 6.180080 4.658339 7.120028 5.841426 6.973974 36 H 7.649627 6.346213 8.706516 7.581286 8.675810 37 H 6.462056 5.534734 7.555412 6.775297 7.690957 38 H 6.958629 5.260765 7.820181 6.349951 7.554594 39 H 8.744973 6.944582 9.631072 8.024001 9.310151 40 H 11.155496 10.227868 12.390983 11.559710 12.575285 41 H 11.163006 9.422678 12.094967 10.502524 11.794158 42 H 9.281084 8.591478 10.435900 9.826183 10.682576 43 H 2.917287 4.303895 4.247986 5.302273 5.277668 44 H 9.943476 8.441686 10.715196 9.332763 10.435026 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388674 3.331488 0.000000 34 H 9.937547 2.564119 1.782712 0.000000 35 H 8.222567 3.061683 4.264264 4.697651 0.000000 36 H 9.960141 2.503630 4.746087 4.523809 1.777639 37 H 9.003568 2.488678 4.907938 4.832003 1.774801 38 H 8.734627 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296940 4.513389 4.671072 3.444031 40 H 13.940322 4.520140 6.127556 4.696904 6.459984 41 H 12.944516 5.781682 6.577702 6.218659 5.487908 42 H 11.991096 4.678805 3.637619 2.535338 6.706585 43 H 6.619896 5.167465 4.629968 5.200457 5.930450 44 H 11.464897 6.865114 4.777785 5.186223 7.124155 45 H 4.587564 6.826790 5.993645 7.001257 6.635637 46 H 4.601497 5.589856 4.455244 5.929023 3.817741 47 H 2.673790 8.951759 7.780651 9.068283 8.134830 48 H 2.673132 8.066153 6.689128 8.290270 6.069982 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088040 4.628124 2.393980 0.000000 40 H 4.983754 6.205700 5.989703 4.955669 0.000000 41 H 4.457550 6.227714 4.728976 2.502537 4.297242 42 H 6.207362 6.992186 4.582392 5.347790 4.209574 43 H 6.843340 5.656715 6.599130 8.271685 9.361415 44 H 7.147115 8.296637 3.769567 4.603997 6.602426 45 H 7.949958 6.661660 7.480025 9.249017 11.194645 46 H 5.529139 4.944743 4.338131 5.922137 9.465291 47 H 9.687176 8.461107 8.855005 10.690902 13.299183 48 H 7.836245 7.198961 6.441403 8.002394 11.899756 41 42 43 44 45 41 H 0.000000 42 H 6.129720 0.000000 43 H 10.430336 7.506899 0.000000 44 H 5.508107 4.168238 9.338756 0.000000 45 H 11.601072 9.305412 2.268924 10.391036 0.000000 46 H 8.400474 8.012574 4.772800 7.647490 4.294946 47 H 13.148246 11.264331 4.704705 11.663100 2.461867 48 H 10.447020 10.245108 6.322050 9.320895 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874264593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3371 2497. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000564 -0.000003026 -0.000001960 2 9 0.000000388 -0.000002420 -0.000000342 3 9 -0.000000210 0.000001262 0.000000226 4 8 -0.000000255 0.000001391 0.000000613 5 7 0.000000072 -0.000001197 0.000003052 6 7 0.000000075 -0.000000176 -0.000001414 7 7 -0.000000288 0.000000212 0.000003742 8 7 -0.000000101 -0.000001329 0.000004973 9 7 -0.000000379 0.000002760 -0.000000589 10 6 0.000000025 -0.000000032 0.000000197 11 6 0.000000207 -0.000000446 -0.000001579 12 6 0.000000155 -0.000001439 0.000001399 13 6 -0.000000073 0.000000362 0.000000180 14 6 0.000000002 0.000001024 -0.000002801 15 6 0.000000256 -0.000001188 -0.000001658 16 6 0.000000126 -0.000000905 -0.000000013 17 6 -0.000000352 0.000001934 0.000000436 18 6 0.000000304 -0.000001062 -0.000001513 19 6 0.000000100 -0.000000613 -0.000000077 20 6 -0.000000392 0.000002252 0.000000488 21 6 0.000000026 -0.000001894 0.000003719 22 6 0.000000574 -0.000002865 -0.000001823 23 6 -0.000000149 0.000000992 0.000000213 24 6 0.000000116 -0.000000300 -0.000001354 25 6 -0.000000392 0.000000226 0.000005255 26 6 0.000000298 -0.000001112 -0.000001693 27 6 -0.000000143 0.000001319 -0.000000841 28 6 0.000000134 -0.000000349 -0.000001475 29 6 -0.000000314 0.000002101 -0.000000614 30 6 -0.000000126 0.000001283 -0.000000951 31 6 -0.000000297 0.000002095 -0.000000748 32 1 0.000000356 -0.000001422 -0.000002030 33 1 0.000000121 -0.000001416 0.000001576 34 1 0.000000340 -0.000002597 0.000000942 35 1 -0.000000164 0.000002009 -0.000002408 36 1 -0.000000063 0.000001480 -0.000002800 37 1 0.000000149 0.000000673 -0.000004056 38 1 -0.000000362 0.000001570 0.000001824 39 1 -0.000000481 0.000002909 0.000000663 40 1 0.000000273 -0.000001612 -0.000000263 41 1 -0.000000583 0.000003479 0.000000702 42 1 0.000000291 -0.000003155 0.000003250 43 1 0.000000715 -0.000003748 -0.000001876 44 1 -0.000000529 0.000001004 0.000006066 45 1 0.000000503 -0.000002384 -0.000002121 46 1 -0.000000263 0.000001955 -0.000000557 47 1 0.000000260 -0.000000985 -0.000001756 48 1 -0.000000516 0.000003378 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000020 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 31 DE= -5.73D-11 DEPred=-4.61D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00266 0.00389 0.00482 0.00529 Eigenvalues --- 0.00799 0.00932 0.01264 0.01456 0.01506 Eigenvalues --- 0.01570 0.01805 0.01905 0.02083 0.02105 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02207 0.02212 0.02229 0.02237 Eigenvalues --- 0.02262 0.02272 0.02282 0.02315 0.02361 Eigenvalues --- 0.02442 0.02498 0.02516 0.02805 0.04038 Eigenvalues --- 0.04874 0.05131 0.05260 0.05641 0.05651 Eigenvalues --- 0.05719 0.05823 0.06687 0.06799 0.07059 Eigenvalues --- 0.07725 0.08350 0.08434 0.09239 0.12492 Eigenvalues --- 0.14422 0.14890 0.15904 0.15943 0.15998 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16012 Eigenvalues --- 0.16022 0.16085 0.16148 0.16447 0.17259 Eigenvalues --- 0.17445 0.19224 0.20364 0.21070 0.22020 Eigenvalues --- 0.22495 0.22745 0.23453 0.23963 0.24086 Eigenvalues --- 0.24346 0.24524 0.24879 0.24990 0.25008 Eigenvalues --- 0.25275 0.25547 0.25981 0.26860 0.27534 Eigenvalues --- 0.28213 0.29186 0.29544 0.30623 0.31466 Eigenvalues --- 0.32707 0.33369 0.33900 0.34106 0.34552 Eigenvalues --- 0.34561 0.34595 0.34658 0.34956 0.35130 Eigenvalues --- 0.35463 0.35498 0.35506 0.35582 0.35639 Eigenvalues --- 0.35674 0.35730 0.35931 0.36102 0.36318 Eigenvalues --- 0.37125 0.39732 0.40378 0.42024 0.42579 Eigenvalues --- 0.42993 0.43336 0.44371 0.45885 0.46100 Eigenvalues --- 0.46732 0.46886 0.47268 0.47511 0.47666 Eigenvalues --- 0.48038 0.49405 0.49559 0.50680 0.52570 Eigenvalues --- 0.53138 0.53356 0.54824 0.56829 0.60777 Eigenvalues --- 0.64496 0.66382 1.30018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.67876648D-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= 1.35143486D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 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2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 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-3.13327 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 0.00000 0.00000 -0.00000 -0.00000 -3.12009 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 -0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.467207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554413 2.612623 2 9 0 -3.554104 -0.918739 1.742612 3 9 0 -6.940546 -0.985281 -1.485639 4 8 0 -0.784113 0.303298 -1.225332 5 7 0 -2.199461 2.004271 0.782231 6 7 0 1.568147 -1.038737 0.239122 7 7 0 -1.991278 2.741562 -0.328094 8 7 0 -3.824348 3.467289 0.764397 9 7 0 8.693689 0.786815 -1.728494 10 6 0 -1.506138 -0.181089 -0.119023 11 6 0 -0.868132 -1.540063 0.288639 12 6 0 -1.384156 0.833184 1.043646 13 6 0 -2.976524 -0.398002 -0.489638 14 6 0 -0.782425 -2.491883 -0.907136 15 6 0 0.497501 -1.352354 0.898683 16 6 0 -3.934370 -0.761363 0.455056 17 6 0 -3.421656 -0.240918 -1.802847 18 6 0 2.667398 -0.934174 1.067762 19 6 0 -5.270292 -0.964679 0.156697 20 6 0 -4.753942 -0.436109 -2.156024 21 6 0 -3.301363 2.439529 1.411850 22 6 0 2.413736 -1.176038 2.390433 23 6 0 -5.653380 -0.794679 -1.165164 24 6 0 3.971996 -0.574262 0.481014 25 6 0 -2.989387 3.607821 -0.294042 26 6 0 5.156447 -0.667338 1.223897 27 6 0 4.031430 -0.129752 -0.846012 28 6 0 6.373273 -0.316133 0.661452 29 6 0 5.243939 0.222451 -1.419602 30 6 0 6.418295 0.131050 -0.664586 31 6 0 7.678710 0.494303 -1.254003 32 1 0 -1.521196 -1.971802 1.054359 33 1 0 -0.339198 1.142132 1.125800 34 1 0 -1.713612 0.407255 1.991250 35 1 0 -0.121855 -2.073034 -1.666946 36 1 0 -1.771677 -2.650005 -1.342611 37 1 0 -0.383979 -3.456961 -0.587152 38 1 0 -1.023635 1.239213 -1.344012 39 1 0 -2.696364 0.033110 -2.559918 40 1 0 -5.980226 -1.242326 0.925504 41 1 0 -5.096635 -0.315164 -3.176437 42 1 0 -3.668939 1.986827 2.322289 43 1 0 3.092688 -1.145372 3.229624 44 1 0 -3.111375 4.364556 -1.055541 45 1 0 5.134153 -1.028193 2.246422 46 1 0 3.113977 -0.062370 -1.418634 47 1 0 7.288013 -0.391311 1.238425 48 1 0 5.287277 0.568694 -2.446123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533276 4.239683 6.295225 0.000000 5 N 4.974415 3.361752 6.046366 2.987780 0.000000 6 N 2.561299 5.339695 8.681908 3.078768 4.873370 7 N 5.886133 4.486429 6.302739 2.864858 1.348984 8 N 7.043155 4.501909 5.882069 4.817976 2.186550 9 N 9.345890 12.843906 15.736219 9.503457 11.244850 10 C 3.802857 2.864259 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569217 2.875146 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953726 4.144653 6.366080 2.813235 5.007729 15 C 1.744948 4.161219 7.819481 2.982476 4.307447 16 C 5.222684 1.351728 3.585183 3.725765 3.281110 17 C 6.218366 3.612100 3.610718 2.754329 3.635556 18 C 2.535282 6.258015 9.941582 4.324644 5.692302 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371679 4.107542 2.352072 4.143966 4.595016 21 C 5.818026 3.383969 5.776541 4.225489 1.341662 22 C 1.715563 6.008410 10.127335 5.048607 5.829431 23 C 7.477917 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638879 11.095955 5.128577 6.695255 25 C 7.008536 4.995660 6.174800 4.080491 2.086557 26 C 4.699586 8.729602 12.400803 6.498547 7.838491 27 C 4.972450 8.053807 11.023852 4.849832 6.784485 28 C 6.074763 10.004242 13.502427 7.427774 8.882040 29 C 6.290035 9.418464 12.244372 6.031723 7.964117 30 C 6.756561 10.312390 13.430523 7.226257 8.936887 31 C 8.190392 11.711212 14.695764 8.465027 10.198260 32 H 2.790080 2.390679 6.065819 3.303992 4.042679 33 H 3.267994 3.868238 7.411025 2.535628 2.078918 34 H 3.213948 2.281993 6.430300 3.349803 2.061125 35 H 4.399201 4.973712 6.907287 2.506105 5.190311 36 H 4.819698 3.961430 5.432216 3.116254 5.134222 37 H 3.893078 4.681886 7.064351 3.834961 5.915762 38 H 5.159815 4.537320 6.322837 0.973340 2.547310 39 H 6.417863 4.489265 4.494917 2.347515 3.911822 40 H 6.950555 2.580395 2.608045 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773589 5.426274 42 H 5.674329 2.965051 5.834138 4.872587 2.128720 43 H 2.451874 6.814867 11.087160 6.080696 6.626977 44 H 7.964942 5.994904 6.593049 4.683886 3.127289 45 H 4.425599 8.703541 12.638374 6.989408 8.069795 46 H 4.903150 7.429007 10.097014 3.919973 6.111255 47 H 6.776312 10.866641 14.499146 8.468282 9.795871 48 H 7.116030 9.895856 12.363536 6.198592 8.278550 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046928 2.253966 0.000000 9 N 7.614295 10.952199 13.042266 0.000000 10 C 3.211706 2.970010 4.411938 10.371292 0.000000 11 C 2.487817 4.469242 5.834307 10.045476 1.555651 12 C 3.587121 2.427380 3.601532 10.452265 1.547717 13 C 4.647114 3.294491 4.151131 11.795441 1.531810 14 C 2.991778 5.402366 6.896307 10.060876 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513733 4.081594 4.241379 12.908625 2.561756 17 C 5.450165 3.621611 4.528102 12.159085 2.551089 18 C 1.380554 6.096122 7.849056 6.862727 4.403862 19 C 6.839337 4.972241 4.701319 14.199100 3.854723 20 C 6.787393 4.590341 4.962814 13.509889 3.842218 21 C 6.098012 2.198852 1.322498 12.508976 3.526194 22 C 2.315602 6.491696 7.944695 7.762484 4.759486 23 C 7.360845 5.159135 5.023240 14.444959 4.320940 24 C 2.460230 6.870951 8.786206 5.387842 5.524905 25 C 6.530382 1.322039 1.355434 12.104131 4.072653 26 C 3.739466 8.069649 9.897523 4.831486 6.813949 27 C 2.841044 6.692211 8.788935 4.832755 5.585321 28 C 4.877474 8.960715 10.877333 3.508941 7.919122 29 C 4.225329 7.738583 9.875862 3.509230 6.886065 30 C 5.070406 8.811862 10.866656 2.596025 7.949321 31 C 6.474458 9.970764 12.051263 1.157967 9.279319 32 H 3.328553 4.934364 5.913738 10.940663 2.140959 33 H 3.029910 2.720542 4.205145 9.479783 2.159223 34 H 3.991340 3.302339 3.914612 11.058593 2.200556 35 H 2.749359 5.335503 7.093311 9.268028 2.809227 36 H 4.031438 5.490579 6.787800 11.022002 2.768253 37 H 3.215794 6.408759 7.849080 10.085452 3.494241 38 H 3.796406 2.055596 4.153758 9.735444 1.936663 39 H 5.212441 3.579650 4.910907 11.445201 2.724057 40 H 7.582249 5.775342 5.182108 15.049415 4.715371 41 H 7.523891 5.205754 5.608551 13.909850 4.717778 42 H 6.396929 3.226252 2.154750 13.064587 3.916322 43 H 3.358377 7.322043 8.671758 7.725768 5.769964 44 H 7.264272 2.101882 2.150719 12.353648 4.910880 45 H 4.092159 8.462325 10.132152 5.636000 7.099745 46 H 2.468003 5.925786 8.084830 5.652460 4.800890 47 H 5.842485 9.918372 11.772768 3.488052 8.900784 48 H 4.860689 7.885731 10.086179 3.488009 7.219976 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901756 3.061488 0.000000 15 C 1.507429 2.887598 3.860969 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845129 4.493057 17 C 3.547194 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420319 5.879357 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858502 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797850 2.528162 3.431146 6.003463 5.391946 22 C 3.914168 4.502754 6.160768 4.777118 2.434822 23 C 5.056456 5.074944 2.789130 5.164618 6.511821 24 C 4.939292 5.566490 7.018202 5.311191 3.584966 25 C 5.598210 3.473441 4.010617 6.515594 6.179347 26 C 6.158888 6.712938 8.315886 6.568140 4.720252 27 C 5.223228 5.816066 7.022135 5.362518 4.126423 28 C 7.353566 7.851414 9.420744 7.641883 5.971158 29 C 6.586498 7.097339 8.296132 6.629276 5.512089 30 C 7.536131 8.018059 9.411330 7.667397 6.300801 31 C 8.920027 9.355723 10.719817 8.979334 7.721007 32 H 1.095088 2.808351 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640854 34 H 2.721354 1.089914 2.897964 4.203897 3.029678 35 H 2.159930 4.169749 3.512964 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687788 3.764322 3.749634 39 H 3.732504 3.917612 2.133168 3.573576 4.907363 40 H 5.160208 5.044359 3.426038 5.651291 6.478717 41 H 5.602444 5.736751 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751505 6.230569 5.525940 43 H 4.949067 5.360533 7.157291 5.826009 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334221 6.884747 8.582905 6.862450 4.839424 46 H 4.577723 5.205577 6.170080 4.620186 3.725582 47 H 8.291226 8.760356 10.408985 8.610912 6.866591 48 H 7.057962 7.533687 8.547089 6.969713 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767391 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400273 4.187308 6.864865 4.128041 4.807183 22 C 6.649518 7.246369 1.368321 8.004907 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745530 1.475053 9.256213 9.116745 25 C 4.532539 4.156459 7.381291 5.129664 4.788946 26 C 9.123754 9.106419 2.508175 10.485428 10.473449 27 C 8.096028 7.515077 2.483990 9.392793 8.887786 28 C 10.319318 10.100449 3.778964 11.672532 11.479002 29 C 9.419319 8.686434 3.763419 10.697806 10.046574 30 C 10.451204 9.912550 4.266726 11.768525 11.285607 31 C 11.805134 11.138219 5.704768 13.107073 12.500006 32 H 2.765453 3.843349 4.315226 3.984446 4.807864 33 H 4.122917 4.471169 3.654317 5.449174 5.722864 34 H 2.942333 4.211024 4.673919 4.230574 5.211022 35 H 4.556165 3.776745 4.068853 5.573197 4.937099 36 H 3.387597 2.956002 5.334732 4.162758 3.802221 37 H 4.577960 4.587846 4.291165 5.535416 5.539267 38 H 3.963751 2.855140 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333101 4.694758 7.089094 3.995687 5.206068 43 H 7.564736 8.281334 2.213397 8.911507 9.543472 44 H 5.406872 4.676017 8.122756 5.876325 5.191866 45 H 9.247610 9.498330 2.735500 10.612420 10.840043 46 H 7.326561 6.549352 2.672384 8.578566 7.911231 47 H 11.255775 11.134136 4.655524 12.617841 12.511314 48 H 9.758312 8.770108 4.633547 10.981264 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757424 8.824175 0.000000 24 C 7.927871 2.536964 9.767617 0.000000 25 C 2.091005 7.699705 5.218977 8.157903 0.000000 26 C 9.012352 3.023581 11.071413 1.401236 9.323934 27 C 8.091292 3.766461 9.712854 1.400757 7.972829 28 C 10.087386 4.405309 12.173985 2.421843 10.196558 29 C 9.271178 4.947948 10.947641 2.421762 8.973031 30 C 10.203549 5.203663 12.117462 2.791817 10.036420 31 C 11.465281 6.617545 13.394551 4.229876 11.154543 32 H 4.770391 4.231079 4.835994 5.697104 5.925029 33 H 3.246457 3.814690 6.102482 4.684885 3.888326 34 H 2.643254 4.438600 5.189351 5.964086 4.134463 35 H 6.320718 4.867870 5.699451 4.860006 6.509971 36 H 5.985846 5.798783 4.305966 6.373703 6.460860 37 H 6.875735 4.679298 5.931984 5.331551 7.535596 38 H 3.771416 5.620946 5.059965 5.619229 3.252219 39 H 4.683142 7.216727 3.372613 7.354127 4.242478 40 H 4.579180 8.521092 2.162894 9.984517 5.827207 41 H 5.644796 9.388122 2.141289 9.781827 5.304575 42 H 1.081180 6.856187 4.882327 8.266399 3.151920 43 H 7.552463 1.079888 9.794430 2.941803 8.485323 44 H 3.135258 8.549840 5.752523 8.770807 1.080467 45 H 9.158577 2.728235 11.316551 2.161789 9.692187 46 H 7.444980 4.029837 8.801538 2.146367 7.210137 47 H 10.962601 5.069664 13.168888 3.406335 11.134023 48 H 9.599412 5.890127 11.099442 3.406529 9.075842 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805974 6.151115 8.075782 7.530092 8.391202 33 H 5.786702 4.960658 6.884724 6.204539 7.063390 34 H 6.995805 6.429926 8.227355 7.750844 8.559069 35 H 6.180083 4.658332 7.120030 5.841419 6.973971 36 H 7.649629 6.346207 8.706517 7.581280 8.675807 37 H 6.462059 5.534723 7.555412 6.775286 7.690952 38 H 6.958628 5.260775 7.820181 6.349960 7.554599 39 H 8.744971 6.944581 9.631070 8.024000 9.310149 40 H 11.155497 10.227871 12.390984 11.559713 12.575288 41 H 11.163004 9.422677 12.094966 10.502522 11.794156 42 H 9.281082 8.591492 10.435901 9.826198 10.682585 43 H 2.917286 4.303898 4.247986 5.302276 5.277669 44 H 9.943474 8.441704 10.715198 9.332783 10.435038 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388682 3.331487 0.000000 34 H 9.937553 2.564118 1.782712 0.000000 35 H 8.222564 3.061683 4.264265 4.697651 0.000000 36 H 9.960138 2.503630 4.746088 4.523808 1.777639 37 H 9.003562 2.488678 4.907938 4.832002 1.774801 38 H 8.734632 4.038609 2.564732 3.506023 3.447966 39 H 10.467104 4.296940 4.513389 4.671073 3.444029 40 H 13.940325 4.520141 6.127557 4.696906 6.459982 41 H 12.944514 5.781682 6.577702 6.218660 5.487905 42 H 11.991106 4.678802 3.637619 2.535338 6.706584 43 H 6.619898 5.167465 4.629967 5.200456 5.930451 44 H 11.464910 6.865113 4.777785 5.186223 7.124156 45 H 4.587563 6.826792 5.993637 7.001251 6.635644 46 H 4.601497 5.589853 4.455265 5.929037 3.817727 47 H 2.673790 8.951760 7.780648 9.068281 8.134834 48 H 2.673132 8.066151 6.689146 8.290283 6.069971 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799587 0.000000 39 H 3.088040 4.628124 2.393979 0.000000 40 H 4.983752 6.205700 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502537 4.297242 42 H 6.207359 6.992184 4.582393 5.347791 4.209571 43 H 6.843340 5.656716 6.599129 8.271683 9.361417 44 H 7.147116 8.296638 3.769568 4.603999 6.602422 45 H 7.949964 6.661669 7.480020 9.249015 11.194646 46 H 5.529128 4.944725 4.338147 5.922137 9.465295 47 H 9.687179 8.461111 8.855003 10.690899 13.299184 48 H 7.836236 7.198945 6.441417 8.002394 11.899759 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.430335 7.506899 0.000000 44 H 5.508107 4.168238 9.338755 0.000000 45 H 11.601071 9.305404 2.268920 10.391027 0.000000 46 H 8.400472 8.012594 4.772803 7.647517 4.294946 47 H 13.148244 11.264329 4.704704 11.663096 2.461867 48 H 10.447018 10.245128 6.322052 9.320924 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873942967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000645 -0.000003318 -0.000001923 2 9 0.000000411 -0.000002427 -0.000000324 3 9 -0.000000230 0.000001270 0.000000227 4 8 -0.000000267 0.000001419 0.000000635 5 7 -0.000000116 -0.000001117 0.000003054 6 7 0.000000107 -0.000000281 -0.000001481 7 7 -0.000000179 0.000000291 0.000003809 8 7 -0.000000002 -0.000001232 0.000005239 9 7 -0.000000436 0.000002759 -0.000000559 10 6 -0.000000002 -0.000000002 0.000000182 11 6 0.000000159 -0.000000407 -0.000001612 12 6 0.000000132 -0.000001448 0.000001372 13 6 -0.000000082 0.000000347 0.000000210 14 6 0.000000009 0.000001052 -0.000002791 15 6 0.000000302 -0.000000945 -0.000001646 16 6 0.000000176 -0.000000869 -0.000000082 17 6 -0.000000333 0.000001920 0.000000456 18 6 0.000000287 -0.000001182 -0.000001570 19 6 0.000000045 -0.000000613 -0.000000108 20 6 -0.000000378 0.000002260 0.000000477 21 6 0.000000030 -0.000002033 0.000003713 22 6 0.000000514 -0.000002652 -0.000001749 23 6 -0.000000138 0.000000967 0.000000255 24 6 0.000000176 -0.000000321 -0.000001341 25 6 -0.000000415 0.000000011 0.000004984 26 6 0.000000225 -0.000001160 -0.000001704 27 6 -0.000000184 0.000001330 -0.000000775 28 6 0.000000117 -0.000000407 -0.000001379 29 6 -0.000000392 0.000002146 -0.000000670 30 6 -0.000000191 0.000001278 -0.000000932 31 6 -0.000000085 0.000002141 -0.000000850 32 1 0.000000340 -0.000001457 -0.000002013 33 1 0.000000111 -0.000001406 0.000001574 34 1 0.000000342 -0.000002578 0.000000936 35 1 -0.000000166 0.000002006 -0.000002403 36 1 -0.000000053 0.000001492 -0.000002787 37 1 0.000000153 0.000000666 -0.000004053 38 1 -0.000000331 0.000001545 0.000001828 39 1 -0.000000499 0.000002900 0.000000673 40 1 0.000000277 -0.000001610 -0.000000259 41 1 -0.000000585 0.000003480 0.000000697 42 1 0.000000306 -0.000003122 0.000003216 43 1 0.000000695 -0.000003723 -0.000001886 44 1 -0.000000536 0.000001050 0.000006041 45 1 0.000000513 -0.000002390 -0.000002149 46 1 -0.000000261 0.000001964 -0.000000563 47 1 0.000000295 -0.000000991 -0.000001756 48 1 -0.000000503 0.000003399 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000035 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 32 DE= 1.55D-11 DEPred=-1.47D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00177 0.00249 0.00383 0.00504 0.00524 Eigenvalues --- 0.00805 0.00932 0.01254 0.01449 0.01505 Eigenvalues --- 0.01566 0.01806 0.01907 0.02083 0.02105 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02207 0.02212 0.02227 0.02237 Eigenvalues --- 0.02262 0.02273 0.02282 0.02316 0.02360 Eigenvalues --- 0.02441 0.02498 0.02513 0.02805 0.04037 Eigenvalues --- 0.04872 0.05131 0.05260 0.05641 0.05647 Eigenvalues --- 0.05719 0.05832 0.06627 0.06818 0.07014 Eigenvalues --- 0.07734 0.08344 0.08429 0.09239 0.12483 Eigenvalues --- 0.14390 0.14894 0.15903 0.15946 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16021 0.16083 0.16135 0.16439 0.17262 Eigenvalues --- 0.17404 0.19232 0.20388 0.21029 0.22015 Eigenvalues --- 0.22489 0.22741 0.23445 0.23963 0.24078 Eigenvalues --- 0.24320 0.24463 0.24875 0.24990 0.25015 Eigenvalues --- 0.25268 0.25553 0.25976 0.26901 0.27507 Eigenvalues --- 0.28233 0.29191 0.29541 0.30626 0.31463 Eigenvalues --- 0.32720 0.33348 0.33890 0.34095 0.34538 Eigenvalues --- 0.34562 0.34590 0.34637 0.34960 0.35123 Eigenvalues --- 0.35461 0.35498 0.35504 0.35580 0.35638 Eigenvalues --- 0.35673 0.35735 0.35929 0.36101 0.36317 Eigenvalues --- 0.37117 0.39743 0.40345 0.42034 0.42564 Eigenvalues --- 0.42981 0.43352 0.44339 0.45884 0.46080 Eigenvalues --- 0.46732 0.46876 0.47257 0.47513 0.47668 Eigenvalues --- 0.48031 0.49420 0.49606 0.50608 0.52550 Eigenvalues --- 0.53121 0.53335 0.54837 0.56824 0.60767 Eigenvalues --- 0.64433 0.66353 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.59626195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77154410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20383 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00625 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 -0.00001 -0.00001 3.12639 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02038 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0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.422945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554424 2.612624 2 9 0 -3.554097 -0.918724 1.742622 3 9 0 -6.940554 -0.985283 -1.485614 4 8 0 -0.784115 0.303280 -1.225344 5 7 0 -2.199449 2.004275 0.782209 6 7 0 1.568145 -1.038741 0.239124 7 7 0 -1.991268 2.741554 -0.328124 8 7 0 -3.824332 3.467298 0.764367 9 7 0 8.693682 0.786849 -1.728476 10 6 0 -1.506137 -0.181096 -0.119028 11 6 0 -0.868134 -1.540068 0.288642 12 6 0 -1.384147 0.833187 1.043631 13 6 0 -2.976526 -0.398008 -0.489636 14 6 0 -0.782429 -2.491895 -0.907128 15 6 0 0.497500 -1.352359 0.898686 16 6 0 -3.934368 -0.761357 0.455066 17 6 0 -3.421663 -0.240933 -1.802844 18 6 0 2.667396 -0.934179 1.067763 19 6 0 -5.270293 -0.964672 0.156715 20 6 0 -4.753951 -0.436123 -2.156013 21 6 0 -3.301347 2.439542 1.411828 22 6 0 2.413735 -1.176045 2.390435 23 6 0 -5.653386 -0.794682 -1.165146 24 6 0 3.971993 -0.574263 0.481017 25 6 0 -2.989375 3.607817 -0.294076 26 6 0 5.156451 -0.667398 1.223882 27 6 0 4.031419 -0.129687 -0.845987 28 6 0 6.373276 -0.316184 0.661441 29 6 0 5.243927 0.222526 -1.419573 30 6 0 6.418290 0.131067 -0.664575 31 6 0 7.678704 0.494329 -1.253988 32 1 0 -1.521199 -1.971802 1.054364 33 1 0 -0.339188 1.142132 1.125778 34 1 0 -1.713602 0.407268 1.991241 35 1 0 -0.121857 -2.073050 -1.666940 36 1 0 -1.771681 -2.650016 -1.342604 37 1 0 -0.383986 -3.456972 -0.587139 38 1 0 -1.023633 1.239195 -1.344030 39 1 0 -2.696373 0.033086 -2.559920 40 1 0 -5.980223 -1.242310 0.925528 41 1 0 -5.096649 -0.315186 -3.176426 42 1 0 -3.668921 1.986851 2.322273 43 1 0 3.092688 -1.145376 3.229625 44 1 0 -3.111363 4.364545 -1.055582 45 1 0 5.134163 -1.028308 2.246387 46 1 0 3.113960 -0.062260 -1.418595 47 1 0 7.288022 -0.391408 1.238398 48 1 0 5.287258 0.568822 -2.446076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533285 4.239683 6.295226 0.000000 5 N 4.974427 3.361753 6.046367 2.987779 0.000000 6 N 2.561299 5.339689 8.681909 3.078769 4.873362 7 N 5.886146 4.486430 6.302740 2.864857 1.348984 8 N 7.043166 4.501910 5.882069 4.817974 2.186549 9 N 9.345889 12.843893 15.736225 9.503454 11.244820 10 C 3.802863 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818165 12 C 3.569228 2.875145 6.370053 2.406052 1.450692 13 C 4.988723 2.363833 4.129211 2.416554 2.827083 14 C 3.953722 4.144658 6.366084 2.813231 5.007729 15 C 1.744948 4.161214 7.819480 2.982479 4.307446 16 C 5.222681 1.351728 3.585183 3.725765 3.281111 17 C 6.218368 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258007 9.941582 4.324648 5.692296 19 C 6.533475 2.337207 2.342529 4.862466 4.316940 20 C 7.371679 4.107543 2.352072 4.143967 4.595016 21 C 5.818036 3.383970 5.776540 4.225488 1.341662 22 C 1.715564 6.008402 10.127333 5.048615 5.829434 23 C 7.477914 3.588525 1.340086 4.991887 4.853456 24 C 3.981455 7.638869 11.095956 5.128578 6.695242 25 C 7.008549 4.995660 6.174799 4.080489 2.086557 26 C 4.699586 8.729599 12.400804 6.498557 7.838506 27 C 4.972448 8.053789 11.023854 4.849819 6.784433 28 C 6.074762 10.004237 13.502430 7.427782 8.882046 29 C 6.290032 9.418447 12.244375 6.031711 7.964064 30 C 6.756559 10.312379 13.430527 7.226255 8.936863 31 C 8.190390 11.711200 14.695769 8.465024 10.198233 32 H 2.790079 2.390679 6.065815 3.303992 4.042683 33 H 3.268010 3.868238 7.411025 2.535628 2.078918 34 H 3.213956 2.281992 6.430299 3.349803 2.061126 35 H 4.399197 4.973716 6.907296 2.506101 5.190309 36 H 4.819695 3.961438 5.432222 3.116246 5.134222 37 H 3.893071 4.681890 7.064354 3.834958 5.915762 38 H 5.159825 4.537321 6.322840 0.973340 2.547309 39 H 6.417867 4.489265 4.494917 2.347515 3.911822 40 H 6.950549 2.580395 2.608046 5.832207 4.985490 41 H 8.324264 5.190448 2.589954 4.773590 5.426275 42 H 5.674337 2.965054 5.834138 4.872587 2.128720 43 H 2.451875 6.814859 11.087157 6.080704 6.626980 44 H 7.964956 5.994905 6.593048 4.683884 3.127289 45 H 4.425599 8.703542 12.638373 6.989425 8.069835 46 H 4.903148 7.428984 10.097015 3.919944 6.111172 47 H 6.776312 10.866640 14.499149 8.468295 9.795893 48 H 7.116027 9.895835 12.363540 6.198571 8.278474 6 7 8 9 10 6 N 0.000000 7 N 5.223200 0.000000 8 N 7.046920 2.253966 0.000000 9 N 7.614296 10.952170 13.042230 0.000000 10 C 3.211704 2.970009 4.411937 10.371285 0.000000 11 C 2.487817 4.469242 5.834307 10.045478 1.555651 12 C 3.587112 2.427380 3.601532 10.452242 1.547717 13 C 4.647113 3.294491 4.151131 11.795438 1.531810 14 C 2.991780 5.402363 6.896307 10.060887 2.546497 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513731 4.081594 4.241379 12.908619 2.561756 17 C 5.450167 3.621611 4.528101 12.159090 2.551089 18 C 1.380554 6.096119 7.849050 6.862726 4.403861 19 C 6.839335 4.972242 4.701319 14.199097 3.854723 20 C 6.787395 4.590342 4.962813 13.509896 3.842218 21 C 6.098003 2.198852 1.322498 12.508943 3.526194 22 C 2.315602 6.491702 7.944697 7.762481 4.759488 23 C 7.360846 5.159136 5.023239 14.444963 4.320940 24 C 2.460231 6.870941 8.786192 5.387842 5.524902 25 C 6.530375 1.322040 1.355434 12.104098 4.072652 26 C 3.739462 8.069669 9.897541 4.831486 6.813954 27 C 2.841049 6.692157 8.788877 4.832755 5.585306 28 C 4.877471 8.960725 10.877341 3.508941 7.919125 29 C 4.225333 7.738527 9.875801 3.509230 6.886050 30 C 5.070407 8.811839 10.866628 2.596025 7.949315 31 C 6.474459 9.970737 12.051230 1.157967 9.279313 32 H 3.328554 4.934366 5.913741 10.940665 2.140959 33 H 3.029899 2.720542 4.205144 9.479754 2.159223 34 H 3.991330 3.302339 3.914612 11.058568 2.200557 35 H 2.749360 5.335499 7.093309 9.268039 2.809227 36 H 4.031440 5.490575 6.787800 11.022013 2.768251 37 H 3.215799 6.408757 7.849080 10.085470 3.494240 38 H 3.796404 2.055594 4.153757 9.735432 1.936663 39 H 5.212444 3.579650 4.910905 11.445209 2.724058 40 H 7.582246 5.775343 5.182109 15.049410 4.715371 41 H 7.523894 5.205754 5.608549 13.909862 4.717778 42 H 6.396920 3.226252 2.154750 13.064553 3.916322 43 H 3.358377 7.322049 8.671760 7.725762 5.769966 44 H 7.264266 2.101882 2.150719 12.353614 4.910879 45 H 4.092151 8.462371 10.132200 5.636001 7.099757 46 H 2.468013 5.925694 8.084738 5.652460 4.800864 47 H 5.842481 9.918400 11.772796 3.488053 8.900791 48 H 4.860695 7.885647 10.086089 3.488009 7.219955 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061491 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845134 4.493054 17 C 3.547193 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420313 5.879356 4.269422 2.216283 19 C 4.441564 4.372762 2.449539 4.858507 5.828229 20 C 4.721717 4.817100 2.436700 4.643156 6.143973 21 C 4.797851 2.528162 3.431146 6.003464 5.391945 22 C 3.914168 4.502755 6.160768 4.777117 2.434823 23 C 5.056455 5.074944 2.789130 5.164623 6.511820 24 C 4.939293 5.566478 7.018201 5.311194 3.584966 25 C 5.598210 3.473441 4.010616 6.515591 6.179347 26 C 6.158883 6.712947 8.315889 6.568126 4.720249 27 C 5.223234 5.816024 7.022127 5.362545 4.126427 28 C 7.353563 7.851417 9.420747 7.641874 5.971155 29 C 6.586503 7.097298 8.296125 6.629302 5.512092 30 C 7.536132 8.018040 9.411328 7.667406 6.300801 31 C 8.920029 9.355702 10.719815 8.979344 7.721008 32 H 1.095088 2.808356 2.641730 2.159567 2.117331 33 H 2.859157 1.092764 3.455017 4.187520 2.640853 34 H 2.721356 1.089914 2.897964 4.203899 3.029675 35 H 2.159930 4.169747 3.512968 1.090458 2.735952 36 H 2.170102 4.239929 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448620 2.687790 3.764318 3.749636 39 H 3.732503 3.917612 2.133168 3.573574 4.907366 40 H 5.160208 5.044359 3.426037 5.651297 6.478713 41 H 5.602443 5.736751 3.423540 5.338564 6.998340 42 H 4.941581 2.861129 3.751505 6.230572 5.525938 43 H 4.949068 5.360534 7.157291 5.826008 3.494441 44 H 6.457823 4.456508 4.797956 7.242702 7.037474 45 H 6.334211 6.884776 8.582911 6.862419 4.839417 46 H 4.577734 5.205511 6.170066 4.620235 3.725589 47 H 8.291221 8.760370 10.408991 8.610895 6.866588 48 H 7.057971 7.533631 8.547078 6.969752 6.149809 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632387 6.767394 0.000000 19 C 1.383851 2.789462 7.989859 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400274 4.187307 6.864858 4.128041 4.807182 22 C 6.649514 7.246371 1.368321 8.004903 8.520176 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908617 7.745533 1.475053 9.256210 9.116749 25 C 4.532539 4.156457 7.381287 5.129664 4.788945 26 C 9.123754 9.106425 2.508174 10.485427 10.473454 27 C 8.096018 7.515077 2.483990 9.392787 8.887789 28 C 10.319317 10.100456 3.778963 11.672531 11.479008 29 C 9.419310 8.686434 3.763418 10.697800 10.046578 30 C 10.451198 9.912554 4.266726 11.768522 11.285613 31 C 11.805129 11.138223 5.704768 13.107070 12.500013 32 H 2.765451 3.843346 4.315226 3.984443 4.807859 33 H 4.122917 4.471169 3.654311 5.449174 5.722864 34 H 2.942333 4.211024 4.673910 4.230574 5.211022 35 H 4.556171 3.776750 4.068852 5.573204 4.937106 36 H 3.387605 2.956001 5.334732 4.162766 3.802222 37 H 4.577963 4.587845 4.291167 5.535420 5.539268 38 H 3.963753 2.855143 4.915689 5.014318 4.169087 39 H 3.354686 1.083650 6.547191 3.873072 2.148703 40 H 2.153642 3.872079 8.654276 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400267 1.083194 42 H 3.333102 4.694758 7.089086 3.995687 5.206068 43 H 7.564732 8.281336 2.213396 8.911502 9.543473 44 H 5.406872 4.676015 8.122754 5.876325 5.191865 45 H 9.247613 9.498336 2.735499 10.612420 10.840047 46 H 7.326546 6.549347 2.672384 8.578557 7.911232 47 H 11.255777 11.134144 4.655524 12.617842 12.511321 48 H 9.758299 8.770106 4.633547 10.981257 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757424 8.824174 0.000000 24 C 7.927856 2.536963 9.767617 0.000000 25 C 2.091005 7.699710 5.218976 8.157892 0.000000 26 C 9.012366 3.023583 11.071415 1.401236 9.323955 27 C 8.091238 3.766456 9.712853 1.400757 7.972772 28 C 10.087391 4.405309 12.173988 2.421842 10.196570 29 C 9.271122 4.947943 10.947642 2.421762 8.972970 30 C 10.203522 5.203661 12.117464 2.791817 10.036395 31 C 11.465250 6.617542 13.394554 4.229875 11.154513 32 H 4.770395 4.231079 4.835990 5.697105 5.925030 33 H 3.246457 3.814694 6.102482 4.684870 3.888326 34 H 2.643254 4.438597 5.189351 5.964072 4.134464 35 H 6.320717 4.867868 5.699459 4.860009 6.509967 36 H 5.985847 5.798782 4.305971 6.373706 6.460856 37 H 6.875736 4.679296 5.931986 5.331558 7.535594 38 H 3.771415 5.620953 5.059967 5.619226 3.252217 39 H 4.683141 7.216732 3.372613 7.354133 4.242476 40 H 4.579181 8.521085 2.162894 9.984512 5.827207 41 H 5.644795 9.388125 2.141289 9.781833 5.304573 42 H 1.081180 6.856185 4.882327 8.266383 3.151920 43 H 7.552464 1.079888 9.794427 2.941801 8.485329 44 H 3.135258 8.549847 5.752522 8.770797 1.080467 45 H 9.158619 2.728241 11.316552 2.161788 9.692238 46 H 7.444896 4.029831 8.801536 2.146367 7.210042 47 H 10.962623 5.069666 13.168892 3.406335 11.134055 48 H 9.599332 5.890122 11.099442 3.406529 9.075751 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805969 6.151121 8.075779 7.530098 8.391204 33 H 5.786715 4.960604 6.884728 6.204487 7.063365 34 H 6.995810 6.429887 8.227354 7.750805 8.559048 35 H 6.180068 4.658361 7.120020 5.841446 6.973980 36 H 7.649616 6.346231 8.706508 7.581304 8.675815 37 H 6.462039 5.534765 7.555401 6.775326 7.690967 38 H 6.958642 5.260744 7.820191 6.349931 7.554589 39 H 8.744980 6.944584 9.631080 8.024004 9.310157 40 H 11.155494 10.227863 12.390981 11.559705 12.575282 41 H 11.163010 9.422684 12.094974 10.502531 11.794166 42 H 9.281093 8.591440 10.435903 9.826144 10.682557 43 H 2.917291 4.303888 4.247987 5.302266 5.277663 44 H 9.943498 8.441645 10.715212 9.332721 10.435013 45 H 1.084560 3.403872 2.134146 3.875035 3.386272 46 H 3.394207 1.083584 3.874812 2.148921 3.394778 47 H 2.149414 3.875388 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388655 3.331492 0.000000 34 H 9.937530 2.564124 1.782712 0.000000 35 H 8.222574 3.061683 4.264259 4.697650 0.000000 36 H 9.960147 2.503630 4.746086 4.523812 1.777639 37 H 9.003579 2.488677 4.907937 4.832005 1.774801 38 H 8.734621 4.038610 2.564730 3.506022 3.447962 39 H 10.467112 4.296936 4.513389 4.671073 3.444032 40 H 13.940320 4.520139 6.127556 4.696905 6.459990 41 H 12.944525 5.781678 6.577702 6.218660 5.487913 42 H 11.991075 4.678807 3.637619 2.535338 6.706585 43 H 6.619892 5.167465 4.629972 5.200453 5.930449 44 H 11.464881 6.865114 4.777785 5.186223 7.124152 45 H 4.587564 6.826782 5.993676 7.001275 6.635613 46 H 4.601497 5.589864 4.455180 5.928979 3.817783 47 H 2.673790 8.951754 7.780667 9.068290 8.134816 48 H 2.673132 8.066161 6.689075 8.290230 6.070014 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960497 4.799584 0.000000 39 H 3.088033 4.628121 2.393982 0.000000 40 H 4.983762 6.205704 5.989704 4.955669 0.000000 41 H 4.457549 6.227713 4.728978 2.502538 4.297242 42 H 6.207364 6.992188 4.582392 5.347790 4.209572 43 H 6.843340 5.656715 6.599136 8.271689 9.361409 44 H 7.147110 8.296635 3.769567 4.603997 6.602422 45 H 7.949935 6.661624 7.480048 9.249024 11.194644 46 H 5.529172 4.944796 4.338089 5.922135 9.465284 47 H 9.687162 8.461086 8.855022 10.690911 13.299183 48 H 7.836274 7.199004 6.441370 8.002396 11.899750 41 42 43 44 45 41 H 0.000000 42 H 6.129720 0.000000 43 H 10.430337 7.506896 0.000000 44 H 5.508105 4.168238 9.338762 0.000000 45 H 11.601075 9.305441 2.268938 10.391081 0.000000 46 H 8.400479 8.012517 4.772791 7.647420 4.294946 47 H 13.148253 11.264347 4.704709 11.663132 2.461868 48 H 10.447028 10.245053 6.322040 9.320828 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876930431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3448 485. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000624 -0.000003015 -0.000001890 2 9 0.000000412 -0.000002432 -0.000000326 3 9 -0.000000206 0.000001279 0.000000219 4 8 -0.000000280 0.000001456 0.000000648 5 7 -0.000000166 -0.000001196 0.000002979 6 7 0.000000005 -0.000000089 -0.000001470 7 7 -0.000000321 0.000000243 0.000003828 8 7 -0.000000201 -0.000001366 0.000005113 9 7 -0.000000404 0.000002753 -0.000000572 10 6 -0.000000028 0.000000058 0.000000116 11 6 0.000000170 -0.000000416 -0.000001567 12 6 0.000000233 -0.000001498 0.000001372 13 6 -0.000000017 0.000000350 0.000000270 14 6 0.000000034 0.000001016 -0.000002793 15 6 0.000000301 -0.000001229 -0.000001758 16 6 0.000000191 -0.000000836 -0.000000148 17 6 -0.000000342 0.000001929 0.000000483 18 6 0.000000364 -0.000001081 -0.000001487 19 6 0.000000054 -0.000000626 -0.000000084 20 6 -0.000000330 0.000002265 0.000000471 21 6 0.000000116 -0.000001851 0.000003751 22 6 0.000000494 -0.000002882 -0.000001808 23 6 -0.000000197 0.000000944 0.000000285 24 6 0.000000121 -0.000000278 -0.000001354 25 6 -0.000000199 0.000000140 0.000005119 26 6 0.000000246 -0.000001129 -0.000001690 27 6 -0.000000141 0.000001295 -0.000000758 28 6 0.000000182 -0.000000268 -0.000001556 29 6 -0.000000223 0.000002090 -0.000000649 30 6 -0.000000167 0.000001273 -0.000000918 31 6 -0.000000288 0.000002077 -0.000000755 32 1 0.000000358 -0.000001401 -0.000001992 33 1 0.000000163 -0.000001456 0.000001599 34 1 0.000000333 -0.000002607 0.000000926 35 1 -0.000000181 0.000001994 -0.000002391 36 1 -0.000000065 0.000001477 -0.000002810 37 1 0.000000145 0.000000644 -0.000004042 38 1 -0.000000385 0.000001532 0.000001821 39 1 -0.000000496 0.000002926 0.000000657 40 1 0.000000272 -0.000001611 -0.000000283 41 1 -0.000000588 0.000003481 0.000000699 42 1 0.000000303 -0.000003172 0.000003212 43 1 0.000000693 -0.000003767 -0.000001874 44 1 -0.000000539 0.000001035 0.000006051 45 1 0.000000501 -0.000002350 -0.000002111 46 1 -0.000000296 0.000001916 -0.000000581 47 1 0.000000248 -0.000000955 -0.000001760 48 1 -0.000000503 0.000003334 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000056 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 33 DE= 4.96D-11 DEPred=-1.42D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00273 0.00395 0.00483 0.00534 Eigenvalues --- 0.00808 0.00930 0.01268 0.01480 0.01505 Eigenvalues --- 0.01561 0.01806 0.01907 0.02083 0.02106 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02194 Eigenvalues --- 0.02200 0.02207 0.02212 0.02233 0.02237 Eigenvalues --- 0.02264 0.02273 0.02282 0.02317 0.02359 Eigenvalues --- 0.02443 0.02496 0.02515 0.02806 0.04038 Eigenvalues --- 0.04874 0.05131 0.05262 0.05640 0.05650 Eigenvalues --- 0.05719 0.05831 0.06725 0.06834 0.07070 Eigenvalues --- 0.07755 0.08360 0.08430 0.09231 0.12480 Eigenvalues --- 0.14517 0.14979 0.15902 0.15943 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16019 0.16088 0.16117 0.16424 0.17264 Eigenvalues --- 0.17450 0.19449 0.20426 0.21036 0.22013 Eigenvalues --- 0.22495 0.22743 0.23448 0.23958 0.24095 Eigenvalues --- 0.24332 0.24505 0.24880 0.24987 0.25008 Eigenvalues --- 0.25271 0.25554 0.25976 0.26929 0.27515 Eigenvalues --- 0.28306 0.29197 0.29531 0.30637 0.31483 Eigenvalues --- 0.32742 0.33409 0.33882 0.34109 0.34534 Eigenvalues --- 0.34564 0.34586 0.34634 0.34965 0.35134 Eigenvalues --- 0.35460 0.35496 0.35506 0.35581 0.35640 Eigenvalues --- 0.35673 0.35742 0.35930 0.36099 0.36323 Eigenvalues --- 0.37134 0.39729 0.40394 0.42030 0.42557 Eigenvalues --- 0.43023 0.43401 0.44391 0.45880 0.46158 Eigenvalues --- 0.46739 0.46886 0.47259 0.47510 0.47670 Eigenvalues --- 0.48031 0.49427 0.49711 0.50618 0.52567 Eigenvalues --- 0.53139 0.53324 0.54843 0.56821 0.60779 Eigenvalues --- 0.64392 0.66347 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.20510957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36271 0.63729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 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2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.715082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554421 2.612621 2 9 0 -3.554100 -0.918732 1.742616 3 9 0 -6.940551 -0.985279 -1.485626 4 8 0 -0.784115 0.303289 -1.225339 5 7 0 -2.199454 2.004272 0.782221 6 7 0 1.568146 -1.038741 0.239121 7 7 0 -1.991273 2.741556 -0.328108 8 7 0 -3.824335 3.467296 0.764389 9 7 0 8.693685 0.786835 -1.728483 10 6 0 -1.506138 -0.181093 -0.119027 11 6 0 -0.868133 -1.540067 0.288638 12 6 0 -1.384150 0.833183 1.043638 13 6 0 -2.976525 -0.398005 -0.489638 14 6 0 -0.782428 -2.491890 -0.907135 15 6 0 0.497500 -1.352359 0.898682 16 6 0 -3.934369 -0.761360 0.455060 17 6 0 -3.421661 -0.240925 -1.802846 18 6 0 2.667397 -0.934178 1.067761 19 6 0 -5.270292 -0.964675 0.156706 20 6 0 -4.753948 -0.436114 -2.156019 21 6 0 -3.301351 2.439536 1.411844 22 6 0 2.413734 -1.176042 2.390433 23 6 0 -5.653384 -0.794679 -1.165155 24 6 0 3.971993 -0.574263 0.481015 25 6 0 -2.989380 3.607820 -0.294055 26 6 0 5.156446 -0.667358 1.223893 27 6 0 4.031425 -0.129730 -0.846003 28 6 0 6.373273 -0.316148 0.661450 29 6 0 5.243934 0.222479 -1.419591 30 6 0 6.418292 0.131060 -0.664580 31 6 0 7.678707 0.494318 -1.253994 32 1 0 -1.521198 -1.971804 1.054358 33 1 0 -0.339192 1.142130 1.125788 34 1 0 -1.713606 0.407259 1.991245 35 1 0 -0.121857 -2.073042 -1.666946 36 1 0 -1.771680 -2.650011 -1.342610 37 1 0 -0.383983 -3.456967 -0.587149 38 1 0 -1.023634 1.239203 -1.344022 39 1 0 -2.696369 0.033099 -2.559920 40 1 0 -5.980224 -1.242317 0.925516 41 1 0 -5.096643 -0.315172 -3.176432 42 1 0 -3.668924 1.986841 2.322287 43 1 0 3.092686 -1.145375 3.229624 44 1 0 -3.111368 4.364552 -1.055557 45 1 0 5.134155 -1.028232 2.246411 46 1 0 3.113971 -0.062333 -1.418620 47 1 0 7.288014 -0.391340 1.238419 48 1 0 5.287270 0.568741 -2.446105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737544 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974420 3.361752 6.046367 2.987779 0.000000 6 N 2.561299 5.339691 8.681909 3.078769 4.873365 7 N 5.886138 4.486428 6.302738 2.864857 1.348984 8 N 7.043158 4.501911 5.882074 4.817977 2.186549 9 N 9.345890 12.843898 15.736223 9.503455 11.244833 10 C 3.802860 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569221 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144655 6.366083 2.813233 5.007729 15 C 1.744948 4.161216 7.819481 2.982478 4.307446 16 C 5.222681 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258010 9.941582 4.324646 5.692297 19 C 6.533476 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595016 21 C 5.818028 3.383971 5.776545 4.225490 1.341662 22 C 1.715563 6.008404 10.127333 5.048611 5.829429 23 C 7.477914 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638873 11.095956 5.128577 6.695247 25 C 7.008541 4.995659 6.174800 4.080491 2.086557 26 C 4.699586 8.729598 12.400803 6.498550 7.838491 27 C 4.972450 8.053798 11.023854 4.849827 6.784462 28 C 6.074762 10.004237 13.502428 7.427777 8.882036 29 C 6.290034 9.418456 12.244375 6.031719 7.964093 30 C 6.756560 10.312383 13.430525 7.226256 8.936873 31 C 8.190391 11.711205 14.695767 8.465026 10.198244 32 H 2.790079 2.390679 6.065817 3.303992 4.042681 33 H 3.268001 3.868237 7.411025 2.535628 2.078918 34 H 3.213950 2.281992 6.430299 3.349803 2.061125 35 H 4.399199 4.973714 6.907293 2.506103 5.190310 36 H 4.819696 3.961435 5.432220 3.116250 5.134223 37 H 3.893075 4.681889 7.064353 3.834960 5.915762 38 H 5.159820 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950550 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674329 2.965056 5.834145 4.872589 2.128720 43 H 2.451874 6.814860 11.087157 6.080699 6.626975 44 H 7.964948 5.994904 6.593049 4.683886 3.127289 45 H 4.425599 8.703538 12.638373 6.989414 8.069804 46 H 4.903150 7.428998 10.097016 3.919963 6.111222 47 H 6.776311 10.866637 14.499147 8.468287 9.795873 48 H 7.116029 9.895846 12.363539 6.198584 8.278519 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614296 10.952183 13.042244 0.000000 10 C 3.211705 2.970009 4.411940 10.371288 0.000000 11 C 2.487818 4.469242 5.834309 10.045477 1.555651 12 C 3.587116 2.427380 3.601532 10.452252 1.547717 13 C 4.647114 3.294489 4.151135 11.795439 1.531810 14 C 2.991779 5.402364 6.896310 10.060883 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513732 4.081592 4.241382 12.908622 2.561756 17 C 5.450166 3.621610 4.528106 12.159088 2.551089 18 C 1.380554 6.096120 7.849050 6.862727 4.403861 19 C 6.839336 4.972239 4.701323 14.199098 3.854723 20 C 6.787394 4.590340 4.962819 13.509893 3.842218 21 C 6.098007 2.198852 1.322498 12.508955 3.526196 22 C 2.315602 6.491698 7.944692 7.762483 4.759486 23 C 7.360846 5.159134 5.023245 14.444961 4.320940 24 C 2.460231 6.870945 8.786196 5.387842 5.524903 25 C 6.530378 1.322040 1.355434 12.104113 4.072653 26 C 3.739465 8.069653 9.897522 4.831486 6.813950 27 C 2.841046 6.692189 8.788910 4.832756 5.585314 28 C 4.877473 8.960715 10.877327 3.508941 7.919122 29 C 4.225330 7.738560 9.875835 3.509230 6.886058 30 C 5.070407 8.811850 10.866639 2.596025 7.949318 31 C 6.474459 9.970750 12.051242 1.157967 9.279316 32 H 3.328553 4.934364 5.913741 10.940665 2.140959 33 H 3.029903 2.720543 4.205144 9.479766 2.159223 34 H 3.991334 3.302339 3.914612 11.058578 2.200556 35 H 2.749360 5.335501 7.093313 9.268035 2.809227 36 H 4.031439 5.490577 6.787804 11.022008 2.768253 37 H 3.215797 6.408758 7.849083 10.085463 3.494241 38 H 3.796406 2.055595 4.153760 9.735438 1.936663 39 H 5.212443 3.579649 4.910911 11.445206 2.724057 40 H 7.582248 5.775340 5.182112 15.049412 4.715371 41 H 7.523893 5.205753 5.608556 13.909857 4.717778 42 H 6.396923 3.226252 2.154750 13.064565 3.916324 43 H 3.358377 7.322044 8.671753 7.725766 5.769963 44 H 7.264269 2.101882 2.150719 12.353630 4.910880 45 H 4.092156 8.462339 10.132162 5.636001 7.099748 46 H 2.468006 5.925751 8.084795 5.652461 4.800880 47 H 5.842484 9.918378 11.772769 3.488052 8.900785 48 H 4.860691 7.885698 10.086141 3.488010 7.219967 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845132 4.493055 17 C 3.547193 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420314 5.879356 4.269423 2.216284 19 C 4.441564 4.372761 2.449539 4.858505 5.828230 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797852 2.528162 3.431149 6.003466 5.391945 22 C 3.914168 4.502752 6.160767 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164621 6.511820 24 C 4.939293 5.566482 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010617 6.515594 6.179347 26 C 6.158886 6.712937 8.315886 6.568137 4.720251 27 C 5.223230 5.816047 7.022132 5.362529 4.126424 28 C 7.353565 7.851410 9.420744 7.641882 5.971157 29 C 6.586500 7.097320 8.296129 6.629287 5.512090 30 C 7.536131 8.018048 9.411328 7.667402 6.300801 31 C 8.920029 9.355711 10.719816 8.979340 7.721008 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721355 1.089914 2.897964 4.203898 3.029676 35 H 2.159930 4.169748 3.512967 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764320 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907365 40 H 5.160208 5.044359 3.426037 5.651295 6.478715 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941582 2.861129 3.751510 6.230574 5.525938 43 H 4.949067 5.360531 7.157289 5.826009 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037474 45 H 6.334217 6.884753 8.582906 6.862441 4.839421 46 H 4.577727 5.205551 6.170075 4.620204 3.725584 47 H 8.291224 8.760356 10.408986 8.610909 6.866590 48 H 7.057965 7.533663 8.547086 6.969729 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767393 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400277 4.187312 6.864859 4.128045 4.807187 22 C 6.649514 7.246369 1.368321 8.004904 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908618 7.745531 1.475053 9.256211 9.116747 25 C 4.532539 4.156459 7.381287 5.129664 4.788947 26 C 9.123752 9.106422 2.508174 10.485426 10.473451 27 C 8.096024 7.515078 2.483990 9.392791 8.887789 28 C 10.319316 10.100452 3.778964 11.672530 11.479005 29 C 9.419315 8.686435 3.763419 10.697804 10.046577 30 C 10.451200 9.912552 4.266726 11.768524 11.285611 31 C 11.805131 11.138221 5.704768 13.107071 12.500010 32 H 2.765452 3.843347 4.315226 3.984444 4.807861 33 H 4.122917 4.471169 3.654312 5.449174 5.722864 34 H 2.942332 4.211024 4.673912 4.230574 5.211022 35 H 4.556168 3.776748 4.068854 5.573201 4.937103 36 H 3.387602 2.956002 5.334733 4.162763 3.802222 37 H 4.577962 4.587846 4.291167 5.535419 5.539268 38 H 3.963751 2.855141 4.915688 5.014316 4.169085 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333107 4.694763 7.089086 3.995694 5.206074 43 H 7.564732 8.281334 2.213397 8.911503 9.543472 44 H 5.406872 4.676017 8.122754 5.876325 5.191867 45 H 9.247609 9.498332 2.735500 10.612419 10.840044 46 H 7.326555 6.549351 2.672384 8.578563 7.911233 47 H 11.255774 11.134139 4.655524 12.617840 12.511317 48 H 9.758307 8.770109 4.633547 10.981262 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757429 8.824173 0.000000 24 C 7.927860 2.536964 9.767617 0.000000 25 C 2.091005 7.699705 5.218978 8.157896 0.000000 26 C 9.012350 3.023582 11.071413 1.401236 9.323936 27 C 8.091267 3.766459 9.712855 1.400757 7.972805 28 C 10.087379 4.405309 12.173986 2.421843 10.196557 29 C 9.271152 4.947946 10.947643 2.421762 8.973005 30 C 10.203531 5.203662 12.117463 2.791817 10.036405 31 C 11.465262 6.617544 13.394553 4.229876 11.154526 32 H 4.770394 4.231079 4.835992 5.697105 5.925030 33 H 3.246456 3.814689 6.102482 4.684875 3.888326 34 H 2.643254 4.438595 5.189351 5.964077 4.134463 35 H 6.320720 4.867870 5.699456 4.860009 6.509970 36 H 5.985850 5.798783 4.305969 6.373706 6.460859 37 H 6.875737 4.679299 5.931986 5.331556 7.535596 38 H 3.771417 5.620949 5.059965 5.619227 3.252219 39 H 4.683146 7.216729 3.372613 7.354131 4.242479 40 H 4.579184 8.521087 2.162894 9.984514 5.827207 41 H 5.644800 9.388123 2.141289 9.781831 5.304576 42 H 1.081180 6.856180 4.882334 8.266387 3.151920 43 H 7.552458 1.079888 9.794427 2.941802 8.485322 44 H 3.135258 8.549841 5.752522 8.770801 1.080467 45 H 9.158585 2.728237 11.316551 2.161788 9.692201 46 H 7.444947 4.029835 8.801539 2.146367 7.210101 47 H 10.962600 5.069665 13.168889 3.406335 11.134028 48 H 9.599378 5.890125 11.099444 3.406529 9.075806 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151117 8.075781 7.530094 8.391203 33 H 5.786701 4.960633 6.884720 6.204515 7.063375 34 H 6.995802 6.429908 8.227349 7.750826 8.559056 35 H 6.180080 4.658344 7.120029 5.841431 6.973977 36 H 7.649626 6.346217 8.706516 7.581290 8.675812 37 H 6.462055 5.534740 7.555412 6.775303 7.690961 38 H 6.958632 5.260763 7.820183 6.349949 7.554594 39 H 8.744975 6.944584 9.631075 8.024003 9.310154 40 H 11.155494 10.227867 12.390981 11.559709 12.575284 41 H 11.163007 9.422681 12.094970 10.502528 11.794162 42 H 9.281077 8.591467 10.435892 9.826172 10.682566 43 H 2.917287 4.303894 4.247986 5.302272 5.277667 44 H 9.943478 8.441681 10.715198 9.332757 10.435025 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388667 3.331490 0.000000 34 H 9.937539 2.564121 1.782712 0.000000 35 H 8.222570 3.061683 4.264262 4.697650 0.000000 36 H 9.960144 2.503630 4.746087 4.523810 1.777639 37 H 9.003572 2.488678 4.907938 4.832003 1.774801 38 H 8.734626 4.038609 2.564731 3.506023 3.447964 39 H 10.467109 4.296938 4.513389 4.671073 3.444031 40 H 13.940322 4.520140 6.127556 4.696905 6.459987 41 H 12.944520 5.781680 6.577702 6.218660 5.487910 42 H 11.991085 4.678807 3.637617 2.535338 6.706587 43 H 6.619896 5.167465 4.629966 5.200451 5.930451 44 H 11.464894 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826789 5.993646 7.001254 6.635635 46 H 4.601497 5.589857 4.455231 5.929013 3.817748 47 H 2.673790 8.951758 7.780649 9.068278 8.134830 48 H 2.673132 8.066155 6.689116 8.290260 6.069989 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799586 0.000000 39 H 3.088037 4.628122 2.393980 0.000000 40 H 4.983758 6.205703 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728976 2.502538 4.297242 42 H 6.207366 6.992188 4.582394 5.347795 4.209578 43 H 6.843340 5.656717 6.599132 8.271686 9.361411 44 H 7.147115 8.296637 3.769568 4.604000 6.602421 45 H 7.949956 6.661656 7.480029 9.249019 11.194643 46 H 5.529145 4.944752 4.338126 5.922139 9.465291 47 H 9.687175 8.461106 8.855008 10.690905 13.299182 48 H 7.836251 7.198969 6.441399 8.002397 11.899756 41 42 43 44 45 41 H 0.000000 42 H 6.129727 0.000000 43 H 10.430335 7.506890 0.000000 44 H 5.508107 4.168238 9.338755 0.000000 45 H 11.601073 9.305408 2.268926 10.391042 0.000000 46 H 8.400477 8.012563 4.772799 7.647481 4.294946 47 H 13.148249 11.264324 4.704705 11.663103 2.461867 48 H 10.447025 10.245095 6.322048 9.320887 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875363215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000552 -0.000003110 -0.000001942 2 9 0.000000390 -0.000002423 -0.000000374 3 9 -0.000000201 0.000001266 0.000000235 4 8 -0.000000248 0.000001416 0.000000602 5 7 0.000000133 -0.000001138 0.000002834 6 7 0.000000281 -0.000000134 -0.000001413 7 7 -0.000000419 0.000000194 0.000003969 8 7 -0.000000253 -0.000001148 0.000004971 9 7 -0.000000293 0.000002786 -0.000000629 10 6 0.000000017 0.000000049 0.000000202 11 6 0.000000210 -0.000000489 -0.000001608 12 6 0.000000099 -0.000001326 0.000001428 13 6 -0.000000047 0.000000339 0.000000175 14 6 0.000000013 0.000001013 -0.000002783 15 6 0.000000149 -0.000001151 -0.000001586 16 6 0.000000111 -0.000000906 0.000000039 17 6 -0.000000377 0.000001927 0.000000405 18 6 0.000000352 -0.000001088 -0.000001531 19 6 0.000000109 -0.000000612 -0.000000065 20 6 -0.000000392 0.000002247 0.000000508 21 6 0.000000160 -0.000002074 0.000003768 22 6 0.000000580 -0.000002781 -0.000001946 23 6 -0.000000147 0.000000992 0.000000165 24 6 0.000000040 -0.000000315 -0.000001365 25 6 -0.000000193 0.000000095 0.000005110 26 6 0.000000225 -0.000001127 -0.000001743 27 6 -0.000000120 0.000001308 -0.000000730 28 6 0.000000189 -0.000000332 -0.000001576 29 6 -0.000000259 0.000002126 -0.000000568 30 6 -0.000000029 0.000001308 -0.000001001 31 6 -0.000000572 0.000002015 -0.000000611 32 1 0.000000337 -0.000001418 -0.000002008 33 1 0.000000126 -0.000001453 0.000001576 34 1 0.000000346 -0.000002614 0.000000951 35 1 -0.000000153 0.000002022 -0.000002418 36 1 -0.000000073 0.000001489 -0.000002805 37 1 0.000000143 0.000000670 -0.000004045 38 1 -0.000000366 0.000001544 0.000001831 39 1 -0.000000485 0.000002908 0.000000669 40 1 0.000000265 -0.000001610 -0.000000267 41 1 -0.000000577 0.000003476 0.000000714 42 1 0.000000253 -0.000003175 0.000003313 43 1 0.000000697 -0.000003757 -0.000001875 44 1 -0.000000555 0.000001036 0.000006056 45 1 0.000000515 -0.000002410 -0.000002124 46 1 -0.000000256 0.000001978 -0.000000555 47 1 0.000000245 -0.000001007 -0.000001773 48 1 -0.000000519 0.000003392 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000043 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 34 DE= -4.68D-11 DEPred=-2.72D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00185 0.00244 0.00376 0.00502 0.00529 Eigenvalues --- 0.00818 0.00934 0.01252 0.01450 0.01507 Eigenvalues --- 0.01575 0.01806 0.01909 0.02083 0.02105 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02207 0.02212 0.02231 0.02239 Eigenvalues --- 0.02264 0.02273 0.02282 0.02319 0.02370 Eigenvalues --- 0.02445 0.02500 0.02512 0.02805 0.04039 Eigenvalues --- 0.04873 0.05136 0.05260 0.05641 0.05648 Eigenvalues --- 0.05719 0.05833 0.06629 0.06794 0.07041 Eigenvalues --- 0.07727 0.08352 0.08430 0.09231 0.12490 Eigenvalues --- 0.14323 0.14854 0.15903 0.15941 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16019 0.16087 0.16122 0.16410 0.17258 Eigenvalues --- 0.17416 0.19248 0.20370 0.21002 0.22020 Eigenvalues --- 0.22490 0.22744 0.23441 0.23962 0.24075 Eigenvalues --- 0.24317 0.24478 0.24873 0.24987 0.25003 Eigenvalues --- 0.25273 0.25527 0.25978 0.26924 0.27530 Eigenvalues --- 0.28190 0.29226 0.29552 0.30640 0.31460 Eigenvalues --- 0.32714 0.33368 0.33871 0.34091 0.34525 Eigenvalues --- 0.34562 0.34586 0.34645 0.34966 0.35143 Eigenvalues --- 0.35463 0.35501 0.35504 0.35573 0.35634 Eigenvalues --- 0.35670 0.35735 0.35935 0.36095 0.36320 Eigenvalues --- 0.37111 0.39626 0.40390 0.42033 0.42529 Eigenvalues --- 0.42958 0.43324 0.44358 0.45883 0.46120 Eigenvalues --- 0.46735 0.46836 0.47272 0.47522 0.47673 Eigenvalues --- 0.48034 0.49437 0.49524 0.50563 0.52541 Eigenvalues --- 0.53094 0.53328 0.54835 0.56811 0.60697 Eigenvalues --- 0.64308 0.66270 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.18841124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62080 0.37920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 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3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 0.00000 0.00000 -0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 -0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 -0.00000 -0.00000 0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.243258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554417 2.612624 2 9 0 -3.554100 -0.918730 1.742617 3 9 0 -6.940550 -0.985283 -1.485626 4 8 0 -0.784114 0.303289 -1.225339 5 7 0 -2.199455 2.004273 0.782218 6 7 0 1.568146 -1.038737 0.239123 7 7 0 -1.991273 2.741557 -0.328111 8 7 0 -3.824339 3.467295 0.764381 9 7 0 8.693686 0.786832 -1.728484 10 6 0 -1.506138 -0.181092 -0.119026 11 6 0 -0.868133 -1.540066 0.288641 12 6 0 -1.384151 0.833185 1.043637 13 6 0 -2.976525 -0.398006 -0.489637 14 6 0 -0.782427 -2.491890 -0.907131 15 6 0 0.497501 -1.352356 0.898685 16 6 0 -3.934369 -0.761359 0.455061 17 6 0 -3.421660 -0.240927 -1.802846 18 6 0 2.667397 -0.934175 1.067763 19 6 0 -5.270292 -0.964676 0.156706 20 6 0 -4.753947 -0.436118 -2.156019 21 6 0 -3.301354 2.439536 1.411838 22 6 0 2.413736 -1.176041 2.390434 23 6 0 -5.653383 -0.794682 -1.165155 24 6 0 3.971994 -0.574262 0.481016 25 6 0 -2.989381 3.607820 -0.294061 26 6 0 5.156449 -0.667373 1.223888 27 6 0 4.031423 -0.129713 -0.845997 28 6 0 6.373275 -0.316164 0.661445 29 6 0 5.243932 0.222495 -1.419585 30 6 0 6.418292 0.131059 -0.664580 31 6 0 7.678707 0.494316 -1.253995 32 1 0 -1.521198 -1.971801 1.054362 33 1 0 -0.339193 1.142132 1.125788 34 1 0 -1.713607 0.407262 1.991245 35 1 0 -0.121856 -2.073044 -1.666942 36 1 0 -1.771679 -2.650012 -1.342606 37 1 0 -0.383982 -3.456967 -0.587143 38 1 0 -1.023635 1.239203 -1.344022 39 1 0 -2.696369 0.033096 -2.559920 40 1 0 -5.980224 -1.242318 0.925517 41 1 0 -5.096642 -0.315178 -3.176432 42 1 0 -3.668929 1.986841 2.322281 43 1 0 3.092688 -1.145374 3.229625 44 1 0 -3.111369 4.364550 -1.055563 45 1 0 5.134159 -1.028261 2.246401 46 1 0 3.113967 -0.062303 -1.418610 47 1 0 7.288019 -0.391370 1.238408 48 1 0 5.287266 0.568769 -2.446095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974420 3.361752 6.046367 2.987779 0.000000 6 N 2.561299 5.339691 8.681908 3.078768 4.873365 7 N 5.886139 4.486429 6.302740 2.864857 1.348984 8 N 7.043160 4.501910 5.882070 4.817975 2.186550 9 N 9.345889 12.843899 15.736222 9.503455 11.244834 10 C 3.802860 2.864258 5.661021 1.407079 2.463484 11 C 2.834859 3.116813 6.350595 2.386870 3.818164 12 C 3.569221 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953724 4.144655 6.366082 2.813234 5.007729 15 C 1.744948 4.161216 7.819481 2.982478 4.307446 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258011 9.941582 4.324646 5.692299 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595016 21 C 5.818030 3.383970 5.776542 4.225489 1.341662 22 C 1.715563 6.008406 10.127334 5.048611 5.829432 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638874 11.095956 5.128578 6.695248 25 C 7.008541 4.995660 6.174801 4.080491 2.086557 26 C 4.699586 8.729601 12.400803 6.498553 7.838501 27 C 4.972449 8.053797 11.023853 4.849824 6.784455 28 C 6.074762 10.004239 13.502429 7.427779 8.882045 29 C 6.290033 9.418455 12.244374 6.031716 7.964087 30 C 6.756560 10.312384 13.430525 7.226256 8.936874 31 C 8.190391 11.711206 14.695766 8.465026 10.198246 32 H 2.790079 2.390679 6.065817 3.303992 4.042680 33 H 3.268001 3.868237 7.411025 2.535629 2.078918 34 H 3.213951 2.281992 6.430299 3.349803 2.061126 35 H 4.399199 4.973714 6.907292 2.506104 5.190310 36 H 4.819696 3.961434 5.432219 3.116251 5.134222 37 H 3.893074 4.681888 7.064352 3.834960 5.915762 38 H 5.159820 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950551 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674332 2.965053 5.834139 4.872587 2.128720 43 H 2.451874 6.814862 11.087158 6.080701 6.626979 44 H 7.964948 5.994904 6.593050 4.683885 3.127289 45 H 4.425599 8.703542 12.638373 6.989418 8.069820 46 H 4.903149 7.428994 10.097015 3.919956 6.111206 47 H 6.776312 10.866641 14.499147 8.468290 9.795886 48 H 7.116028 9.895844 12.363538 6.198580 8.278507 6 7 8 9 10 6 N 0.000000 7 N 5.223203 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614295 10.952184 13.042247 0.000000 10 C 3.211705 2.970009 4.411938 10.371288 0.000000 11 C 2.487818 4.469242 5.834307 10.045477 1.555651 12 C 3.587115 2.427380 3.601532 10.452253 1.547717 13 C 4.647114 3.294491 4.151132 11.795440 1.531810 14 C 2.991780 5.402365 6.896308 10.060882 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513732 4.081594 4.241380 12.908622 2.561756 17 C 5.450166 3.621611 4.528103 12.159088 2.551089 18 C 1.380554 6.096120 7.849052 6.862726 4.403861 19 C 6.839336 4.972241 4.701320 14.199098 3.854723 20 C 6.787394 4.590342 4.962815 13.509893 3.842218 21 C 6.098007 2.198852 1.322498 12.508958 3.526194 22 C 2.315602 6.491700 7.944696 7.762482 4.759487 23 C 7.360845 5.159136 5.023241 14.444961 4.320940 24 C 2.460230 6.870946 8.786199 5.387842 5.524903 25 C 6.530377 1.322039 1.355434 12.104114 4.072653 26 C 3.739464 8.069662 9.897534 4.831486 6.813952 27 C 2.841047 6.692180 8.788901 4.832755 5.585312 28 C 4.877472 8.960723 10.877339 3.508941 7.919124 29 C 4.225331 7.738552 9.875828 3.509230 6.886056 30 C 5.070406 8.811850 10.866641 2.596025 7.949318 31 C 6.474458 9.970751 12.051245 1.157967 9.279316 32 H 3.328554 4.934364 5.913739 10.940664 2.140959 33 H 3.029902 2.720542 4.205145 9.479768 2.159223 34 H 3.991334 3.302339 3.914612 11.058580 2.200556 35 H 2.749361 5.335502 7.093311 9.268034 2.809227 36 H 4.031440 5.490578 6.787801 11.022008 2.768253 37 H 3.215798 6.408758 7.849081 10.085462 3.494241 38 H 3.796405 2.055595 4.153758 9.735438 1.936663 39 H 5.212443 3.579650 4.910907 11.445206 2.724057 40 H 7.582248 5.775342 5.182109 15.049412 4.715371 41 H 7.523892 5.205755 5.608552 13.909857 4.717778 42 H 6.396923 3.226252 2.154750 13.064569 3.916322 43 H 3.358377 7.322047 8.671759 7.725765 5.769965 44 H 7.264268 2.101882 2.150719 12.353631 4.910879 45 H 4.092154 8.462353 10.132181 5.636001 7.099752 46 H 2.468009 5.925732 8.084776 5.652460 4.800875 47 H 5.842482 9.918391 11.772786 3.488052 8.900788 48 H 4.860692 7.885683 10.086127 3.488009 7.219964 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845132 4.493055 17 C 3.547193 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420316 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858504 5.828230 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431147 6.003464 5.391945 22 C 3.914168 4.502754 6.160768 4.777117 2.434822 23 C 5.056455 5.074944 2.789130 5.164620 6.511820 24 C 4.939292 5.566484 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010617 6.515593 6.179346 26 C 6.158885 6.712944 8.315888 6.568132 4.720250 27 C 5.223232 5.816042 7.022130 5.362535 4.126425 28 C 7.353564 7.851416 9.420746 7.641877 5.971156 29 C 6.586501 7.097316 8.296128 6.629291 5.512091 30 C 7.536131 8.018049 9.411329 7.667402 6.300801 31 C 8.920028 9.355712 10.719816 8.979339 7.721007 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640852 34 H 2.721354 1.089914 2.897963 4.203898 3.029676 35 H 2.159930 4.169748 3.512967 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426038 5.651294 6.478715 41 H 5.602443 5.736751 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751506 6.230571 5.525938 43 H 4.949067 5.360534 7.157291 5.826008 3.494441 44 H 6.457823 4.456508 4.797957 7.242705 7.037474 45 H 6.334215 6.884765 8.582909 6.862432 4.839419 46 H 4.577730 5.205539 6.170072 4.620216 3.725586 47 H 8.291222 8.760366 10.408989 8.610902 6.866589 48 H 7.057967 7.533655 8.547083 6.969736 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767393 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400274 4.187309 6.864861 4.128042 4.807184 22 C 6.649516 7.246370 1.368321 8.004905 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475053 9.256212 9.116747 25 C 4.532539 4.156459 7.381288 5.129665 4.788947 26 C 9.123754 9.106422 2.508174 10.485428 10.473452 27 C 8.096022 7.515077 2.483990 9.392789 8.887788 28 C 10.319318 10.100453 3.778963 11.672532 11.479005 29 C 9.419314 8.686434 3.763418 10.697802 10.046576 30 C 10.451201 9.912552 4.266726 11.768524 11.285610 31 C 11.805131 11.138221 5.704768 13.107071 12.500009 32 H 2.765452 3.843347 4.315226 3.984444 4.807862 33 H 4.122917 4.471169 3.654313 5.449174 5.722865 34 H 2.942332 4.211023 4.673914 4.230574 5.211022 35 H 4.556168 3.776748 4.068853 5.573201 4.937103 36 H 3.387601 2.956002 5.334732 4.162762 3.802221 37 H 4.577962 4.587846 4.291166 5.535418 5.539268 38 H 3.963751 2.855141 4.915689 5.014316 4.169085 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400266 1.083194 42 H 3.333102 4.694759 7.089089 3.995688 5.206069 43 H 7.564733 8.281335 2.213397 8.911504 9.543473 44 H 5.406872 4.676017 8.122755 5.876325 5.191867 45 H 9.247612 9.498334 2.735499 10.612421 10.840045 46 H 7.326552 6.549349 2.672384 8.578561 7.911231 47 H 11.255777 11.134141 4.655524 12.617842 12.511318 48 H 9.758304 8.770107 4.633547 10.981260 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757426 8.824174 0.000000 24 C 7.927863 2.536964 9.767617 0.000000 25 C 2.091005 7.699708 5.218978 8.157897 0.000000 26 C 9.012361 3.023582 11.071414 1.401236 9.323947 27 C 8.091260 3.766458 9.712853 1.400757 7.972796 28 C 10.087390 4.405309 12.173987 2.421842 10.196566 29 C 9.271146 4.947945 10.947642 2.421762 8.972996 30 C 10.203534 5.203662 12.117463 2.791817 10.036407 31 C 11.465265 6.617544 13.394552 4.229875 11.154527 32 H 4.770393 4.231078 4.835992 5.697104 5.925029 33 H 3.246457 3.814692 6.102482 4.684877 3.888326 34 H 2.643254 4.438598 5.189351 5.964079 4.134464 35 H 6.320718 4.867869 5.699455 4.860009 6.509970 36 H 5.985847 5.798782 4.305968 6.373705 6.460859 37 H 6.875735 4.679297 5.931985 5.331555 7.535596 38 H 3.771416 5.620950 5.059966 5.619228 3.252218 39 H 4.683143 7.216730 3.372613 7.354130 4.242478 40 H 4.579181 8.521088 2.162894 9.984514 5.827207 41 H 5.644797 9.388123 2.141289 9.781831 5.304576 42 H 1.081180 6.856185 4.882328 8.266390 3.151920 43 H 7.552463 1.079888 9.794428 2.941802 8.485326 44 H 3.135258 8.549844 5.752523 8.770802 1.080467 45 H 9.158603 2.728239 11.316552 2.161788 9.692218 46 H 7.444931 4.029833 8.801537 2.146367 7.210081 47 H 10.962615 5.069666 13.168890 3.406335 11.134043 48 H 9.599366 5.890124 11.099442 3.406529 9.075790 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805971 6.151119 8.075780 7.530095 8.391203 33 H 5.786710 4.960626 6.884728 6.204510 7.063377 34 H 6.995809 6.429903 8.227355 7.750822 8.559058 35 H 6.180074 4.658350 7.120024 5.841436 6.973976 36 H 7.649621 6.346222 8.706512 7.581294 8.675812 37 H 6.462047 5.534748 7.555405 6.775310 7.690960 38 H 6.958637 5.260758 7.820188 6.349944 7.554595 39 H 8.744976 6.944582 9.631076 8.024002 9.310153 40 H 11.155495 10.227866 12.390982 11.559709 12.575285 41 H 11.163007 9.422680 12.094970 10.502527 11.794161 42 H 9.281089 8.591462 10.435903 9.826167 10.682570 43 H 2.917289 4.303892 4.247987 5.302270 5.277666 44 H 9.943488 8.441670 10.715208 9.332748 10.435025 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388668 3.331489 0.000000 34 H 9.937541 2.564120 1.782712 0.000000 35 H 8.222570 3.061683 4.264263 4.697650 0.000000 36 H 9.960143 2.503630 4.746087 4.523810 1.777639 37 H 9.003571 2.488678 4.907938 4.832003 1.774801 38 H 8.734627 4.038609 2.564731 3.506023 3.447965 39 H 10.467108 4.296938 4.513389 4.671073 3.444031 40 H 13.940322 4.520140 6.127556 4.696905 6.459986 41 H 12.944520 5.781680 6.577702 6.218660 5.487909 42 H 11.991089 4.678804 3.637619 2.535338 6.706585 43 H 6.619894 5.167465 4.629969 5.200455 5.930450 44 H 11.464895 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826786 5.993660 7.001266 6.635626 46 H 4.601497 5.589860 4.455215 5.929003 3.817762 47 H 2.673790 8.951756 7.780660 9.068288 8.134823 48 H 2.673132 8.066157 6.689106 8.290253 6.069997 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799587 0.000000 39 H 3.088037 4.628123 2.393980 0.000000 40 H 4.983757 6.205702 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728976 2.502538 4.297242 42 H 6.207362 6.992186 4.582393 5.347791 4.209572 43 H 6.843339 5.656714 6.599133 8.271686 9.361413 44 H 7.147114 8.296637 3.769568 4.603999 6.602422 45 H 7.949947 6.661642 7.480037 9.249020 11.194645 46 H 5.529155 4.944768 4.338114 5.922136 9.465289 47 H 9.687168 8.461095 8.855016 10.690906 13.299184 48 H 7.836259 7.198980 6.441391 8.002395 11.899754 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430336 7.506897 0.000000 44 H 5.508108 4.168238 9.338759 0.000000 45 H 11.601073 9.305426 2.268931 10.391059 0.000000 46 H 8.400476 8.012549 4.772796 7.647460 4.294946 47 H 13.148249 11.264341 4.704707 11.663119 2.461868 48 H 10.447024 10.245085 6.322045 9.320869 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875900375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000688 -0.000003282 -0.000001958 2 9 0.000000402 -0.000002433 -0.000000309 3 9 -0.000000218 0.000001268 0.000000223 4 8 -0.000000276 0.000001420 0.000000659 5 7 -0.000000117 -0.000001149 0.000003093 6 7 -0.000000012 -0.000000312 -0.000001510 7 7 -0.000000144 0.000000280 0.000003786 8 7 0.000000015 -0.000001292 0.000005225 9 7 -0.000000452 0.000002741 -0.000000555 10 6 -0.000000032 -0.000000024 0.000000139 11 6 0.000000138 -0.000000404 -0.000001611 12 6 0.000000157 -0.000001445 0.000001374 13 6 -0.000000084 0.000000354 0.000000205 14 6 0.000000017 0.000001041 -0.000002781 15 6 0.000000357 -0.000000963 -0.000001675 16 6 0.000000167 -0.000000866 -0.000000160 17 6 -0.000000292 0.000001919 0.000000518 18 6 0.000000203 -0.000001161 -0.000001537 19 6 0.000000100 -0.000000619 -0.000000060 20 6 -0.000000374 0.000002264 0.000000468 21 6 0.000000000 -0.000001969 0.000003696 22 6 0.000000501 -0.000002708 -0.000001643 23 6 -0.000000186 0.000000967 0.000000249 24 6 0.000000198 -0.000000316 -0.000001341 25 6 -0.000000467 0.000000073 0.000005043 26 6 0.000000362 -0.000001108 -0.000001636 27 6 -0.000000167 0.000001331 -0.000000924 28 6 0.000000115 -0.000000329 -0.000001487 29 6 -0.000000252 0.000002091 -0.000000624 30 6 -0.000000166 0.000001277 -0.000000948 31 6 -0.000000186 0.000002122 -0.000000794 32 1 0.000000353 -0.000001436 -0.000002018 33 1 0.000000114 -0.000001401 0.000001576 34 1 0.000000340 -0.000002574 0.000000932 35 1 -0.000000169 0.000002007 -0.000002397 36 1 -0.000000049 0.000001489 -0.000002792 37 1 0.000000149 0.000000669 -0.000004054 38 1 -0.000000344 0.000001546 0.000001817 39 1 -0.000000501 0.000002908 0.000000668 40 1 0.000000269 -0.000001612 -0.000000271 41 1 -0.000000594 0.000003484 0.000000685 42 1 0.000000315 -0.000003125 0.000003191 43 1 0.000000705 -0.000003725 -0.000001880 44 1 -0.000000523 0.000001033 0.000006051 45 1 0.000000489 -0.000002351 -0.000002116 46 1 -0.000000285 0.000001924 -0.000000566 47 1 0.000000258 -0.000000955 -0.000001743 48 1 -0.000000519 0.000003348 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001654 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 0.000000048 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= 6.37D-12 DEPred=-7.24D-12 R=-8.79D-01 Trust test=-8.79D-01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00274 0.00400 0.00490 0.00536 Eigenvalues --- 0.00812 0.00930 0.01271 0.01471 0.01506 Eigenvalues --- 0.01565 0.01806 0.01913 0.02083 0.02105 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02194 Eigenvalues --- 0.02200 0.02206 0.02212 0.02235 0.02239 Eigenvalues --- 0.02266 0.02273 0.02283 0.02318 0.02399 Eigenvalues --- 0.02448 0.02497 0.02517 0.02806 0.04039 Eigenvalues --- 0.04872 0.05134 0.05260 0.05640 0.05647 Eigenvalues --- 0.05719 0.05829 0.06729 0.06859 0.07058 Eigenvalues --- 0.07766 0.08374 0.08432 0.09237 0.12486 Eigenvalues --- 0.14449 0.14953 0.15904 0.15948 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16018 0.16090 0.16114 0.16403 0.17268 Eigenvalues --- 0.17450 0.19419 0.20412 0.20968 0.22016 Eigenvalues --- 0.22489 0.22737 0.23439 0.23957 0.24095 Eigenvalues --- 0.24337 0.24502 0.24877 0.24990 0.25018 Eigenvalues --- 0.25273 0.25534 0.25975 0.26971 0.27512 Eigenvalues --- 0.28310 0.29226 0.29540 0.30645 0.31466 Eigenvalues --- 0.32740 0.33460 0.33876 0.34105 0.34523 Eigenvalues --- 0.34563 0.34584 0.34641 0.34973 0.35116 Eigenvalues --- 0.35462 0.35495 0.35508 0.35577 0.35635 Eigenvalues --- 0.35673 0.35745 0.35932 0.36094 0.36326 Eigenvalues --- 0.37130 0.39728 0.40431 0.42037 0.42542 Eigenvalues --- 0.43015 0.43395 0.44371 0.45889 0.46154 Eigenvalues --- 0.46735 0.46894 0.47262 0.47508 0.47676 Eigenvalues --- 0.48025 0.49432 0.49647 0.50609 0.52530 Eigenvalues --- 0.53114 0.53311 0.54855 0.56820 0.60774 Eigenvalues --- 0.64267 0.66358 1.29728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.76918506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41052 0.58948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24195 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A45 2.00336 0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 -0.00000 0.00000 -0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00000 0.00000 -0.00000 2.09123 A54 1.92533 0.00000 -0.00000 -0.00000 -0.00000 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3.13992 0.00000 -0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.820439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554418 2.612623 2 9 0 -3.554101 -0.918732 1.742616 3 9 0 -6.940550 -0.985282 -1.485628 4 8 0 -0.784114 0.303290 -1.225338 5 7 0 -2.199455 2.004273 0.782221 6 7 0 1.568146 -1.038739 0.239122 7 7 0 -1.991274 2.741558 -0.328108 8 7 0 -3.824339 3.467296 0.764386 9 7 0 8.693686 0.786831 -1.728485 10 6 0 -1.506138 -0.181092 -0.119026 11 6 0 -0.868133 -1.540066 0.288640 12 6 0 -1.384152 0.833185 1.043639 13 6 0 -2.976525 -0.398005 -0.489637 14 6 0 -0.782427 -2.491889 -0.907132 15 6 0 0.497501 -1.352356 0.898684 16 6 0 -3.934369 -0.761360 0.455060 17 6 0 -3.421660 -0.240926 -1.802846 18 6 0 2.667397 -0.934176 1.067762 19 6 0 -5.270292 -0.964676 0.156705 20 6 0 -4.753946 -0.436116 -2.156020 21 6 0 -3.301354 2.439536 1.411842 22 6 0 2.413735 -1.176041 2.390434 23 6 0 -5.653383 -0.794681 -1.165156 24 6 0 3.971994 -0.574262 0.481015 25 6 0 -2.989381 3.607820 -0.294056 26 6 0 5.156448 -0.667364 1.223890 27 6 0 4.031425 -0.129723 -0.846001 28 6 0 6.373274 -0.316156 0.661447 29 6 0 5.243933 0.222485 -1.419589 30 6 0 6.418292 0.131058 -0.664581 31 6 0 7.678707 0.494315 -1.253996 32 1 0 -1.521198 -1.971802 1.054361 33 1 0 -0.339194 1.142131 1.125790 34 1 0 -1.713608 0.407260 1.991246 35 1 0 -0.121857 -2.073042 -1.666944 36 1 0 -1.771679 -2.650010 -1.342608 37 1 0 -0.383982 -3.456966 -0.587146 38 1 0 -1.023635 1.239204 -1.344021 39 1 0 -2.696368 0.033099 -2.559920 40 1 0 -5.980225 -1.242319 0.925515 41 1 0 -5.096641 -0.315175 -3.176433 42 1 0 -3.668928 1.986840 2.322285 43 1 0 3.092687 -1.145373 3.229624 44 1 0 -3.111369 4.364551 -1.055559 45 1 0 5.134157 -1.028244 2.246407 46 1 0 3.113970 -0.062321 -1.418616 47 1 0 7.288017 -0.391353 1.238413 48 1 0 5.287269 0.568751 -2.446102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974420 3.361752 6.046367 2.987779 0.000000 6 N 2.561299 5.339692 8.681908 3.078769 4.873366 7 N 5.886138 4.486429 6.302739 2.864857 1.348984 8 N 7.043159 4.501911 5.882073 4.817976 2.186550 9 N 9.345889 12.843900 15.736222 9.503455 11.244836 10 C 3.802860 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569221 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144655 6.366081 2.813234 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307446 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258011 9.941582 4.324646 5.692299 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595017 21 C 5.818030 3.383971 5.776544 4.225490 1.341662 22 C 1.715563 6.008406 10.127334 5.048610 5.829431 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638874 11.095956 5.128577 6.695249 25 C 7.008541 4.995660 6.174801 4.080491 2.086557 26 C 4.699586 8.729600 12.400803 6.498551 7.838497 27 C 4.972449 8.053799 11.023853 4.849826 6.784461 28 C 6.074762 10.004239 13.502428 7.427778 8.882042 29 C 6.290034 9.418456 12.244374 6.031718 7.964093 30 C 6.756560 10.312385 13.430525 7.226256 8.936876 31 C 8.190391 11.711207 14.695766 8.465026 10.198247 32 H 2.790079 2.390679 6.065817 3.303992 4.042680 33 H 3.268001 3.868237 7.411025 2.535629 2.078918 34 H 3.213951 2.281992 6.430299 3.349803 2.061126 35 H 4.399199 4.973714 6.907291 2.506104 5.190310 36 H 4.819696 3.961434 5.432218 3.116251 5.134222 37 H 3.893074 4.681888 7.064352 3.834960 5.915762 38 H 5.159820 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950552 2.580395 2.608046 5.832207 4.985490 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674331 2.965055 5.834143 4.872588 2.128720 43 H 2.451874 6.814863 11.087158 6.080699 6.626977 44 H 7.964948 5.994904 6.593050 4.683886 3.127289 45 H 4.425599 8.703541 12.638373 6.989416 8.069812 46 H 4.903149 7.428997 10.097015 3.919960 6.111218 47 H 6.776312 10.866640 14.499147 8.468288 9.795880 48 H 7.116029 9.895846 12.363538 6.198582 8.278516 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614295 10.952186 13.042248 0.000000 10 C 3.211705 2.970009 4.411939 10.371289 0.000000 11 C 2.487818 4.469242 5.834308 10.045477 1.555651 12 C 3.587117 2.427380 3.601532 10.452255 1.547717 13 C 4.647114 3.294490 4.151134 11.795440 1.531810 14 C 2.991779 5.402365 6.896309 10.060882 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513732 4.081593 4.241382 12.908622 2.561756 17 C 5.450166 3.621610 4.528105 12.159087 2.551089 18 C 1.380554 6.096121 7.849052 6.862726 4.403861 19 C 6.839336 4.972240 4.701322 14.199099 3.854723 20 C 6.787394 4.590341 4.962818 13.509892 3.842218 21 C 6.098008 2.198852 1.322498 12.508959 3.526195 22 C 2.315602 6.491699 7.944694 7.762482 4.759487 23 C 7.360845 5.159135 5.023244 14.444961 4.320940 24 C 2.460230 6.870947 8.786199 5.387842 5.524904 25 C 6.530379 1.322039 1.355434 12.104116 4.072653 26 C 3.739465 8.069658 9.897529 4.831486 6.813951 27 C 2.841046 6.692187 8.788908 4.832755 5.585314 28 C 4.877473 8.960720 10.877334 3.508941 7.919123 29 C 4.225331 7.738558 9.875834 3.509230 6.886058 30 C 5.070406 8.811852 10.866642 2.596025 7.949318 31 C 6.474458 9.970752 12.051246 1.157967 9.279316 32 H 3.328553 4.934364 5.913740 10.940664 2.140959 33 H 3.029904 2.720543 4.205144 9.479770 2.159223 34 H 3.991335 3.302339 3.914612 11.058581 2.200556 35 H 2.749360 5.335501 7.093312 9.268034 2.809227 36 H 4.031439 5.490577 6.787803 11.022007 2.768252 37 H 3.215797 6.408758 7.849082 10.085461 3.494241 38 H 3.796406 2.055595 4.153759 9.735439 1.936663 39 H 5.212442 3.579650 4.910910 11.445205 2.724057 40 H 7.582248 5.775341 5.182111 15.049412 4.715371 41 H 7.523892 5.205754 5.608555 13.909856 4.717778 42 H 6.396924 3.226252 2.154750 13.064569 3.916323 43 H 3.358377 7.322046 8.671756 7.725765 5.769964 44 H 7.264269 2.101882 2.150719 12.353633 4.910880 45 H 4.092155 8.462346 10.132172 5.636001 7.099750 46 H 2.468007 5.925745 8.084789 5.652460 4.800879 47 H 5.842483 9.918385 11.772779 3.488052 8.900787 48 H 4.860692 7.885694 10.086138 3.488009 7.219966 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888084 18 C 3.670709 4.420316 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858504 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797852 2.528162 3.431148 6.003465 5.391946 22 C 3.914168 4.502753 6.160767 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164620 6.511820 24 C 4.939293 5.566484 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010617 6.515593 6.179347 26 C 6.158886 6.712941 8.315887 6.568134 4.720250 27 C 5.223231 5.816047 7.022132 5.362531 4.126425 28 C 7.353565 7.851414 9.420745 7.641879 5.971157 29 C 6.586500 7.097320 8.296129 6.629288 5.512090 30 C 7.536131 8.018050 9.411329 7.667402 6.300801 31 C 8.920028 9.355713 10.719816 8.979339 7.721007 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721355 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169748 3.512966 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426038 5.651293 6.478715 41 H 5.602443 5.736751 3.423540 5.338563 6.998339 42 H 4.941582 2.861129 3.751508 6.230573 5.525939 43 H 4.949067 5.360533 7.157290 5.826008 3.494441 44 H 6.457823 4.456508 4.797957 7.242705 7.037474 45 H 6.334216 6.884760 8.582908 6.862437 4.839421 46 H 4.577728 5.205548 6.170074 4.620209 3.725585 47 H 8.291223 8.760362 10.408988 8.610905 6.866590 48 H 7.057966 7.533662 8.547085 6.969731 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400276 4.187311 6.864861 4.128044 4.807186 22 C 6.649516 7.246370 1.368321 8.004905 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475053 9.256212 9.116747 25 C 4.532539 4.156459 7.381289 5.129665 4.788947 26 C 9.123754 9.106422 2.508174 10.485428 10.473451 27 C 8.096024 7.515077 2.483990 9.392790 8.887788 28 C 10.319317 10.100452 3.778964 11.672531 11.479004 29 C 9.419315 8.686434 3.763418 10.697803 10.046576 30 C 10.451201 9.912551 4.266726 11.768524 11.285610 31 C 11.805132 11.138221 5.704768 13.107071 12.500009 32 H 2.765452 3.843347 4.315226 3.984444 4.807862 33 H 4.122917 4.471169 3.654314 5.449174 5.722865 34 H 2.942332 4.211024 4.673914 4.230574 5.211022 35 H 4.556167 3.776747 4.068853 5.573200 4.937102 36 H 3.387600 2.956001 5.334732 4.162761 3.802221 37 H 4.577962 4.587845 4.291166 5.535418 5.539267 38 H 3.963751 2.855141 4.915689 5.014316 4.169085 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400266 1.083194 42 H 3.333105 4.694762 7.089089 3.995692 5.206072 43 H 7.564733 8.281334 2.213397 8.911505 9.543472 44 H 5.406872 4.676017 8.122755 5.876325 5.191867 45 H 9.247611 9.498333 2.735499 10.612420 10.840044 46 H 7.326554 6.549350 2.672384 8.578562 7.911232 47 H 11.255776 11.134139 4.655524 12.617841 12.511317 48 H 9.758306 8.770107 4.633547 10.981261 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757428 8.824174 0.000000 24 C 7.927863 2.536964 9.767617 0.000000 25 C 2.091005 7.699706 5.218978 8.157898 0.000000 26 C 9.012357 3.023582 11.071413 1.401236 9.323942 27 C 8.091267 3.766459 9.712854 1.400757 7.972803 28 C 10.087386 4.405309 12.173986 2.421843 10.196563 29 C 9.271152 4.947946 10.947642 2.421762 8.973003 30 C 10.203535 5.203662 12.117463 2.791817 10.036408 31 C 11.465266 6.617544 13.394552 4.229875 11.154529 32 H 4.770393 4.231079 4.835992 5.697104 5.925029 33 H 3.246456 3.814690 6.102482 4.684878 3.888326 34 H 2.643254 4.438598 5.189351 5.964080 4.134463 35 H 6.320719 4.867869 5.699454 4.860008 6.509970 36 H 5.985849 5.798783 4.305968 6.373705 6.460859 37 H 6.875736 4.679298 5.931984 5.331555 7.535596 38 H 3.771416 5.620949 5.059965 5.619228 3.252219 39 H 4.683144 7.216729 3.372613 7.354130 4.242479 40 H 4.579183 8.521088 2.162894 9.984515 5.827207 41 H 5.644799 9.388123 2.141289 9.781830 5.304576 42 H 1.081180 6.856184 4.882332 8.266390 3.151920 43 H 7.552461 1.079888 9.794428 2.941802 8.485324 44 H 3.135258 8.549842 5.752523 8.770803 1.080467 45 H 9.158594 2.728238 11.316551 2.161788 9.692209 46 H 7.444942 4.029834 8.801538 2.146367 7.210095 47 H 10.962609 5.069665 13.168889 3.406335 11.134036 48 H 9.599375 5.890125 11.099442 3.406529 9.075802 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151118 8.075781 7.530094 8.391203 33 H 5.786707 4.960633 6.884725 6.204515 7.063378 34 H 6.995807 6.429908 8.227354 7.750826 8.559059 35 H 6.180077 4.658345 7.120027 5.841432 6.973976 36 H 7.649624 6.346218 8.706514 7.581291 8.675811 37 H 6.462051 5.534742 7.555408 6.775305 7.690959 38 H 6.958634 5.260762 7.820186 6.349948 7.554595 39 H 8.744975 6.944582 9.631074 8.024002 9.310153 40 H 11.155495 10.227867 12.390982 11.559710 12.575285 41 H 11.163007 9.422680 12.094969 10.502526 11.794161 42 H 9.281085 8.591467 10.435899 9.826173 10.682570 43 H 2.917288 4.303893 4.247986 5.302271 5.277666 44 H 9.943484 8.441678 10.715204 9.332755 10.435027 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388670 3.331489 0.000000 34 H 9.937542 2.564120 1.782712 0.000000 35 H 8.222569 3.061683 4.264263 4.697650 0.000000 36 H 9.960143 2.503630 4.746087 4.523809 1.777639 37 H 9.003570 2.488678 4.907938 4.832003 1.774801 38 H 8.734628 4.038609 2.564731 3.506023 3.447965 39 H 10.467108 4.296938 4.513389 4.671073 3.444030 40 H 13.940322 4.520140 6.127556 4.696905 6.459986 41 H 12.944519 5.781680 6.577702 6.218660 5.487908 42 H 11.991090 4.678806 3.637618 2.535338 6.706586 43 H 6.619895 5.167465 4.629968 5.200454 5.930450 44 H 11.464897 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826787 5.993653 7.001261 6.635631 46 H 4.601497 5.589858 4.455227 5.929011 3.817753 47 H 2.673790 8.951757 7.780655 9.068284 8.134826 48 H 2.673132 8.066155 6.689115 8.290259 6.069991 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799587 0.000000 39 H 3.088037 4.628122 2.393980 0.000000 40 H 4.983756 6.205702 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207364 6.992187 4.582394 5.347794 4.209576 43 H 6.843340 5.656716 6.599132 8.271685 9.361413 44 H 7.147114 8.296637 3.769568 4.604000 6.602422 45 H 7.949952 6.661650 7.480033 9.249019 11.194645 46 H 5.529148 4.944758 4.338122 5.922137 9.465290 47 H 9.687172 8.461100 8.855012 10.690904 13.299183 48 H 7.836254 7.198972 6.441397 8.002395 11.899755 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.430335 7.506895 0.000000 44 H 5.508108 4.168238 9.338757 0.000000 45 H 11.601073 9.305418 2.268928 10.391050 0.000000 46 H 8.400475 8.012559 4.772798 7.647474 4.294946 47 H 13.148248 11.264334 4.704706 11.663112 2.461868 48 H 10.447023 10.245094 6.322047 9.320882 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874911057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 334. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000667 -0.000003123 -0.000001948 2 9 0.000000406 -0.000002430 -0.000000302 3 9 -0.000000228 0.000001268 0.000000223 4 8 -0.000000263 0.000001409 0.000000663 5 7 -0.000000136 -0.000001173 0.000003184 6 7 -0.000000094 -0.000000202 -0.000001525 7 7 -0.000000167 0.000000252 0.000003717 8 7 -0.000000046 -0.000001429 0.000005143 9 7 -0.000000455 0.000002733 -0.000000556 10 6 -0.000000046 -0.000000027 0.000000138 11 6 0.000000142 -0.000000417 -0.000001603 12 6 0.000000181 -0.000001486 0.000001369 13 6 -0.000000093 0.000000360 0.000000202 14 6 0.000000013 0.000001046 -0.000002795 15 6 0.000000415 -0.000001083 -0.000001697 16 6 0.000000172 -0.000000848 -0.000000190 17 6 -0.000000269 0.000001920 0.000000553 18 6 0.000000141 -0.000001153 -0.000001537 19 6 0.000000104 -0.000000618 -0.000000044 20 6 -0.000000371 0.000002263 0.000000459 21 6 0.000000020 -0.000001898 0.000003691 22 6 0.000000504 -0.000002832 -0.000001591 23 6 -0.000000187 0.000000959 0.000000257 24 6 0.000000224 -0.000000296 -0.000001335 25 6 -0.000000431 0.000000211 0.000005133 26 6 0.000000446 -0.000001152 -0.000001615 27 6 -0.000000160 0.000001398 -0.000000983 28 6 0.000000134 -0.000000332 -0.000001615 29 6 -0.000000150 0.000002139 -0.000000558 30 6 -0.000000150 0.000001279 -0.000000950 31 6 -0.000000295 0.000002100 -0.000000741 32 1 0.000000359 -0.000001431 -0.000002017 33 1 0.000000133 -0.000001407 0.000001579 34 1 0.000000345 -0.000002571 0.000000925 35 1 -0.000000175 0.000001998 -0.000002392 36 1 -0.000000042 0.000001485 -0.000002792 37 1 0.000000149 0.000000666 -0.000004053 38 1 -0.000000350 0.000001548 0.000001816 39 1 -0.000000505 0.000002907 0.000000664 40 1 0.000000266 -0.000001611 -0.000000273 41 1 -0.000000596 0.000003481 0.000000681 42 1 0.000000326 -0.000003123 0.000003172 43 1 0.000000712 -0.000003742 -0.000001885 44 1 -0.000000521 0.000001026 0.000006045 45 1 0.000000481 -0.000002401 -0.000002130 46 1 -0.000000315 0.000001960 -0.000000548 47 1 0.000000242 -0.000001005 -0.000001759 48 1 -0.000000540 0.000003382 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001657 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 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 36 DE= 4.55D-12 DEPred=-6.82D-12 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00181 0.00246 0.00370 0.00494 0.00532 Eigenvalues --- 0.00820 0.00933 0.01254 0.01452 0.01507 Eigenvalues --- 0.01576 0.01806 0.01912 0.02084 0.02105 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02207 0.02212 0.02232 0.02239 Eigenvalues --- 0.02265 0.02273 0.02283 0.02319 0.02396 Eigenvalues --- 0.02448 0.02502 0.02512 0.02805 0.04039 Eigenvalues --- 0.04873 0.05136 0.05257 0.05640 0.05644 Eigenvalues --- 0.05719 0.05838 0.06624 0.06804 0.07040 Eigenvalues --- 0.07727 0.08367 0.08426 0.09236 0.12495 Eigenvalues --- 0.14301 0.14860 0.15899 0.15942 0.15992 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16019 0.16088 0.16125 0.16379 0.17254 Eigenvalues --- 0.17396 0.19234 0.20378 0.20999 0.22021 Eigenvalues --- 0.22485 0.22742 0.23433 0.23935 0.24081 Eigenvalues --- 0.24327 0.24456 0.24873 0.24981 0.24998 Eigenvalues --- 0.25275 0.25508 0.25976 0.26938 0.27515 Eigenvalues --- 0.28231 0.29259 0.29557 0.30647 0.31455 Eigenvalues --- 0.32712 0.33417 0.33876 0.34091 0.34522 Eigenvalues --- 0.34560 0.34584 0.34648 0.34972 0.35086 Eigenvalues --- 0.35466 0.35501 0.35509 0.35566 0.35632 Eigenvalues --- 0.35672 0.35736 0.35931 0.36091 0.36323 Eigenvalues --- 0.37102 0.39612 0.40418 0.42049 0.42521 Eigenvalues --- 0.42971 0.43334 0.44326 0.45890 0.46111 Eigenvalues --- 0.46730 0.46899 0.47263 0.47501 0.47678 Eigenvalues --- 0.48017 0.49420 0.49442 0.50597 0.52588 Eigenvalues --- 0.53145 0.53275 0.54833 0.56831 0.60697 Eigenvalues --- 0.64194 0.66375 1.29743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.46703208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81331292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 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D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12402 -0.00000 0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.268299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554415 2.612630 2 9 0 -3.554099 -0.918720 1.742622 3 9 0 -6.940550 -0.985287 -1.485619 4 8 0 -0.784114 0.303281 -1.225341 5 7 0 -2.199452 2.004277 0.782208 6 7 0 1.568145 -1.038736 0.239127 7 7 0 -1.991267 2.741558 -0.328123 8 7 0 -3.824344 3.467290 0.764354 9 7 0 8.693683 0.786840 -1.728483 10 6 0 -1.506137 -0.181094 -0.119025 11 6 0 -0.868133 -1.540065 0.288649 12 6 0 -1.384149 0.833190 1.043633 13 6 0 -2.976524 -0.398007 -0.489635 14 6 0 -0.782428 -2.491896 -0.907118 15 6 0 0.497501 -1.352354 0.898691 16 6 0 -3.934368 -0.761356 0.455066 17 6 0 -3.421660 -0.240935 -1.802844 18 6 0 2.667398 -0.934176 1.067765 19 6 0 -5.270292 -0.964672 0.156713 20 6 0 -4.753947 -0.436127 -2.156015 21 6 0 -3.301358 2.439537 1.411819 22 6 0 2.413738 -1.176040 2.390438 23 6 0 -5.653383 -0.794684 -1.165149 24 6 0 3.971994 -0.574261 0.481018 25 6 0 -2.989379 3.607815 -0.294083 26 6 0 5.156456 -0.667421 1.223873 27 6 0 4.031416 -0.129662 -0.845980 28 6 0 6.373281 -0.316209 0.661430 29 6 0 5.243923 0.222549 -1.419567 30 6 0 6.418290 0.131065 -0.664578 31 6 0 7.678705 0.494324 -1.253993 32 1 0 -1.521198 -1.971797 1.054372 33 1 0 -0.339191 1.142137 1.125781 34 1 0 -1.713604 0.407272 1.991243 35 1 0 -0.121857 -2.073054 -1.666932 36 1 0 -1.771680 -2.650018 -1.342593 37 1 0 -0.383985 -3.456971 -0.587127 38 1 0 -1.023631 1.239195 -1.344028 39 1 0 -2.696368 0.033083 -2.559920 40 1 0 -5.980224 -1.242309 0.925524 41 1 0 -5.096642 -0.315191 -3.176429 42 1 0 -3.668936 1.986844 2.322261 43 1 0 3.092692 -1.145370 3.229627 44 1 0 -3.111366 4.364542 -1.055590 45 1 0 5.134171 -1.028351 2.246372 46 1 0 3.113954 -0.062216 -1.418580 47 1 0 7.288030 -0.391453 1.238380 48 1 0 5.287252 0.568862 -2.446064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533283 4.239683 6.295226 0.000000 5 N 4.974428 3.361752 6.046366 2.987779 0.000000 6 N 2.561299 5.339690 8.681907 3.078766 4.873362 7 N 5.886145 4.486431 6.302743 2.864858 1.348984 8 N 7.043169 4.501902 5.882054 4.817971 2.186550 9 N 9.345888 12.843896 15.736221 9.503452 11.244826 10 C 3.802863 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569228 2.875145 6.370053 2.406052 1.450692 13 C 4.988725 2.363833 4.129211 2.416554 2.827083 14 C 3.953722 4.144656 6.366082 2.813233 5.007729 15 C 1.744948 4.161216 7.819481 2.982478 4.307447 16 C 5.222685 1.351728 3.585183 3.725765 3.281110 17 C 6.218369 3.612100 3.610718 2.754329 3.635556 18 C 2.535282 6.258010 9.941582 4.324646 5.692299 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371680 4.107542 2.352072 4.143966 4.595016 21 C 5.818039 3.383962 5.776529 4.225485 1.341662 22 C 1.715563 6.008408 10.127335 5.048614 5.829438 23 C 7.477917 3.588525 1.340086 4.991887 4.853455 24 C 3.981455 7.638873 11.095955 5.128577 6.695246 25 C 7.008549 4.995657 6.174795 4.080488 2.086557 26 C 4.699586 8.729606 12.400804 6.498559 7.838521 27 C 4.972447 8.053788 11.023850 4.849812 6.784424 28 C 6.074762 10.004243 13.502429 7.427784 8.882061 29 C 6.290032 9.418447 12.244371 6.031705 7.964057 30 C 6.756559 10.312382 13.430524 7.226253 8.936867 31 C 8.190389 11.711203 14.695765 8.465023 10.198238 32 H 2.790079 2.390679 6.065817 3.303992 4.042681 33 H 3.268010 3.868238 7.411025 2.535628 2.078918 34 H 3.213958 2.281993 6.430300 3.349803 2.061126 35 H 4.399196 4.973715 6.907293 2.506103 5.190310 36 H 4.819694 3.961435 5.432219 3.116249 5.134222 37 H 3.893069 4.681888 7.064352 3.834960 5.915762 38 H 5.159823 4.537320 6.322840 0.973340 2.547310 39 H 6.417866 4.489265 4.494917 2.347515 3.911822 40 H 6.950554 2.580396 2.608045 5.832207 4.985489 41 H 8.324265 5.190448 2.589954 4.773590 5.426274 42 H 5.674342 2.965041 5.834121 4.872583 2.128720 43 H 2.451875 6.814865 11.087160 6.080703 6.626984 44 H 7.964956 5.994903 6.593046 4.683883 3.127289 45 H 4.425600 8.703552 12.638374 6.989429 8.069859 46 H 4.903146 7.428979 10.097010 3.919931 6.111149 47 H 6.776312 10.866648 14.499149 8.468299 9.795914 48 H 7.116026 9.895832 12.363534 6.198563 8.278460 6 7 8 9 10 6 N 0.000000 7 N 5.223200 0.000000 8 N 7.046920 2.253966 0.000000 9 N 7.614296 10.952172 13.042240 0.000000 10 C 3.211703 2.970011 4.411933 10.371286 0.000000 11 C 2.487817 4.469243 5.834303 10.045478 1.555651 12 C 3.587113 2.427380 3.601532 10.452247 1.547717 13 C 4.647112 3.294493 4.151122 11.795437 1.531810 14 C 2.991780 5.402366 6.896301 10.060886 2.546498 15 C 1.296017 4.945619 6.474979 8.868799 2.534198 16 C 5.513731 4.081596 4.241369 12.908620 2.561756 17 C 5.450164 3.621614 4.528090 12.159086 2.551089 18 C 1.380554 6.096120 7.849055 6.862726 4.403861 19 C 6.839335 4.972244 4.701307 14.199097 3.854723 20 C 6.787393 4.590345 4.962800 13.509892 3.842218 21 C 6.098004 2.198853 1.322498 12.508953 3.526189 22 C 2.315603 6.491704 7.944705 7.762480 4.759490 23 C 7.360844 5.159139 5.023226 14.444960 4.320940 24 C 2.460231 6.870942 8.786199 5.387841 5.524902 25 C 6.530374 1.322040 1.355434 12.104104 4.072651 26 C 3.739461 8.069682 9.897563 4.831486 6.813958 27 C 2.841051 6.692143 8.788868 4.832755 5.585302 28 C 4.877470 8.960738 10.877363 3.508940 7.919128 29 C 4.225334 7.738516 9.875795 3.509230 6.886047 30 C 5.070407 8.811840 10.866637 2.596025 7.949315 31 C 6.474459 9.970739 12.051239 1.157967 9.279313 32 H 3.328554 4.934366 5.913735 10.940665 2.140959 33 H 3.029900 2.720540 4.205147 9.479760 2.159223 34 H 3.991332 3.302339 3.914612 11.058573 2.200557 35 H 2.749360 5.335503 7.093305 9.268037 2.809228 36 H 4.031439 5.490579 6.787792 11.022011 2.768252 37 H 3.215800 6.408760 7.849074 10.085469 3.494241 38 H 3.796401 2.055596 4.153754 9.735431 1.936663 39 H 5.212441 3.579653 4.910896 11.445204 2.724057 40 H 7.582247 5.775345 5.182097 15.049410 4.715371 41 H 7.523891 5.205758 5.608536 13.909856 4.717778 42 H 6.396921 3.226252 2.154750 13.064565 3.916316 43 H 3.358378 7.322051 8.671770 7.725761 5.769967 44 H 7.264264 2.101882 2.150719 12.353619 4.910878 45 H 4.092148 8.462393 10.132233 5.636001 7.099763 46 H 2.468017 5.925667 8.084713 5.652460 4.800855 47 H 5.842479 9.918420 11.772827 3.488052 8.900796 48 H 4.860697 7.885627 10.086072 3.488009 7.219950 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887597 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845132 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888084 18 C 3.670708 4.420316 5.879356 4.269421 2.216283 19 C 4.441564 4.372762 2.449539 4.858505 5.828230 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797847 2.528162 3.431137 6.003458 5.391945 22 C 3.914168 4.502759 6.160770 4.777116 2.434823 23 C 5.056455 5.074944 2.789130 5.164621 6.511820 24 C 4.939293 5.566482 7.018200 5.311193 3.584966 25 C 5.598208 3.473441 4.010613 6.515590 6.179346 26 C 6.158881 6.712960 8.315892 6.568118 4.720248 27 C 5.223236 5.816017 7.022123 5.362553 4.126428 28 C 7.353562 7.851428 9.420749 7.641867 5.971154 29 C 6.586504 7.097294 8.296121 6.629308 5.512093 30 C 7.536132 8.018044 9.411327 7.667405 6.300801 31 C 8.920029 9.355706 10.719814 8.979343 7.721007 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640854 34 H 2.721355 1.089914 2.897964 4.203899 3.029676 35 H 2.159930 4.169748 3.512967 1.090458 2.735952 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687790 3.764320 3.749634 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426038 5.651294 6.478715 41 H 5.602443 5.736751 3.423540 5.338563 6.998339 42 H 4.941575 2.861129 3.751494 6.230564 5.525938 43 H 4.949068 5.360539 7.157293 5.826006 3.494442 44 H 6.457822 4.456507 4.797954 7.242702 7.037473 45 H 6.334207 6.884795 8.582915 6.862405 4.839414 46 H 4.577738 5.205494 6.170058 4.620252 3.725591 47 H 8.291218 8.760386 10.408994 8.610884 6.866587 48 H 7.057973 7.533621 8.547073 6.969764 6.149811 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392056 8.106613 2.427897 0.000000 21 C 3.400264 4.187298 6.864864 4.128030 4.807171 22 C 6.649518 7.246372 1.368321 8.004906 8.520177 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908618 7.745531 1.475054 9.256211 9.116746 25 C 4.532536 4.156454 7.381289 5.129661 4.788941 26 C 9.123758 9.106425 2.508174 10.485431 10.473453 27 C 8.096016 7.515072 2.483990 9.392784 8.887784 28 C 10.319321 10.100454 3.778963 11.672534 11.479006 29 C 9.419307 8.686429 3.763418 10.697798 10.046573 30 C 10.451199 9.912550 4.266726 11.768522 11.285609 31 C 11.805129 11.138219 5.704767 13.107069 12.500008 32 H 2.765452 3.843347 4.315226 3.984444 4.807862 33 H 4.122917 4.471168 3.654314 5.449174 5.722864 34 H 2.942334 4.211024 4.673914 4.230575 5.211023 35 H 4.556169 3.776749 4.068851 5.573202 4.937104 36 H 3.387601 2.956001 5.334731 4.162763 3.802221 37 H 4.577961 4.587845 4.291165 5.535418 5.539267 38 H 3.963752 2.855143 4.915687 5.014318 4.169086 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333087 4.694745 7.089093 3.995671 5.206053 43 H 7.564736 8.281337 2.213396 8.911507 9.543475 44 H 5.406870 4.676013 8.122755 5.876322 5.191862 45 H 9.247619 9.498337 2.735498 10.612425 10.840047 46 H 7.326540 6.549339 2.672384 8.578552 7.911225 47 H 11.255783 11.134144 4.655524 12.617846 12.511320 48 H 9.758295 8.770099 4.633547 10.981252 10.095534 21 22 23 24 25 21 C 0.000000 22 C 6.833185 0.000000 23 C 4.757413 8.824176 0.000000 24 C 7.927864 2.536963 9.767617 0.000000 25 C 2.091005 7.699714 5.218973 8.157895 0.000000 26 C 9.012387 3.023585 11.071415 1.401236 9.323972 27 C 8.091230 3.766455 9.712850 1.400757 7.972759 28 C 10.087412 4.405310 12.173988 2.421842 10.196587 29 C 9.271117 4.947942 10.947638 2.421762 8.972960 30 C 10.203531 5.203660 12.117462 2.791817 10.036399 31 C 11.465260 6.617542 13.394551 4.229875 11.154518 32 H 4.770389 4.231079 4.835992 5.697105 5.925028 33 H 3.246460 3.814698 6.102482 4.684875 3.888326 34 H 2.643255 4.438602 5.189352 5.964077 4.134464 35 H 6.320713 4.867866 5.699456 4.860008 6.509967 36 H 5.985839 5.798781 4.305969 6.373705 6.460854 37 H 6.875730 4.679294 5.931984 5.331557 7.535593 38 H 3.771413 5.620952 5.059967 5.619225 3.252216 39 H 4.683133 7.216731 3.372613 7.354130 4.242473 40 H 4.579170 8.521090 2.162894 9.984514 5.827204 41 H 5.644784 9.388125 2.141289 9.781830 5.304569 42 H 1.081180 6.856195 4.882311 8.266392 3.151920 43 H 7.552474 1.079888 9.794430 2.941800 8.485333 44 H 3.135258 8.549850 5.752519 8.770799 1.080467 45 H 9.158650 2.728245 11.316554 2.161788 9.692265 46 H 7.444874 4.029828 8.801530 2.146367 7.210014 47 H 10.962652 5.069668 13.168893 3.406334 11.134080 48 H 9.599318 5.890120 11.099437 3.406529 9.075730 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722707 2.455593 2.455491 1.438058 32 H 6.805967 6.151123 8.075777 7.530099 8.391203 33 H 5.786731 4.960596 6.884742 6.204482 7.063370 34 H 6.995823 6.429882 8.227365 7.750802 8.559053 35 H 6.180060 4.658369 7.120013 5.841453 6.973978 36 H 7.649608 6.346238 8.706502 7.581310 8.675814 37 H 6.462027 5.534777 7.555391 6.775336 7.690966 38 H 6.958648 5.260734 7.820196 6.349922 7.554588 39 H 8.744978 6.944577 9.631077 8.023997 9.310152 40 H 11.155499 10.227861 12.390985 11.559704 12.575283 41 H 11.163008 9.422678 12.094970 10.502525 11.794160 42 H 9.281116 8.591435 10.435926 9.826142 10.682568 43 H 2.917294 4.303885 4.247989 5.302263 5.277662 44 H 9.943514 8.441631 10.715228 9.332708 10.435016 45 H 1.084560 3.403872 2.134147 3.875036 3.386272 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388661 3.331490 0.000000 34 H 9.937535 2.564121 1.782712 0.000000 35 H 8.222573 3.061683 4.264262 4.697651 0.000000 36 H 9.960146 2.503631 4.746087 4.523811 1.777639 37 H 9.003578 2.488677 4.907938 4.832003 1.774801 38 H 8.734620 4.038609 2.564729 3.506022 3.447964 39 H 10.467107 4.296938 4.513388 4.671073 3.444032 40 H 13.940320 4.520140 6.127557 4.696906 6.459987 41 H 12.944519 5.781680 6.577702 6.218660 5.487910 42 H 11.991086 4.678799 3.637623 2.535339 6.706579 43 H 6.619891 5.167465 4.629976 5.200459 5.930447 44 H 11.464884 6.865112 4.777785 5.186223 7.124153 45 H 4.587564 6.826777 5.993699 7.001294 6.635599 46 H 4.601497 5.589868 4.455159 5.928965 3.817803 47 H 2.673789 8.951751 7.780686 9.068307 8.134804 48 H 2.673132 8.066163 6.689064 8.290222 6.070027 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799586 0.000000 39 H 3.088036 4.628122 2.393981 0.000000 40 H 4.983758 6.205702 5.989704 4.955669 0.000000 41 H 4.457549 6.227713 4.728978 2.502538 4.297242 42 H 6.207352 6.992179 4.582389 5.347780 4.209555 43 H 6.843338 5.656712 6.599135 8.271688 9.361415 44 H 7.147110 8.296634 3.769566 4.603995 6.602420 45 H 7.949921 6.661603 7.480058 9.249023 11.194650 46 H 5.529188 4.944821 4.338069 5.922127 9.465280 47 H 9.687151 8.461070 8.855030 10.690909 13.299189 48 H 7.836285 7.199022 6.441357 8.002388 11.899747 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.430338 7.506909 0.000000 44 H 5.508102 4.168238 9.338765 0.000000 45 H 11.601073 9.305474 2.268947 10.391108 0.000000 46 H 8.400472 8.012498 4.772787 7.647389 4.294946 47 H 13.148250 11.264378 4.704712 11.663157 2.461869 48 H 10.447021 10.245042 6.322037 9.320804 4.959181 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9879095246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3468 3306. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000559 -0.000003238 -0.000001878 2 9 0.000000409 -0.000002439 -0.000000324 3 9 -0.000000199 0.000001277 0.000000218 4 8 -0.000000255 0.000001448 0.000000608 5 7 -0.000000077 -0.000001229 0.000002745 6 7 0.000000196 -0.000000207 -0.000001333 7 7 -0.000000316 0.000000286 0.000003963 8 7 -0.000000112 -0.000001072 0.000005153 9 7 -0.000000374 0.000002792 -0.000000580 10 6 0.000000044 0.000000077 0.000000189 11 6 0.000000167 -0.000000374 -0.000001589 12 6 0.000000207 -0.000001388 0.000001414 13 6 -0.000000055 0.000000333 0.000000296 14 6 0.000000017 0.000000995 -0.000002780 15 6 0.000000231 -0.000001080 -0.000001733 16 6 0.000000189 -0.000000878 -0.000000023 17 6 -0.000000444 0.000001925 0.000000315 18 6 0.000000535 -0.000001086 -0.000001483 19 6 -0.000000003 -0.000000618 -0.000000171 20 6 -0.000000336 0.000002264 0.000000478 21 6 0.000000151 -0.000001969 0.000003771 22 6 0.000000539 -0.000002713 -0.000002024 23 6 -0.000000141 0.000000964 0.000000288 24 6 0.000000042 -0.000000332 -0.000001352 25 6 -0.000000268 -0.000000091 0.000005008 26 6 0.000000086 -0.000001110 -0.000001762 27 6 -0.000000160 0.000001244 -0.000000677 28 6 0.000000119 -0.000000356 -0.000001342 29 6 -0.000000456 0.000002066 -0.000000683 30 6 -0.000000140 0.000001308 -0.000000945 31 6 -0.000000151 0.000002079 -0.000000835 32 1 0.000000314 -0.000001423 -0.000001990 33 1 0.000000112 -0.000001437 0.000001599 34 1 0.000000320 -0.000002630 0.000000939 35 1 -0.000000157 0.000002018 -0.000002413 36 1 -0.000000077 0.000001478 -0.000002803 37 1 0.000000152 0.000000663 -0.000004057 38 1 -0.000000374 0.000001549 0.000001829 39 1 -0.000000485 0.000002923 0.000000669 40 1 0.000000292 -0.000001614 -0.000000251 41 1 -0.000000576 0.000003483 0.000000718 42 1 0.000000235 -0.000003202 0.000003294 43 1 0.000000693 -0.000003737 -0.000001879 44 1 -0.000000557 0.000001045 0.000006070 45 1 0.000000525 -0.000002332 -0.000002111 46 1 -0.000000221 0.000001926 -0.000000573 47 1 0.000000295 -0.000000949 -0.000001730 48 1 -0.000000493 0.000003362 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000063 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 37 DE= 4.96D-11 DEPred=-1.27D-11 R=-3.91D+00 Trust test=-3.91D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00269 0.00391 0.00488 0.00532 Eigenvalues --- 0.00815 0.00930 0.01265 0.01472 0.01508 Eigenvalues --- 0.01568 0.01807 0.01916 0.02083 0.02106 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02193 Eigenvalues --- 0.02200 0.02206 0.02212 0.02235 0.02239 Eigenvalues --- 0.02267 0.02273 0.02283 0.02320 0.02413 Eigenvalues --- 0.02455 0.02496 0.02514 0.02806 0.04041 Eigenvalues --- 0.04872 0.05137 0.05262 0.05640 0.05646 Eigenvalues --- 0.05718 0.05834 0.06729 0.06846 0.07055 Eigenvalues --- 0.07768 0.08377 0.08430 0.09228 0.12484 Eigenvalues --- 0.14432 0.14924 0.15895 0.15945 0.15988 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16018 0.16090 0.16103 0.16373 0.17275 Eigenvalues --- 0.17434 0.19404 0.20426 0.20968 0.22016 Eigenvalues --- 0.22495 0.22743 0.23436 0.23945 0.24083 Eigenvalues --- 0.24331 0.24493 0.24873 0.24987 0.25005 Eigenvalues --- 0.25277 0.25511 0.25973 0.26989 0.27515 Eigenvalues --- 0.28262 0.29241 0.29546 0.30642 0.31466 Eigenvalues --- 0.32710 0.33466 0.33875 0.34103 0.34506 Eigenvalues --- 0.34565 0.34579 0.34644 0.34977 0.35184 Eigenvalues --- 0.35463 0.35494 0.35514 0.35567 0.35634 Eigenvalues --- 0.35672 0.35739 0.35934 0.36091 0.36335 Eigenvalues --- 0.37127 0.39681 0.40424 0.42077 0.42514 Eigenvalues --- 0.43001 0.43362 0.44410 0.45884 0.46112 Eigenvalues --- 0.46734 0.46846 0.47260 0.47523 0.47679 Eigenvalues --- 0.48029 0.49423 0.49624 0.50557 0.52593 Eigenvalues --- 0.53127 0.53283 0.54849 0.56814 0.60717 Eigenvalues --- 0.64187 0.66308 1.29648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.21871784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31990 0.68010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24195 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 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2.13952 0.00000 0.00000 -0.00000 0.00000 2.13952 A56 2.21831 0.00000 -0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 0.00000 -0.00000 0.00000 1.92132 A58 2.10997 -0.00000 -0.00000 0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 -0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 0.00000 2.08495 A65 2.07999 0.00000 -0.00000 0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 0.00000 2.09967 A71 2.07719 -0.00000 -0.00000 0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A73 2.07652 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.172652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554416 2.612626 2 9 0 -3.554101 -0.918728 1.742617 3 9 0 -6.940549 -0.985285 -1.485628 4 8 0 -0.784114 0.303288 -1.225338 5 7 0 -2.199456 2.004274 0.782217 6 7 0 1.568146 -1.038737 0.239124 7 7 0 -1.991273 2.741558 -0.328112 8 7 0 -3.824341 3.467295 0.764377 9 7 0 8.693685 0.786831 -1.728486 10 6 0 -1.506137 -0.181092 -0.119025 11 6 0 -0.868133 -1.540065 0.288643 12 6 0 -1.384152 0.833187 1.043637 13 6 0 -2.976525 -0.398006 -0.489637 14 6 0 -0.782428 -2.491891 -0.907127 15 6 0 0.497501 -1.352355 0.898687 16 6 0 -3.934369 -0.761359 0.455061 17 6 0 -3.421659 -0.240929 -1.802846 18 6 0 2.667397 -0.934175 1.067763 19 6 0 -5.270292 -0.964676 0.156706 20 6 0 -4.753945 -0.436120 -2.156019 21 6 0 -3.301356 2.439537 1.411836 22 6 0 2.413737 -1.176040 2.390435 23 6 0 -5.653382 -0.794683 -1.165156 24 6 0 3.971994 -0.574262 0.481016 25 6 0 -2.989382 3.607819 -0.294063 26 6 0 5.156451 -0.667382 1.223885 27 6 0 4.031422 -0.129704 -0.845995 28 6 0 6.373277 -0.316173 0.661441 29 6 0 5.243930 0.222504 -1.419583 30 6 0 6.418292 0.131059 -0.664581 31 6 0 7.678707 0.494316 -1.253996 32 1 0 -1.521198 -1.971799 1.054365 33 1 0 -0.339194 1.142134 1.125788 34 1 0 -1.713608 0.407264 1.991245 35 1 0 -0.121857 -2.073046 -1.666939 36 1 0 -1.771680 -2.650013 -1.342602 37 1 0 -0.383982 -3.456967 -0.587139 38 1 0 -1.023634 1.239202 -1.344022 39 1 0 -2.696367 0.033094 -2.559920 40 1 0 -5.980225 -1.242317 0.925516 41 1 0 -5.096640 -0.315181 -3.176433 42 1 0 -3.668931 1.986841 2.322278 43 1 0 3.092689 -1.145371 3.229625 44 1 0 -3.111369 4.364550 -1.055567 45 1 0 5.134162 -1.028277 2.246395 46 1 0 3.113965 -0.062287 -1.418605 47 1 0 7.288022 -0.391386 1.238402 48 1 0 5.287263 0.568785 -2.446090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533281 4.239683 6.295226 0.000000 5 N 4.974423 3.361752 6.046367 2.987779 0.000000 6 N 2.561299 5.339692 8.681908 3.078767 4.873366 7 N 5.886141 4.486429 6.302740 2.864858 1.348984 8 N 7.043162 4.501909 5.882070 4.817975 2.186549 9 N 9.345889 12.843900 15.736221 9.503454 11.244835 10 C 3.802861 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569224 2.875145 6.370053 2.406052 1.450692 13 C 4.988724 2.363833 4.129211 2.416554 2.827083 14 C 3.953723 4.144654 6.366081 2.813234 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307447 16 C 5.222684 1.351728 3.585183 3.725765 3.281110 17 C 6.218368 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258012 9.941582 4.324646 5.692300 19 C 6.533478 2.337207 2.342529 4.862466 4.316939 20 C 7.371679 4.107542 2.352072 4.143966 4.595017 21 C 5.818033 3.383968 5.776541 4.225489 1.341662 22 C 1.715563 6.008408 10.127335 5.048611 5.829434 23 C 7.477916 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638875 11.095955 5.128577 6.695249 25 C 7.008544 4.995659 6.174800 4.080491 2.086557 26 C 4.699586 8.729603 12.400803 6.498554 7.838506 27 C 4.972449 8.053796 11.023851 4.849821 6.784451 28 C 6.074762 10.004242 13.502428 7.427779 8.882050 29 C 6.290033 9.418454 12.244372 6.031714 7.964083 30 C 6.756560 10.312385 13.430524 7.226255 8.936875 31 C 8.190391 11.711207 14.695765 8.465025 10.198247 32 H 2.790079 2.390679 6.065818 3.303992 4.042680 33 H 3.268004 3.868237 7.411025 2.535628 2.078918 34 H 3.213954 2.281992 6.430300 3.349803 2.061125 35 H 4.399198 4.973713 6.907290 2.506104 5.190310 36 H 4.819695 3.961433 5.432217 3.116252 5.134222 37 H 3.893072 4.681888 7.064351 3.834961 5.915762 38 H 5.159821 4.537320 6.322838 0.973340 2.547310 39 H 6.417865 4.489265 4.494917 2.347515 3.911822 40 H 6.950553 2.580395 2.608046 5.832207 4.985489 41 H 8.324264 5.190448 2.589954 4.773590 5.426275 42 H 5.674335 2.965051 5.834138 4.872587 2.128720 43 H 2.451874 6.814865 11.087160 6.080700 6.626981 44 H 7.964951 5.994904 6.593050 4.683886 3.127289 45 H 4.425599 8.703546 12.638374 6.989420 8.069829 46 H 4.903148 7.428992 10.097012 3.919951 6.111197 47 H 6.776312 10.866644 14.499147 8.468291 9.795893 48 H 7.116028 9.895842 12.363536 6.198576 8.278500 6 7 8 9 10 6 N 0.000000 7 N 5.223203 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614295 10.952184 13.042248 0.000000 10 C 3.211704 2.970010 4.411938 10.371288 0.000000 11 C 2.487817 4.469242 5.834307 10.045477 1.555651 12 C 3.587116 2.427380 3.601532 10.452254 1.547717 13 C 4.647113 3.294491 4.151131 11.795439 1.531810 14 C 2.991779 5.402365 6.896307 10.060883 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513732 4.081594 4.241379 12.908622 2.561756 17 C 5.450165 3.621612 4.528102 12.159086 2.551089 18 C 1.380554 6.096121 7.849054 6.862726 4.403861 19 C 6.839336 4.972241 4.701319 14.199098 3.854723 20 C 6.787393 4.590342 4.962815 13.509891 3.842218 21 C 6.098007 2.198852 1.322498 12.508960 3.526194 22 C 2.315602 6.491701 7.944698 7.762482 4.759488 23 C 7.360845 5.159136 5.023241 14.444960 4.320940 24 C 2.460231 6.870946 8.786200 5.387842 5.524904 25 C 6.530378 1.322040 1.355434 12.104115 4.072653 26 C 3.739464 8.069667 9.897541 4.831486 6.813954 27 C 2.841048 6.692175 8.788897 4.832755 5.585310 28 C 4.877472 8.960727 10.877345 3.508940 7.919125 29 C 4.225332 7.738547 9.875823 3.509230 6.886055 30 C 5.070407 8.811850 10.866642 2.596025 7.949318 31 C 6.474458 9.970751 12.051246 1.157967 9.279316 32 H 3.328553 4.934364 5.913739 10.940664 2.140959 33 H 3.029904 2.720542 4.205144 9.479769 2.159223 34 H 3.991335 3.302339 3.914612 11.058581 2.200556 35 H 2.749360 5.335502 7.093311 9.268035 2.809227 36 H 4.031439 5.490578 6.787801 11.022008 2.768253 37 H 3.215797 6.408759 7.849080 10.085462 3.494241 38 H 3.796404 2.055596 4.153758 9.735437 1.936663 39 H 5.212441 3.579651 4.910907 11.445204 2.724057 40 H 7.582248 5.775342 5.182108 15.049412 4.715371 41 H 7.523891 5.205755 5.608552 13.909854 4.717778 42 H 6.396924 3.226252 2.154750 13.064570 3.916322 43 H 3.358377 7.322048 8.671761 7.725764 5.769966 44 H 7.264268 2.101882 2.150719 12.353631 4.910880 45 H 4.092153 8.462362 10.132192 5.636001 7.099755 46 H 2.468010 5.925721 8.084766 5.652460 4.800871 47 H 5.842482 9.918398 11.772795 3.488052 8.900790 48 H 4.860693 7.885675 10.086119 3.488009 7.219961 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420317 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797850 2.528162 3.431146 6.003463 5.391946 22 C 3.914168 4.502756 6.160769 4.777117 2.434823 23 C 5.056455 5.074944 2.789130 5.164619 6.511820 24 C 4.939293 5.566485 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010617 6.515593 6.179347 26 C 6.158884 6.712949 8.315889 6.568129 4.720250 27 C 5.223233 5.816039 7.022129 5.362538 4.126426 28 C 7.353564 7.851420 9.420746 7.641875 5.971156 29 C 6.586501 7.097313 8.296126 6.629294 5.512091 30 C 7.536131 8.018050 9.411328 7.667402 6.300801 31 C 8.920028 9.355713 10.719815 8.979340 7.721007 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721354 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169748 3.512965 1.090458 2.735952 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426038 5.651293 6.478716 41 H 5.602443 5.736751 3.423540 5.338562 6.998339 42 H 4.941580 2.861129 3.751505 6.230570 5.525939 43 H 4.949067 5.360535 7.157292 5.826008 3.494441 44 H 6.457823 4.456508 4.797957 7.242705 7.037474 45 H 6.334213 6.884772 8.582910 6.862427 4.839419 46 H 4.577731 5.205532 6.170069 4.620222 3.725587 47 H 8.291222 8.760371 10.408990 8.610898 6.866589 48 H 7.057968 7.533650 8.547081 6.969741 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400273 4.187308 6.864863 4.128041 4.807183 22 C 6.649517 7.246370 1.368321 8.004906 8.520176 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475053 9.256212 9.116746 25 C 4.532539 4.156459 7.381289 5.129664 4.788947 26 C 9.123756 9.106422 2.508174 10.485429 10.473451 27 C 8.096021 7.515075 2.483990 9.392788 8.887786 28 C 10.319319 10.100452 3.778964 11.672532 11.479004 29 C 9.419313 8.686432 3.763418 10.697801 10.046574 30 C 10.451201 9.912550 4.266726 11.768524 11.285609 31 C 11.805131 11.138220 5.704768 13.107071 12.500008 32 H 2.765452 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471169 3.654315 5.449174 5.722865 34 H 2.942332 4.211024 4.673915 4.230574 5.211022 35 H 4.556167 3.776747 4.068853 5.573199 4.937101 36 H 3.387600 2.956001 5.334732 4.162760 3.802220 37 H 4.577961 4.587845 4.291165 5.535417 5.539267 38 H 3.963752 2.855141 4.915688 5.014317 4.169085 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333101 4.694758 7.089091 3.995687 5.206068 43 H 7.564735 8.281335 2.213397 8.911506 9.543473 44 H 5.406872 4.676017 8.122756 5.876325 5.191867 45 H 9.247615 9.498334 2.735499 10.612423 10.840045 46 H 7.326550 6.549346 2.672384 8.578559 7.911229 47 H 11.255779 11.134140 4.655524 12.617843 12.511317 48 H 9.758302 8.770104 4.633547 10.981258 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833179 0.000000 23 C 4.757425 8.824175 0.000000 24 C 7.927864 2.536964 9.767617 0.000000 25 C 2.091005 7.699709 5.218978 8.157898 0.000000 26 C 9.012368 3.023583 11.071414 1.401236 9.323953 27 C 8.091256 3.766458 9.712852 1.400757 7.972790 28 C 10.087396 4.405309 12.173987 2.421842 10.196572 29 C 9.271143 4.947945 10.947640 2.421762 8.972991 30 C 10.203536 5.203662 12.117462 2.791817 10.036407 31 C 11.465266 6.617543 13.394551 4.229875 11.154527 32 H 4.770392 4.231079 4.835993 5.697104 5.925029 33 H 3.246457 3.814694 6.102482 4.684879 3.888326 34 H 2.643254 4.438600 5.189351 5.964080 4.134463 35 H 6.320718 4.867869 5.699453 4.860009 6.509970 36 H 5.985846 5.798782 4.305967 6.373705 6.460859 37 H 6.875735 4.679296 5.931984 5.331555 7.535596 38 H 3.771416 5.620950 5.059966 5.619227 3.252219 39 H 4.683142 7.216729 3.372613 7.354129 4.242478 40 H 4.579180 8.521090 2.162894 9.984515 5.827207 41 H 5.644796 9.388123 2.141289 9.781829 5.304576 42 H 1.081180 6.856188 4.882327 8.266392 3.151920 43 H 7.552466 1.079888 9.794430 2.941802 8.485328 44 H 3.135258 8.549845 5.752523 8.770803 1.080467 45 H 9.158613 2.728240 11.316552 2.161788 9.692228 46 H 7.444922 4.029832 8.801535 2.146367 7.210070 47 H 10.962624 5.069666 13.168890 3.406334 11.134052 48 H 9.599359 5.890123 11.099440 3.406529 9.075781 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805970 6.151119 8.075780 7.530096 8.391203 33 H 5.786716 4.960623 6.884732 6.204507 7.063378 34 H 6.995814 6.429901 8.227359 7.750820 8.559059 35 H 6.180072 4.658353 7.120022 5.841439 6.973977 36 H 7.649619 6.346225 8.706510 7.581297 8.675812 37 H 6.462042 5.534753 7.555401 6.775314 7.690960 38 H 6.958639 5.260753 7.820189 6.349940 7.554593 39 H 8.744975 6.944580 9.631074 8.024000 9.310151 40 H 11.155497 10.227865 12.390984 11.559708 12.575285 41 H 11.163006 9.422678 12.094969 10.502525 11.794159 42 H 9.281096 8.591458 10.435909 9.826165 10.682571 43 H 2.917290 4.303891 4.247987 5.302269 5.277665 44 H 9.943495 8.441664 10.715213 9.332742 10.435025 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388669 3.331489 0.000000 34 H 9.937542 2.564119 1.782712 0.000000 35 H 8.222570 3.061683 4.264263 4.697650 0.000000 36 H 9.960144 2.503630 4.746087 4.523809 1.777639 37 H 9.003571 2.488678 4.907938 4.832002 1.774801 38 H 8.734626 4.038609 2.564731 3.506023 3.447965 39 H 10.467106 4.296938 4.513389 4.671073 3.444030 40 H 13.940322 4.520140 6.127556 4.696905 6.459985 41 H 12.944517 5.781680 6.577702 6.218660 5.487907 42 H 11.991091 4.678803 3.637619 2.535338 6.706584 43 H 6.619894 5.167465 4.629971 5.200457 5.930450 44 H 11.464895 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826784 5.993669 7.001273 6.635621 46 H 4.601497 5.589861 4.455207 5.928997 3.817769 47 H 2.673790 8.951755 7.780667 9.068294 8.134820 48 H 2.673132 8.066158 6.689101 8.290249 6.070003 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088038 4.628122 2.393980 0.000000 40 H 4.983755 6.205701 5.989703 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207361 6.992185 4.582393 5.347791 4.209571 43 H 6.843339 5.656714 6.599133 8.271686 9.361415 44 H 7.147115 8.296637 3.769568 4.604000 6.602422 45 H 7.949942 6.661634 7.480041 9.249020 11.194647 46 H 5.529161 4.944777 4.338105 5.922132 9.465287 47 H 9.687165 8.461089 8.855018 10.690905 13.299186 48 H 7.836264 7.198987 6.441384 8.002392 11.899752 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.430336 7.506900 0.000000 44 H 5.508108 4.168238 9.338760 0.000000 45 H 11.601073 9.305437 2.268934 10.391069 0.000000 46 H 8.400473 8.012541 4.772794 7.647448 4.294946 47 H 13.148248 11.264350 4.704708 11.663127 2.461868 48 H 10.447021 10.245079 6.322044 9.320859 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875267892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2758 1901. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000618 -0.000003169 -0.000001961 2 9 0.000000371 -0.000002421 -0.000000388 3 9 -0.000000274 0.000001260 0.000000208 4 8 -0.000000249 0.000001438 0.000000620 5 7 -0.000000018 -0.000001198 0.000003056 6 7 0.000000119 -0.000000209 -0.000001434 7 7 -0.000000236 0.000000174 0.000003910 8 7 -0.000000110 -0.000001236 0.000005031 9 7 -0.000000451 0.000002745 -0.000000556 10 6 -0.000000094 -0.000000031 0.000000202 11 6 0.000000156 -0.000000419 -0.000001586 12 6 0.000000134 -0.000001359 0.000001402 13 6 -0.000000185 0.000000322 0.000000182 14 6 0.000000004 0.000001024 -0.000002782 15 6 0.000000288 -0.000001086 -0.000001645 16 6 0.000000248 -0.000000852 -0.000000133 17 6 -0.000000234 0.000001916 0.000000603 18 6 0.000000249 -0.000001137 -0.000001500 19 6 0.000000164 -0.000000616 0.000000009 20 6 -0.000000358 0.000002272 0.000000425 21 6 0.000000180 -0.000002017 0.000003659 22 6 0.000000548 -0.000002762 -0.000001821 23 6 -0.000000175 0.000000973 0.000000236 24 6 0.000000097 -0.000000310 -0.000001377 25 6 -0.000000456 0.000000193 0.000005129 26 6 0.000000335 -0.000001124 -0.000001689 27 6 -0.000000152 0.000001332 -0.000000845 28 6 0.000000137 -0.000000396 -0.000001371 29 6 -0.000000444 0.000002118 -0.000000670 30 6 -0.000000327 0.000001219 -0.000000832 31 6 0.000000071 0.000002197 -0.000000917 32 1 0.000000362 -0.000001420 -0.000002031 33 1 0.000000115 -0.000001429 0.000001576 34 1 0.000000357 -0.000002583 0.000000919 35 1 -0.000000158 0.000002012 -0.000002413 36 1 -0.000000052 0.000001485 -0.000002798 37 1 0.000000151 0.000000665 -0.000004055 38 1 -0.000000348 0.000001543 0.000001814 39 1 -0.000000510 0.000002906 0.000000654 40 1 0.000000251 -0.000001614 -0.000000268 41 1 -0.000000600 0.000003481 0.000000680 42 1 0.000000281 -0.000003150 0.000003249 43 1 0.000000704 -0.000003739 -0.000001884 44 1 -0.000000530 0.000001026 0.000006050 45 1 0.000000499 -0.000002399 -0.000002122 46 1 -0.000000259 0.000001965 -0.000000543 47 1 0.000000276 -0.000000992 -0.000001774 48 1 -0.000000497 0.000003403 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001657 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 0.000000034 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 38 DE= -7.00D-11 DEPred=-3.17D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00182 0.00248 0.00368 0.00493 0.00531 Eigenvalues --- 0.00819 0.00934 0.01256 0.01453 0.01508 Eigenvalues --- 0.01581 0.01806 0.01914 0.02084 0.02106 Eigenvalues --- 0.02147 0.02153 0.02183 0.02186 0.02193 Eigenvalues --- 0.02200 0.02207 0.02212 0.02233 0.02239 Eigenvalues --- 0.02266 0.02273 0.02283 0.02321 0.02398 Eigenvalues --- 0.02449 0.02503 0.02511 0.02805 0.04042 Eigenvalues --- 0.04874 0.05137 0.05259 0.05641 0.05644 Eigenvalues --- 0.05719 0.05838 0.06632 0.06823 0.07042 Eigenvalues --- 0.07732 0.08387 0.08428 0.09235 0.12497 Eigenvalues --- 0.14284 0.14854 0.15898 0.15947 0.15988 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16019 0.16088 0.16110 0.16349 0.17253 Eigenvalues --- 0.17395 0.19240 0.20364 0.20974 0.22024 Eigenvalues --- 0.22488 0.22743 0.23430 0.23937 0.24081 Eigenvalues --- 0.24319 0.24461 0.24870 0.24978 0.24998 Eigenvalues --- 0.25279 0.25494 0.25977 0.26958 0.27517 Eigenvalues --- 0.28237 0.29258 0.29560 0.30659 0.31455 Eigenvalues --- 0.32702 0.33459 0.33865 0.34087 0.34502 Eigenvalues --- 0.34561 0.34583 0.34649 0.34978 0.35113 Eigenvalues --- 0.35463 0.35496 0.35511 0.35566 0.35630 Eigenvalues --- 0.35670 0.35736 0.35936 0.36088 0.36327 Eigenvalues --- 0.37115 0.39760 0.40377 0.42070 0.42491 Eigenvalues --- 0.42930 0.43335 0.44280 0.45902 0.46104 Eigenvalues --- 0.46729 0.46890 0.47265 0.47519 0.47679 Eigenvalues --- 0.48018 0.49369 0.49465 0.50602 0.52557 Eigenvalues --- 0.53117 0.53307 0.54844 0.56823 0.60652 Eigenvalues --- 0.64105 0.66399 1.29645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.18231629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78793 0.21207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 -0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 -0.00000 0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 -0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 -0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 0.00000 -0.00000 2.18044 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 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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 0.000005 0.000004 NO Predicted change in Energy=-2.232741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554416 2.612627 2 9 0 -3.554102 -0.918726 1.742618 3 9 0 -6.940549 -0.985286 -1.485628 4 8 0 -0.784113 0.303287 -1.225338 5 7 0 -2.199456 2.004275 0.782216 6 7 0 1.568146 -1.038737 0.239125 7 7 0 -1.991272 2.741558 -0.328114 8 7 0 -3.824342 3.467294 0.764373 9 7 0 8.693685 0.786833 -1.728486 10 6 0 -1.506137 -0.181092 -0.119025 11 6 0 -0.868133 -1.540065 0.288645 12 6 0 -1.384152 0.833188 1.043637 13 6 0 -2.976524 -0.398006 -0.489636 14 6 0 -0.782428 -2.491892 -0.907124 15 6 0 0.497501 -1.352354 0.898688 16 6 0 -3.934369 -0.761358 0.455062 17 6 0 -3.421658 -0.240930 -1.802846 18 6 0 2.667398 -0.934175 1.067764 19 6 0 -5.270292 -0.964675 0.156706 20 6 0 -4.753945 -0.436122 -2.156020 21 6 0 -3.301357 2.439537 1.411833 22 6 0 2.413737 -1.176039 2.390436 23 6 0 -5.653382 -0.794684 -1.165156 24 6 0 3.971994 -0.574262 0.481016 25 6 0 -2.989381 3.607818 -0.294067 26 6 0 5.156452 -0.667391 1.223882 27 6 0 4.031420 -0.129695 -0.845991 28 6 0 6.373278 -0.316181 0.661438 29 6 0 5.243928 0.222514 -1.419580 30 6 0 6.418292 0.131060 -0.664581 31 6 0 7.678706 0.494318 -1.253997 32 1 0 -1.521198 -1.971798 1.054367 33 1 0 -0.339194 1.142135 1.125788 34 1 0 -1.713608 0.407266 1.991245 35 1 0 -0.121858 -2.073047 -1.666937 36 1 0 -1.771680 -2.650015 -1.342598 37 1 0 -0.383983 -3.456968 -0.587135 38 1 0 -1.023633 1.239201 -1.344023 39 1 0 -2.696366 0.033092 -2.559920 40 1 0 -5.980225 -1.242316 0.925516 41 1 0 -5.096639 -0.315184 -3.176433 42 1 0 -3.668933 1.986842 2.322275 43 1 0 3.092690 -1.145370 3.229626 44 1 0 -3.111369 4.364548 -1.055571 45 1 0 5.134164 -1.028293 2.246390 46 1 0 3.113962 -0.062272 -1.418599 47 1 0 7.288024 -0.391401 1.238396 48 1 0 5.287260 0.568802 -2.446085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533281 4.239683 6.295226 0.000000 5 N 4.974424 3.361752 6.046367 2.987779 0.000000 6 N 2.561299 5.339692 8.681907 3.078767 4.873366 7 N 5.886142 4.486429 6.302741 2.864858 1.348984 8 N 7.043164 4.501907 5.882068 4.817975 2.186550 9 N 9.345889 12.843900 15.736220 9.503454 11.244834 10 C 3.802862 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569225 2.875145 6.370053 2.406052 1.450692 13 C 4.988725 2.363833 4.129211 2.416554 2.827083 14 C 3.953723 4.144654 6.366080 2.813234 5.007729 15 C 1.744948 4.161218 7.819481 2.982477 4.307447 16 C 5.222685 1.351728 3.585183 3.725765 3.281110 17 C 6.218368 3.612100 3.610718 2.754329 3.635556 18 C 2.535282 6.258013 9.941582 4.324645 5.692301 19 C 6.533480 2.337207 2.342529 4.862466 4.316939 20 C 7.371680 4.107542 2.352072 4.143966 4.595017 21 C 5.818035 3.383967 5.776540 4.225488 1.341662 22 C 1.715563 6.008409 10.127335 5.048611 5.829436 23 C 7.477917 3.588525 1.340086 4.991887 4.853456 24 C 3.981455 7.638875 11.095955 5.128576 6.695249 25 C 7.008545 4.995658 6.174800 4.080490 2.086557 26 C 4.699586 8.729605 12.400803 6.498554 7.838510 27 C 4.972448 8.053795 11.023850 4.849819 6.784446 28 C 6.074762 10.004243 13.502428 7.427780 8.882053 29 C 6.290033 9.418453 12.244371 6.031711 7.964078 30 C 6.756559 10.312385 13.430523 7.226254 8.936874 31 C 8.190391 11.711207 14.695764 8.465024 10.198246 32 H 2.790079 2.390679 6.065818 3.303992 4.042680 33 H 3.268005 3.868237 7.411025 2.535628 2.078918 34 H 3.213955 2.281992 6.430300 3.349803 2.061125 35 H 4.399198 4.973713 6.907289 2.506104 5.190310 36 H 4.819695 3.961432 5.432217 3.116252 5.134222 37 H 3.893071 4.681888 7.064351 3.834961 5.915762 38 H 5.159821 4.537320 6.322838 0.973340 2.547310 39 H 6.417865 4.489265 4.494917 2.347515 3.911822 40 H 6.950555 2.580395 2.608046 5.832207 4.985489 41 H 8.324265 5.190448 2.589954 4.773590 5.426275 42 H 5.674337 2.965049 5.834136 4.872586 2.128720 43 H 2.451875 6.814866 11.087160 6.080700 6.626982 44 H 7.964952 5.994903 6.593049 4.683885 3.127289 45 H 4.425599 8.703548 12.638374 6.989421 8.069836 46 H 4.903148 7.428989 10.097011 3.919946 6.111187 47 H 6.776312 10.866646 14.499148 8.468292 9.795899 48 H 7.116028 9.895840 12.363534 6.198572 8.278492 6 7 8 9 10 6 N 0.000000 7 N 5.223203 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614296 10.952182 13.042247 0.000000 10 C 3.211704 2.970010 4.411937 10.371288 0.000000 11 C 2.487817 4.469242 5.834306 10.045478 1.555651 12 C 3.587116 2.427380 3.601532 10.452253 1.547717 13 C 4.647113 3.294491 4.151130 11.795439 1.531810 14 C 2.991779 5.402366 6.896306 10.060884 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513732 4.081594 4.241377 12.908622 2.561756 17 C 5.450164 3.621612 4.528101 12.159085 2.551089 18 C 1.380554 6.096121 7.849055 6.862727 4.403862 19 C 6.839336 4.972241 4.701317 14.199098 3.854723 20 C 6.787392 4.590343 4.962813 13.509890 3.842218 21 C 6.098008 2.198852 1.322498 12.508959 3.526193 22 C 2.315602 6.491701 7.944700 7.762482 4.759488 23 C 7.360845 5.159137 5.023239 14.444959 4.320940 24 C 2.460231 6.870946 8.786200 5.387842 5.524903 25 C 6.530377 1.322040 1.355434 12.104113 4.072652 26 C 3.739463 8.069671 9.897546 4.831486 6.813955 27 C 2.841049 6.692168 8.788891 4.832756 5.585308 28 C 4.877471 8.960730 10.877349 3.508941 7.919126 29 C 4.225332 7.738541 9.875817 3.509230 6.886053 30 C 5.070407 8.811848 10.866642 2.596025 7.949317 31 C 6.474459 9.970749 12.051246 1.157967 9.279315 32 H 3.328553 4.934364 5.913738 10.940665 2.140959 33 H 3.029904 2.720542 4.205145 9.479769 2.159223 34 H 3.991335 3.302339 3.914612 11.058581 2.200556 35 H 2.749361 5.335502 7.093310 9.268036 2.809227 36 H 4.031440 5.490579 6.787799 11.022009 2.768253 37 H 3.215797 6.408759 7.849080 10.085463 3.494241 38 H 3.796404 2.055596 4.153757 9.735436 1.936663 39 H 5.212440 3.579652 4.910906 11.445203 2.724057 40 H 7.582248 5.775342 5.182106 15.049412 4.715371 41 H 7.523891 5.205756 5.608550 13.909853 4.717778 42 H 6.396924 3.226252 2.154750 13.064570 3.916321 43 H 3.358377 7.322048 8.671763 7.725764 5.769966 44 H 7.264268 2.101882 2.150719 12.353629 4.910879 45 H 4.092152 8.462369 10.132202 5.636001 7.099756 46 H 2.468012 5.925710 8.084755 5.652461 4.800868 47 H 5.842481 9.918403 11.772803 3.488052 8.900792 48 H 4.860694 7.885665 10.086109 3.488010 7.219959 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061489 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420317 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797850 2.528162 3.431145 6.003462 5.391946 22 C 3.914168 4.502757 6.160769 4.777117 2.434823 23 C 5.056455 5.074944 2.789130 5.164619 6.511821 24 C 4.939293 5.566485 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010616 6.515593 6.179347 26 C 6.158884 6.712952 8.315890 6.568126 4.720249 27 C 5.223233 5.816035 7.022127 5.362541 4.126426 28 C 7.353563 7.851423 9.420747 7.641873 5.971156 29 C 6.586502 7.097310 8.296125 6.629297 5.512091 30 C 7.536131 8.018049 9.411327 7.667403 6.300801 31 C 8.920029 9.355712 10.719815 8.979341 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640854 34 H 2.721354 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169748 3.512965 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764321 3.749635 39 H 3.732503 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426037 5.651292 6.478716 41 H 5.602443 5.736751 3.423540 5.338562 6.998338 42 H 4.941579 2.861129 3.751503 6.230569 5.525939 43 H 4.949067 5.360536 7.157292 5.826007 3.494441 44 H 6.457823 4.456508 4.797957 7.242705 7.037474 45 H 6.334212 6.884778 8.582912 6.862422 4.839418 46 H 4.577732 5.205524 6.170066 4.620229 3.725587 47 H 8.291221 8.760375 10.408991 8.610895 6.866588 48 H 7.057969 7.533645 8.547078 6.969746 6.149809 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400272 4.187307 6.864864 4.128040 4.807182 22 C 6.649518 7.246370 1.368321 8.004907 8.520176 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908619 7.745530 1.475053 9.256212 9.116746 25 C 4.532538 4.156458 7.381290 5.129664 4.788946 26 C 9.123757 9.106422 2.508174 10.485430 10.473451 27 C 8.096020 7.515073 2.483990 9.392787 8.887784 28 C 10.319320 10.100452 3.778964 11.672533 11.479004 29 C 9.419311 8.686430 3.763418 10.697800 10.046572 30 C 10.451200 9.912549 4.266726 11.768523 11.285608 31 C 11.805131 11.138219 5.704768 13.107071 12.500007 32 H 2.765453 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471169 3.654316 5.449174 5.722865 34 H 2.942333 4.211024 4.673916 4.230574 5.211022 35 H 4.556166 3.776746 4.068853 5.573198 4.937100 36 H 3.387599 2.956001 5.334732 4.162760 3.802220 37 H 4.577961 4.587845 4.291165 5.535417 5.539267 38 H 3.963752 2.855141 4.915688 5.014317 4.169085 39 H 3.354685 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333099 4.694757 7.089092 3.995685 5.206066 43 H 7.564736 8.281336 2.213396 8.911507 9.543474 44 H 5.406871 4.676017 8.122756 5.876324 5.191866 45 H 9.247616 9.498334 2.735499 10.612424 10.840045 46 H 7.326547 6.549343 2.672384 8.578557 7.911227 47 H 11.255780 11.134141 4.655524 12.617844 12.511317 48 H 9.758300 8.770102 4.633547 10.981256 10.095534 21 22 23 24 25 21 C 0.000000 22 C 6.833181 0.000000 23 C 4.757423 8.824176 0.000000 24 C 7.927865 2.536964 9.767617 0.000000 25 C 2.091005 7.699711 5.218977 8.157898 0.000000 26 C 9.012373 3.023583 11.071414 1.401236 9.323958 27 C 8.091251 3.766457 9.712851 1.400757 7.972784 28 C 10.087400 4.405310 12.173987 2.421842 10.196576 29 C 9.271138 4.947944 10.947639 2.421762 8.972985 30 C 10.203535 5.203661 12.117462 2.791817 10.036406 31 C 11.465266 6.617543 13.394551 4.229875 11.154526 32 H 4.770391 4.231079 4.835993 5.697104 5.925029 33 H 3.246457 3.814695 6.102482 4.684879 3.888326 34 H 2.643255 4.438602 5.189351 5.964081 4.134464 35 H 6.320717 4.867868 5.699453 4.860009 6.509970 36 H 5.985845 5.798782 4.305967 6.373705 6.460858 37 H 6.875734 4.679295 5.931984 5.331555 7.535595 38 H 3.771415 5.620950 5.059966 5.619227 3.252218 39 H 4.683141 7.216729 3.372613 7.354128 4.242478 40 H 4.579179 8.521091 2.162894 9.984515 5.827206 41 H 5.644795 9.388123 2.141289 9.781828 5.304575 42 H 1.081180 6.856190 4.882325 8.266393 3.151920 43 H 7.552468 1.079888 9.794430 2.941801 8.485329 44 H 3.135258 8.549846 5.752522 8.770802 1.080467 45 H 9.158622 2.728241 11.316553 2.161788 9.692236 46 H 7.444912 4.029831 8.801533 2.146367 7.210058 47 H 10.962631 5.069667 13.168891 3.406335 11.134058 48 H 9.599350 5.890122 11.099438 3.406529 9.075770 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438059 32 H 6.805969 6.151120 8.075779 7.530096 8.391203 33 H 5.786720 4.960618 6.884736 6.204503 7.063378 34 H 6.995817 6.429898 8.227362 7.750817 8.559059 35 H 6.180069 4.658357 7.120021 5.841442 6.973977 36 H 7.649617 6.346228 8.706508 7.581300 8.675813 37 H 6.462038 5.534757 7.555398 6.775318 7.690961 38 H 6.958641 5.260749 7.820191 6.349936 7.554592 39 H 8.744975 6.944578 9.631074 8.023997 9.310150 40 H 11.155498 10.227864 12.390984 11.559707 12.575285 41 H 11.163006 9.422677 12.094968 10.502523 11.794158 42 H 9.281101 8.591454 10.435914 9.826160 10.682572 43 H 2.917291 4.303890 4.247988 5.302268 5.277665 44 H 9.943499 8.441657 10.715217 9.332735 10.435024 45 H 1.084560 3.403872 2.134146 3.875035 3.386272 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388669 3.331488 0.000000 34 H 9.937542 2.564119 1.782712 0.000000 35 H 8.222571 3.061683 4.264264 4.697650 0.000000 36 H 9.960145 2.503630 4.746088 4.523809 1.777639 37 H 9.003572 2.488678 4.907938 4.832003 1.774801 38 H 8.734625 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296938 4.513389 4.671073 3.444029 40 H 13.940322 4.520141 6.127556 4.696905 6.459984 41 H 12.944516 5.781681 6.577703 6.218660 5.487906 42 H 11.991091 4.678802 3.637619 2.535338 6.706583 43 H 6.619894 5.167465 4.629972 5.200458 5.930449 44 H 11.464893 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826783 5.993676 7.001279 6.635616 46 H 4.601497 5.589862 4.455198 5.928991 3.817777 47 H 2.673790 8.951755 7.780672 9.068298 8.134817 48 H 2.673132 8.066159 6.689094 8.290244 6.070008 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088038 4.628122 2.393980 0.000000 40 H 4.983755 6.205701 5.989703 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207359 6.992184 4.582392 5.347790 4.209568 43 H 6.843339 5.656713 6.599133 8.271686 9.361416 44 H 7.147114 8.296637 3.769567 4.603999 6.602421 45 H 7.949937 6.661627 7.480044 9.249019 11.194649 46 H 5.529167 4.944786 4.338097 5.922130 9.465285 47 H 9.687162 8.461085 8.855021 10.690905 13.299187 48 H 7.836269 7.198994 6.441378 8.002389 11.899751 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.430336 7.506903 0.000000 44 H 5.508107 4.168238 9.338761 0.000000 45 H 11.601072 9.305446 2.268937 10.391078 0.000000 46 H 8.400471 8.012532 4.772793 7.647435 4.294946 47 H 13.148247 11.264357 4.704709 11.663134 2.461868 48 H 10.447019 10.245072 6.322042 9.320847 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875521048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000594 -0.000003145 -0.000001909 2 9 0.000000411 -0.000002439 -0.000000310 3 9 -0.000000181 0.000001272 0.000000238 4 8 -0.000000259 0.000001414 0.000000621 5 7 -0.000000012 -0.000001120 0.000002937 6 7 0.000000147 -0.000000175 -0.000001456 7 7 -0.000000298 0.000000222 0.000003797 8 7 -0.000000123 -0.000001239 0.000005085 9 7 -0.000000359 0.000002765 -0.000000598 10 6 0.000000033 0.000000020 0.000000169 11 6 0.000000166 -0.000000441 -0.000001623 12 6 0.000000129 -0.000001410 0.000001401 13 6 -0.000000020 0.000000360 0.000000198 14 6 0.000000013 0.000001021 -0.000002795 15 6 0.000000274 -0.000001107 -0.000001648 16 6 0.000000100 -0.000000890 -0.000000030 17 6 -0.000000375 0.000001932 0.000000397 18 6 0.000000283 -0.000001105 -0.000001550 19 6 0.000000062 -0.000000620 -0.000000106 20 6 -0.000000391 0.000002254 0.000000508 21 6 0.000000055 -0.000002009 0.000003787 22 6 0.000000549 -0.000002789 -0.000001811 23 6 -0.000000154 0.000000977 0.000000215 24 6 0.000000125 -0.000000307 -0.000001345 25 6 -0.000000280 0.000000090 0.000005133 26 6 0.000000258 -0.000001092 -0.000001701 27 6 -0.000000136 0.000001285 -0.000000807 28 6 0.000000152 -0.000000284 -0.000001549 29 6 -0.000000203 0.000002075 -0.000000596 30 6 -0.000000072 0.000001305 -0.000001001 31 6 -0.000000478 0.000002043 -0.000000660 32 1 0.000000334 -0.000001432 -0.000002002 33 1 0.000000127 -0.000001430 0.000001572 34 1 0.000000341 -0.000002603 0.000000951 35 1 -0.000000161 0.000002016 -0.000002405 36 1 -0.000000062 0.000001487 -0.000002798 37 1 0.000000148 0.000000672 -0.000004049 38 1 -0.000000363 0.000001545 0.000001837 39 1 -0.000000490 0.000002914 0.000000670 40 1 0.000000276 -0.000001613 -0.000000270 41 1 -0.000000579 0.000003483 0.000000710 42 1 0.000000283 -0.000003148 0.000003257 43 1 0.000000698 -0.000003747 -0.000001880 44 1 -0.000000536 0.000001035 0.000006054 45 1 0.000000500 -0.000002344 -0.000002114 46 1 -0.000000265 0.000001916 -0.000000575 47 1 0.000000249 -0.000000947 -0.000001746 48 1 -0.000000511 0.000003333 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000058 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 39 DE= 5.96D-11 DEPred=-2.23D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00277 0.00401 0.00489 0.00539 Eigenvalues --- 0.00821 0.00930 0.01273 0.01480 0.01510 Eigenvalues --- 0.01571 0.01807 0.01918 0.02083 0.02106 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02194 Eigenvalues --- 0.02200 0.02206 0.02212 0.02236 0.02242 Eigenvalues --- 0.02269 0.02273 0.02283 0.02321 0.02406 Eigenvalues --- 0.02457 0.02495 0.02514 0.02807 0.04041 Eigenvalues --- 0.04873 0.05139 0.05260 0.05640 0.05646 Eigenvalues --- 0.05718 0.05834 0.06765 0.06869 0.07055 Eigenvalues --- 0.07774 0.08398 0.08430 0.09231 0.12494 Eigenvalues --- 0.14451 0.14955 0.15893 0.15944 0.15985 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16018 0.16087 0.16103 0.16349 0.17280 Eigenvalues --- 0.17462 0.19443 0.20422 0.20999 0.22019 Eigenvalues --- 0.22494 0.22741 0.23428 0.23933 0.24084 Eigenvalues --- 0.24336 0.24512 0.24873 0.24990 0.25009 Eigenvalues --- 0.25279 0.25507 0.25975 0.27014 0.27519 Eigenvalues --- 0.28318 0.29235 0.29550 0.30665 0.31466 Eigenvalues --- 0.32725 0.33543 0.33882 0.34105 0.34510 Eigenvalues --- 0.34564 0.34581 0.34648 0.34986 0.35155 Eigenvalues --- 0.35461 0.35491 0.35515 0.35570 0.35636 Eigenvalues --- 0.35674 0.35745 0.35938 0.36089 0.36337 Eigenvalues --- 0.37120 0.39679 0.40484 0.42068 0.42502 Eigenvalues --- 0.43028 0.43359 0.44445 0.45883 0.46164 Eigenvalues --- 0.46738 0.46853 0.47264 0.47516 0.47681 Eigenvalues --- 0.48027 0.49433 0.49581 0.50615 0.52612 Eigenvalues --- 0.53125 0.53312 0.54868 0.56819 0.60711 Eigenvalues --- 0.64094 0.66417 1.29595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.88651490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20339 0.79661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 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0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 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=-6.135690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554416 2.612627 2 9 0 -3.554102 -0.918728 1.742617 3 9 0 -6.940548 -0.985286 -1.485630 4 8 0 -0.784113 0.303288 -1.225337 5 7 0 -2.199457 2.004274 0.782218 6 7 0 1.568146 -1.038737 0.239125 7 7 0 -1.991273 2.741558 -0.328111 8 7 0 -3.824343 3.467294 0.764376 9 7 0 8.693685 0.786831 -1.728488 10 6 0 -1.506137 -0.181092 -0.119024 11 6 0 -0.868133 -1.540064 0.288645 12 6 0 -1.384152 0.833187 1.043638 13 6 0 -2.976524 -0.398006 -0.489637 14 6 0 -0.782428 -2.491891 -0.907125 15 6 0 0.497501 -1.352354 0.898688 16 6 0 -3.934369 -0.761359 0.455061 17 6 0 -3.421658 -0.240929 -1.802846 18 6 0 2.667398 -0.934175 1.067764 19 6 0 -5.270292 -0.964676 0.156705 20 6 0 -4.753944 -0.436120 -2.156020 21 6 0 -3.301358 2.439536 1.411835 22 6 0 2.413737 -1.176039 2.390436 23 6 0 -5.653382 -0.794683 -1.165157 24 6 0 3.971994 -0.574262 0.481016 25 6 0 -2.989382 3.607819 -0.294063 26 6 0 5.156451 -0.667384 1.223883 27 6 0 4.031422 -0.129702 -0.845994 28 6 0 6.373277 -0.316176 0.661439 29 6 0 5.243930 0.222506 -1.419583 30 6 0 6.418292 0.131059 -0.664582 31 6 0 7.678707 0.494316 -1.253998 32 1 0 -1.521198 -1.971799 1.054367 33 1 0 -0.339195 1.142135 1.125790 34 1 0 -1.713609 0.407264 1.991246 35 1 0 -0.121857 -2.073046 -1.666938 36 1 0 -1.771680 -2.650014 -1.342600 37 1 0 -0.383982 -3.456967 -0.587137 38 1 0 -1.023633 1.239203 -1.344021 39 1 0 -2.696366 0.033094 -2.559920 40 1 0 -5.980225 -1.242317 0.925514 41 1 0 -5.096638 -0.315181 -3.176434 42 1 0 -3.668934 1.986840 2.322277 43 1 0 3.092690 -1.145371 3.229626 44 1 0 -3.111369 4.364549 -1.055567 45 1 0 5.134163 -1.028281 2.246394 46 1 0 3.113964 -0.062284 -1.418603 47 1 0 7.288023 -0.391390 1.238399 48 1 0 5.287262 0.568789 -2.446090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974423 3.361751 6.046367 2.987779 0.000000 6 N 2.561299 5.339693 8.681907 3.078767 4.873366 7 N 5.886141 4.486429 6.302741 2.864858 1.348984 8 N 7.043163 4.501907 5.882068 4.817975 2.186550 9 N 9.345889 12.843901 15.736220 9.503454 11.244836 10 C 3.802861 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569224 2.875145 6.370053 2.406052 1.450692 13 C 4.988724 2.363833 4.129211 2.416554 2.827083 14 C 3.953723 4.144654 6.366080 2.813234 5.007729 15 C 1.744948 4.161218 7.819481 2.982477 4.307447 16 C 5.222685 1.351728 3.585183 3.725765 3.281110 17 C 6.218368 3.612099 3.610718 2.754329 3.635557 18 C 2.535282 6.258013 9.941582 4.324645 5.692301 19 C 6.533480 2.337207 2.342529 4.862466 4.316939 20 C 7.371680 4.107542 2.352072 4.143966 4.595017 21 C 5.818034 3.383967 5.776540 4.225488 1.341662 22 C 1.715563 6.008410 10.127336 5.048611 5.829435 23 C 7.477917 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638876 11.095955 5.128576 6.695250 25 C 7.008544 4.995658 6.174800 4.080491 2.086557 26 C 4.699586 8.729605 12.400803 6.498553 7.838508 27 C 4.972449 8.053797 11.023850 4.849820 6.784451 28 C 6.074762 10.004243 13.502428 7.427779 8.882052 29 C 6.290033 9.418454 12.244371 6.031713 7.964083 30 C 6.756560 10.312386 13.430523 7.226254 8.936876 31 C 8.190391 11.711208 14.695764 8.465024 10.198248 32 H 2.790079 2.390679 6.065818 3.303992 4.042679 33 H 3.268004 3.868237 7.411025 2.535628 2.078918 34 H 3.213955 2.281992 6.430300 3.349803 2.061125 35 H 4.399198 4.973713 6.907289 2.506104 5.190310 36 H 4.819695 3.961432 5.432217 3.116253 5.134222 37 H 3.893072 4.681888 7.064351 3.834961 5.915762 38 H 5.159820 4.537320 6.322838 0.973340 2.547310 39 H 6.417865 4.489265 4.494917 2.347515 3.911823 40 H 6.950555 2.580395 2.608046 5.832207 4.985489 41 H 8.324264 5.190448 2.589954 4.773590 5.426275 42 H 5.674336 2.965049 5.834136 4.872587 2.128720 43 H 2.451874 6.814867 11.087161 6.080700 6.626981 44 H 7.964951 5.994903 6.593049 4.683886 3.127289 45 H 4.425599 8.703548 12.638374 6.989419 8.069831 46 H 4.903148 7.428991 10.097011 3.919949 6.111196 47 H 6.776312 10.866646 14.499147 8.468291 9.795896 48 H 7.116028 9.895842 12.363534 6.198575 8.278499 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614296 10.952185 13.042249 0.000000 10 C 3.211705 2.970010 4.411937 10.371288 0.000000 11 C 2.487817 4.469242 5.834307 10.045478 1.555651 12 C 3.587117 2.427380 3.601532 10.452255 1.547717 13 C 4.647113 3.294491 4.151130 11.795439 1.531810 14 C 2.991779 5.402366 6.896307 10.060883 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513732 4.081594 4.241378 12.908622 2.561756 17 C 5.450164 3.621612 4.528101 12.159085 2.551089 18 C 1.380554 6.096121 7.849055 6.862727 4.403862 19 C 6.839336 4.972241 4.701318 14.199098 3.854723 20 C 6.787392 4.590343 4.962814 13.509890 3.842218 21 C 6.098008 2.198852 1.322498 12.508962 3.526193 22 C 2.315602 6.491701 7.944699 7.762482 4.759488 23 C 7.360845 5.159136 5.023239 14.444959 4.320940 24 C 2.460231 6.870947 8.786201 5.387842 5.524904 25 C 6.530378 1.322040 1.355434 12.104115 4.072653 26 C 3.739463 8.069668 9.897544 4.831486 6.813954 27 C 2.841048 6.692174 8.788896 4.832756 5.585310 28 C 4.877472 8.960728 10.877348 3.508941 7.919126 29 C 4.225332 7.738546 9.875823 3.509230 6.886055 30 C 5.070406 8.811850 10.866644 2.596025 7.949318 31 C 6.474459 9.970751 12.051248 1.157967 9.279316 32 H 3.328553 4.934364 5.913738 10.940665 2.140959 33 H 3.029905 2.720542 4.205145 9.479771 2.159223 34 H 3.991336 3.302339 3.914612 11.058583 2.200556 35 H 2.749360 5.335502 7.093310 9.268035 2.809227 36 H 4.031439 5.490579 6.787800 11.022008 2.768253 37 H 3.215797 6.408759 7.849080 10.085462 3.494241 38 H 3.796404 2.055596 4.153758 9.735437 1.936663 39 H 5.212440 3.579652 4.910907 11.445202 2.724057 40 H 7.582248 5.775342 5.182106 15.049412 4.715371 41 H 7.523890 5.205756 5.608551 13.909852 4.717778 42 H 6.396925 3.226252 2.154750 13.064573 3.916321 43 H 3.358377 7.322048 8.671763 7.725764 5.769966 44 H 7.264268 2.101882 2.150719 12.353631 4.910879 45 H 4.092153 8.462364 10.132196 5.636001 7.099755 46 H 2.468011 5.925719 8.084764 5.652461 4.800870 47 H 5.842482 9.918400 11.772799 3.488052 8.900791 48 H 4.860694 7.885673 10.086118 3.488010 7.219961 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061489 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845130 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420318 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721717 4.817100 2.436700 4.643153 6.143973 21 C 4.797850 2.528162 3.431145 6.003462 5.391946 22 C 3.914168 4.502757 6.160769 4.777117 2.434823 23 C 5.056455 5.074944 2.789130 5.164619 6.511821 24 C 4.939293 5.566486 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010617 6.515593 6.179347 26 C 6.158884 6.712950 8.315889 6.568128 4.720250 27 C 5.223233 5.816039 7.022128 5.362538 4.126426 28 C 7.353564 7.851422 9.420747 7.641874 5.971156 29 C 6.586501 7.097314 8.296125 6.629294 5.512091 30 C 7.536131 8.018051 9.411328 7.667402 6.300801 31 C 8.920029 9.355714 10.719815 8.979340 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640854 34 H 2.721354 1.089914 2.897964 4.203897 3.029677 35 H 2.159930 4.169748 3.512965 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764321 3.749635 39 H 3.732503 3.917612 2.133168 3.573575 4.907363 40 H 5.160208 5.044359 3.426037 5.651292 6.478716 41 H 5.602443 5.736751 3.423540 5.338562 6.998338 42 H 4.941579 2.861129 3.751504 6.230569 5.525939 43 H 4.949067 5.360536 7.157292 5.826007 3.494441 44 H 6.457823 4.456508 4.797957 7.242705 7.037474 45 H 6.334213 6.884774 8.582911 6.862425 4.839418 46 H 4.577731 5.205531 6.170068 4.620223 3.725587 47 H 8.291222 8.760373 10.408990 8.610897 6.866589 48 H 7.057969 7.533650 8.547080 6.969742 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400272 4.187307 6.864864 4.128040 4.807182 22 C 6.649518 7.246370 1.368321 8.004907 8.520176 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908620 7.745530 1.475053 9.256212 9.116745 25 C 4.532538 4.156459 7.381290 5.129664 4.788946 26 C 9.123757 9.106422 2.508174 10.485430 10.473451 27 C 8.096021 7.515073 2.483990 9.392788 8.887784 28 C 10.319320 10.100451 3.778964 11.672533 11.479004 29 C 9.419312 8.686430 3.763418 10.697801 10.046572 30 C 10.451201 9.912549 4.266726 11.768523 11.285608 31 C 11.805132 11.138218 5.704768 13.107071 12.500006 32 H 2.765453 3.843348 4.315226 3.984445 4.807863 33 H 4.122917 4.471169 3.654316 5.449174 5.722865 34 H 2.942333 4.211024 4.673917 4.230574 5.211022 35 H 4.556166 3.776745 4.068853 5.573198 4.937099 36 H 3.387599 2.956001 5.334732 4.162759 3.802220 37 H 4.577961 4.587845 4.291165 5.535417 5.539267 38 H 3.963751 2.855141 4.915688 5.014316 4.169085 39 H 3.354685 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333099 4.694757 7.089093 3.995685 5.206067 43 H 7.564736 8.281335 2.213397 8.911508 9.543473 44 H 5.406871 4.676017 8.122756 5.876324 5.191867 45 H 9.247616 9.498333 2.735499 10.612424 10.840044 46 H 7.326549 6.549344 2.672384 8.578558 7.911227 47 H 11.255780 11.134140 4.655524 12.617844 12.511317 48 H 9.758302 8.770102 4.633547 10.981257 10.095534 21 22 23 24 25 21 C 0.000000 22 C 6.833181 0.000000 23 C 4.757424 8.824176 0.000000 24 C 7.927866 2.536964 9.767617 0.000000 25 C 2.091005 7.699710 5.218977 8.157899 0.000000 26 C 9.012371 3.023583 11.071414 1.401236 9.323955 27 C 8.091257 3.766458 9.712851 1.400757 7.972790 28 C 10.087399 4.405309 12.173987 2.421842 10.196574 29 C 9.271143 4.947945 10.947639 2.421762 8.972991 30 C 10.203537 5.203662 12.117462 2.791817 10.036408 31 C 11.465268 6.617544 13.394551 4.229875 11.154528 32 H 4.770391 4.231079 4.835993 5.697104 5.925029 33 H 3.246457 3.814694 6.102482 4.684880 3.888326 34 H 2.643255 4.438602 5.189352 5.964082 4.134464 35 H 6.320717 4.867868 5.699452 4.860008 6.509970 36 H 5.985845 5.798782 4.305966 6.373705 6.460859 37 H 6.875734 4.679295 5.931984 5.331554 7.535596 38 H 3.771416 5.620950 5.059966 5.619227 3.252219 39 H 4.683142 7.216729 3.372613 7.354128 4.242478 40 H 4.579179 8.521091 2.162894 9.984516 5.827206 41 H 5.644796 9.388123 2.141289 9.781828 5.304575 42 H 1.081180 6.856190 4.882325 8.266394 3.151920 43 H 7.552468 1.079888 9.794430 2.941802 8.485329 44 H 3.135258 8.549846 5.752523 8.770803 1.080467 45 H 9.158617 2.728241 11.316553 2.161788 9.692231 46 H 7.444920 4.029832 8.801533 2.146367 7.210068 47 H 10.962628 5.069667 13.168890 3.406335 11.134054 48 H 9.599358 5.890123 11.099438 3.406529 9.075779 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438059 32 H 6.805970 6.151119 8.075780 7.530096 8.391203 33 H 5.786718 4.960623 6.884735 6.204507 7.063379 34 H 6.995816 6.429902 8.227361 7.750821 8.559061 35 H 6.180071 4.658354 7.120022 5.841439 6.973977 36 H 7.649618 6.346225 8.706509 7.581298 8.675812 37 H 6.462041 5.534753 7.555400 6.775314 7.690960 38 H 6.958639 5.260752 7.820189 6.349939 7.554593 39 H 8.744974 6.944578 9.631073 8.023997 9.310150 40 H 11.155498 10.227865 12.390985 11.559707 12.575285 41 H 11.163005 9.422676 12.094967 10.502522 11.794157 42 H 9.281099 8.591459 10.435913 9.826165 10.682574 43 H 2.917290 4.303891 4.247987 5.302269 5.277665 44 H 9.943496 8.441663 10.715215 9.332741 10.435026 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388671 3.331488 0.000000 34 H 9.937544 2.564119 1.782712 0.000000 35 H 8.222570 3.061683 4.264264 4.697650 0.000000 36 H 9.960144 2.503630 4.746088 4.523809 1.777639 37 H 9.003571 2.488678 4.907938 4.832002 1.774801 38 H 8.734625 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296939 4.513389 4.671073 3.444028 40 H 13.940322 4.520141 6.127556 4.696905 6.459984 41 H 12.944516 5.781681 6.577703 6.218660 5.487906 42 H 11.991093 4.678802 3.637619 2.535338 6.706583 43 H 6.619894 5.167465 4.629972 5.200458 5.930450 44 H 11.464896 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826784 5.993672 7.001276 6.635620 46 H 4.601497 5.589861 4.455206 5.928997 3.817771 47 H 2.673790 8.951755 7.780670 9.068296 8.134819 48 H 2.673132 8.066158 6.689100 8.290249 6.070003 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088038 4.628122 2.393980 0.000000 40 H 4.983754 6.205701 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207359 6.992184 4.582393 5.347790 4.209569 43 H 6.843339 5.656713 6.599133 8.271685 9.361416 44 H 7.147115 8.296637 3.769568 4.604000 6.602421 45 H 7.949941 6.661632 7.480041 9.249019 11.194649 46 H 5.529162 4.944779 4.338103 5.922130 9.465286 47 H 9.687164 8.461088 8.855018 10.690904 13.299187 48 H 7.836265 7.198988 6.441383 8.002390 11.899752 41 42 43 44 45 41 H 0.000000 42 H 6.129720 0.000000 43 H 10.430336 7.506903 0.000000 44 H 5.508108 4.168238 9.338760 0.000000 45 H 11.601072 9.305441 2.268935 10.391072 0.000000 46 H 8.400471 8.012540 4.772794 7.647445 4.294946 47 H 13.148247 11.264354 4.704709 11.663130 2.461868 48 H 10.447018 10.245079 6.322044 9.320857 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875199899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000610 -0.000003169 -0.000001928 2 9 0.000000406 -0.000002429 -0.000000320 3 9 -0.000000200 0.000001271 0.000000234 4 8 -0.000000258 0.000001417 0.000000624 5 7 -0.000000032 -0.000001131 0.000002983 6 7 0.000000110 -0.000000195 -0.000001475 7 7 -0.000000257 0.000000217 0.000003800 8 7 -0.000000094 -0.000001247 0.000005095 9 7 -0.000000351 0.000002776 -0.000000602 10 6 0.000000004 0.000000011 0.000000179 11 6 0.000000165 -0.000000432 -0.000001619 12 6 0.000000128 -0.000001412 0.000001396 13 6 -0.000000051 0.000000358 0.000000198 14 6 0.000000013 0.000001025 -0.000002797 15 6 0.000000283 -0.000001086 -0.000001641 16 6 0.000000130 -0.000000882 -0.000000056 17 6 -0.000000346 0.000001926 0.000000435 18 6 0.000000264 -0.000001134 -0.000001538 19 6 0.000000076 -0.000000615 -0.000000084 20 6 -0.000000381 0.000002255 0.000000487 21 6 0.000000066 -0.000002000 0.000003752 22 6 0.000000537 -0.000002772 -0.000001769 23 6 -0.000000159 0.000000974 0.000000225 24 6 0.000000125 -0.000000311 -0.000001348 25 6 -0.000000348 0.000000096 0.000005127 26 6 0.000000333 -0.000001139 -0.000001682 27 6 -0.000000130 0.000001352 -0.000000862 28 6 0.000000177 -0.000000293 -0.000001669 29 6 -0.000000117 0.000002124 -0.000000529 30 6 -0.000000029 0.000001319 -0.000001016 31 6 -0.000000608 0.000002000 -0.000000599 32 1 0.000000340 -0.000001433 -0.000002008 33 1 0.000000125 -0.000001426 0.000001571 34 1 0.000000346 -0.000002594 0.000000942 35 1 -0.000000164 0.000002012 -0.000002402 36 1 -0.000000058 0.000001487 -0.000002795 37 1 0.000000149 0.000000670 -0.000004050 38 1 -0.000000358 0.000001547 0.000001832 39 1 -0.000000496 0.000002908 0.000000666 40 1 0.000000272 -0.000001610 -0.000000270 41 1 -0.000000584 0.000003480 0.000000704 42 1 0.000000289 -0.000003142 0.000003249 43 1 0.000000703 -0.000003741 -0.000001882 44 1 -0.000000533 0.000001032 0.000006050 45 1 0.000000493 -0.000002390 -0.000002120 46 1 -0.000000287 0.000001951 -0.000000558 47 1 0.000000231 -0.000000991 -0.000001757 48 1 -0.000000534 0.000003368 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000028 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 40 DE= 2.23D-11 DEPred=-6.14D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00250 0.00376 0.00501 0.00531 Eigenvalues --- 0.00825 0.00932 0.01257 0.01455 0.01509 Eigenvalues --- 0.01583 0.01807 0.01914 0.02084 0.02105 Eigenvalues --- 0.02147 0.02153 0.02183 0.02186 0.02193 Eigenvalues --- 0.02200 0.02206 0.02212 0.02234 0.02241 Eigenvalues --- 0.02267 0.02273 0.02283 0.02322 0.02392 Eigenvalues --- 0.02448 0.02498 0.02510 0.02805 0.04042 Eigenvalues --- 0.04873 0.05138 0.05259 0.05641 0.05644 Eigenvalues --- 0.05719 0.05833 0.06656 0.06831 0.07031 Eigenvalues --- 0.07734 0.08394 0.08433 0.09232 0.12495 Eigenvalues --- 0.14227 0.14834 0.15892 0.15947 0.15980 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16019 0.16086 0.16115 0.16328 0.17251 Eigenvalues --- 0.17411 0.19186 0.20362 0.20998 0.22027 Eigenvalues --- 0.22488 0.22741 0.23426 0.23926 0.24078 Eigenvalues --- 0.24328 0.24487 0.24870 0.24972 0.24997 Eigenvalues --- 0.25281 0.25483 0.25978 0.26959 0.27520 Eigenvalues --- 0.28229 0.29252 0.29567 0.30673 0.31452 Eigenvalues --- 0.32694 0.33506 0.33884 0.34089 0.34513 Eigenvalues --- 0.34560 0.34584 0.34659 0.34984 0.35098 Eigenvalues --- 0.35466 0.35496 0.35516 0.35560 0.35630 Eigenvalues --- 0.35673 0.35737 0.35939 0.36085 0.36332 Eigenvalues --- 0.37122 0.39598 0.40463 0.42080 0.42481 Eigenvalues --- 0.42944 0.43324 0.44315 0.45898 0.46121 Eigenvalues --- 0.46729 0.46864 0.47273 0.47510 0.47681 Eigenvalues --- 0.48018 0.49268 0.49456 0.50608 0.52570 Eigenvalues --- 0.53118 0.53280 0.54846 0.56823 0.60640 Eigenvalues --- 0.64014 0.66391 1.29576 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-6.93126995D-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: 0.89042 0.10958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 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1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 -0.00000 -0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 -0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 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0.00000 0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D87 3.13877 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00709 D89 -2.95569 0.00000 0.00000 -0.00000 0.00000 -2.95569 D90 0.18601 0.00000 0.00000 0.00000 0.00000 0.18601 D91 0.19435 0.00000 0.00000 0.00000 0.00000 0.19435 D92 -2.94713 0.00000 0.00000 0.00000 0.00000 -2.94713 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 -0.00000 0.00000 0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 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 0.000005 0.000004 NO Predicted change in Energy=-8.661142D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554421 2.612624 2 9 0 -3.554100 -0.918725 1.742619 3 9 0 -6.940551 -0.985283 -1.485622 4 8 0 -0.784115 0.303284 -1.225342 5 7 0 -2.199452 2.004274 0.782214 6 7 0 1.568145 -1.038740 0.239124 7 7 0 -1.991271 2.741555 -0.328117 8 7 0 -3.824333 3.467298 0.764377 9 7 0 8.693683 0.786842 -1.728481 10 6 0 -1.506137 -0.181094 -0.119027 11 6 0 -0.868134 -1.540067 0.288642 12 6 0 -1.384149 0.833186 1.043634 13 6 0 -2.976525 -0.398007 -0.489637 14 6 0 -0.782429 -2.491894 -0.907128 15 6 0 0.497500 -1.352358 0.898685 16 6 0 -3.934369 -0.761357 0.455063 17 6 0 -3.421661 -0.240931 -1.802846 18 6 0 2.667396 -0.934178 1.067763 19 6 0 -5.270293 -0.964673 0.156709 20 6 0 -4.753948 -0.436122 -2.156017 21 6 0 -3.301349 2.439541 1.411835 22 6 0 2.413735 -1.176043 2.390435 23 6 0 -5.653384 -0.794682 -1.165152 24 6 0 3.971993 -0.574262 0.481016 25 6 0 -2.989377 3.607819 -0.294067 26 6 0 5.156450 -0.667385 1.223885 27 6 0 4.031420 -0.129699 -0.845993 28 6 0 6.373275 -0.316174 0.661442 29 6 0 5.243929 0.222511 -1.419579 30 6 0 6.418290 0.131064 -0.664578 31 6 0 7.678705 0.494324 -1.253992 32 1 0 -1.521199 -1.971801 1.054364 33 1 0 -0.339190 1.142132 1.125783 34 1 0 -1.713604 0.407264 1.991243 35 1 0 -0.121858 -2.073049 -1.666941 36 1 0 -1.771681 -2.650016 -1.342603 37 1 0 -0.383985 -3.456970 -0.587140 38 1 0 -1.023634 1.239198 -1.344027 39 1 0 -2.696369 0.033089 -2.559921 40 1 0 -5.980225 -1.242312 0.925521 41 1 0 -5.096644 -0.315184 -3.176431 42 1 0 -3.668922 1.986847 2.322280 43 1 0 3.092688 -1.145375 3.229625 44 1 0 -3.111365 4.364548 -1.055571 45 1 0 5.134161 -1.028284 2.246394 46 1 0 3.113963 -0.062281 -1.418602 47 1 0 7.288020 -0.391388 1.238403 48 1 0 5.287261 0.568796 -2.446086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533282 4.239683 6.295226 0.000000 5 N 4.974423 3.361751 6.046367 2.987780 0.000000 6 N 2.561299 5.339690 8.681908 3.078768 4.873363 7 N 5.886142 4.486427 6.302739 2.864857 1.348984 8 N 7.043162 4.501909 5.882074 4.817977 2.186549 9 N 9.345889 12.843896 15.736222 9.503453 11.244826 10 C 3.802862 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569224 2.875145 6.370053 2.406052 1.450692 13 C 4.988723 2.363833 4.129211 2.416554 2.827083 14 C 3.953723 4.144656 6.366082 2.813233 5.007729 15 C 1.744948 4.161216 7.819480 2.982478 4.307446 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218368 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258009 9.941582 4.324646 5.692297 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595017 21 C 5.818032 3.383969 5.776545 4.225490 1.341662 22 C 1.715563 6.008405 10.127334 5.048613 5.829433 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638872 11.095956 5.128577 6.695244 25 C 7.008545 4.995658 6.174801 4.080491 2.086557 26 C 4.699586 8.729601 12.400803 6.498555 7.838502 27 C 4.972449 8.053793 11.023852 4.849820 6.784443 28 C 6.074762 10.004239 13.502429 7.427780 8.882044 29 C 6.290033 9.418451 12.244373 6.031712 7.964074 30 C 6.756560 10.312382 13.430525 7.226254 8.936867 31 C 8.190390 11.711203 14.695766 8.465024 10.198238 32 H 2.790079 2.390680 6.065816 3.303992 4.042680 33 H 3.268006 3.868237 7.411025 2.535628 2.078918 34 H 3.213953 2.281992 6.430300 3.349803 2.061125 35 H 4.399198 4.973715 6.907293 2.506103 5.190310 36 H 4.819695 3.961436 5.432220 3.116250 5.134223 37 H 3.893072 4.681890 7.064353 3.834960 5.915762 38 H 5.159823 4.537320 6.322838 0.973340 2.547310 39 H 6.417865 4.489265 4.494917 2.347515 3.911824 40 H 6.950551 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426276 42 H 5.674333 2.965054 5.834144 4.872589 2.128720 43 H 2.451875 6.814862 11.087158 6.080702 6.626979 44 H 7.964952 5.994903 6.593050 4.683886 3.127289 45 H 4.425599 8.703543 12.638373 6.989421 8.069827 46 H 4.903148 7.428989 10.097014 3.919948 6.111188 47 H 6.776312 10.866641 14.499147 8.468292 9.795888 48 H 7.116028 9.895839 12.363537 6.198574 8.278490 6 7 8 9 10 6 N 0.000000 7 N 5.223202 0.000000 8 N 7.046921 2.253966 0.000000 9 N 7.614296 10.952176 13.042236 0.000000 10 C 3.211704 2.970009 4.411939 10.371286 0.000000 11 C 2.487818 4.469242 5.834308 10.045478 1.555651 12 C 3.587113 2.427380 3.601532 10.452246 1.547717 13 C 4.647113 3.294490 4.151134 11.795438 1.531810 14 C 2.991780 5.402364 6.896309 10.060886 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513731 4.081592 4.241381 12.908620 2.561756 17 C 5.450165 3.621611 4.528106 12.159087 2.551089 18 C 1.380554 6.096120 7.849050 6.862726 4.403861 19 C 6.839335 4.972239 4.701322 14.199097 3.854723 20 C 6.787393 4.590341 4.962820 13.509892 3.842218 21 C 6.098004 2.198852 1.322498 12.508948 3.526195 22 C 2.315602 6.491701 7.944695 7.762482 4.759488 23 C 7.360845 5.159135 5.023245 14.444960 4.320940 24 C 2.460231 6.870943 8.786194 5.387841 5.524902 25 C 6.530376 1.322040 1.355434 12.104105 4.072653 26 C 3.739463 8.069665 9.897536 4.831486 6.813953 27 C 2.841048 6.692168 8.788888 4.832755 5.585308 28 C 4.877472 8.960724 10.877338 3.508940 7.919124 29 C 4.225332 7.738539 9.875813 3.509230 6.886053 30 C 5.070407 8.811844 10.866633 2.596025 7.949316 31 C 6.474459 9.970743 12.051235 1.157967 9.279313 32 H 3.328554 4.934364 5.913740 10.940665 2.140959 33 H 3.029900 2.720542 4.205144 9.479760 2.159223 34 H 3.991331 3.302339 3.914612 11.058573 2.200556 35 H 2.749361 5.335501 7.093312 9.268038 2.809227 36 H 4.031440 5.490577 6.787804 11.022011 2.768253 37 H 3.215799 6.408758 7.849082 10.085467 3.494241 38 H 3.796404 2.055595 4.153759 9.735434 1.936663 39 H 5.212442 3.579651 4.910912 11.445205 2.724057 40 H 7.582247 5.775340 5.182110 15.049410 4.715371 41 H 7.523892 5.205755 5.608557 13.909857 4.717778 42 H 6.396921 3.226252 2.154750 13.064558 3.916324 43 H 3.358377 7.322048 8.671757 7.725763 5.769965 44 H 7.264267 2.101882 2.150719 12.353621 4.910880 45 H 4.092153 8.462362 10.132189 5.636001 7.099754 46 H 2.468011 5.925713 8.084756 5.652460 4.800869 47 H 5.842482 9.918395 11.772789 3.488052 8.900789 48 H 4.860694 7.885665 10.086106 3.488009 7.219959 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887596 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845133 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420314 5.879356 4.269423 2.216284 19 C 4.441564 4.372762 2.449539 4.858505 5.828229 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431149 6.003465 5.391945 22 C 3.914168 4.502754 6.160768 4.777117 2.434823 23 C 5.056455 5.074944 2.789130 5.164621 6.511820 24 C 4.939293 5.566480 7.018201 5.311194 3.584966 25 C 5.598210 3.473441 4.010617 6.515594 6.179347 26 C 6.158884 6.712945 8.315888 6.568130 4.720250 27 C 5.223233 5.816032 7.022128 5.362541 4.126426 28 C 7.353564 7.851416 9.420746 7.641877 5.971156 29 C 6.586502 7.097306 8.296125 6.629298 5.512091 30 C 7.536132 8.018043 9.411327 7.667405 6.300801 31 C 8.920029 9.355706 10.719814 8.979342 7.721007 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721354 1.089914 2.897964 4.203898 3.029675 35 H 2.159930 4.169747 3.512967 1.090458 2.735953 36 H 2.170102 4.239929 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722881 38 H 3.227089 2.448620 2.687788 3.764320 3.749636 39 H 3.732503 3.917612 2.133168 3.573574 4.907364 40 H 5.160208 5.044359 3.426037 5.651295 6.478715 41 H 5.602443 5.736752 3.423540 5.338562 6.998339 42 H 4.941582 2.861129 3.751509 6.230573 5.525938 43 H 4.949067 5.360534 7.157291 5.826008 3.494441 44 H 6.457823 4.456508 4.797957 7.242705 7.037474 45 H 6.334213 6.884770 8.582910 6.862426 4.839418 46 H 4.577732 5.205524 6.170068 4.620226 3.725587 47 H 8.291222 8.760367 10.408989 8.610899 6.866589 48 H 7.057969 7.533642 8.547079 6.969746 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767393 0.000000 19 C 1.383851 2.789462 7.989859 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400276 4.187312 6.864858 4.128044 4.807188 22 C 6.649515 7.246370 1.368321 8.004904 8.520176 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908618 7.745531 1.475054 9.256211 9.116747 25 C 4.532538 4.156461 7.381287 5.129664 4.788948 26 C 9.123755 9.106423 2.508174 10.485428 10.473452 27 C 8.096020 7.515075 2.483990 9.392787 8.887787 28 C 10.319317 10.100453 3.778964 11.672531 11.479005 29 C 9.419311 8.686432 3.763418 10.697801 10.046575 30 C 10.451199 9.912551 4.266726 11.768522 11.285610 31 C 11.805129 11.138220 5.704768 13.107070 12.500009 32 H 2.765452 3.843346 4.315226 3.984444 4.807861 33 H 4.122917 4.471169 3.654311 5.449174 5.722865 34 H 2.942333 4.211024 4.673911 4.230574 5.211023 35 H 4.556169 3.776748 4.068854 5.573201 4.937103 36 H 3.387602 2.956001 5.334733 4.162763 3.802221 37 H 4.577963 4.587845 4.291167 5.535419 5.539267 38 H 3.963751 2.855141 4.915689 5.014316 4.169085 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333105 4.694763 7.089085 3.995692 5.206074 43 H 7.564733 8.281335 2.213397 8.911504 9.543473 44 H 5.406871 4.676018 8.122754 5.876324 5.191868 45 H 9.247613 9.498334 2.735499 10.612421 10.840045 46 H 7.326548 6.549346 2.672384 8.578558 7.911230 47 H 11.255777 11.134141 4.655524 12.617842 12.511318 48 H 9.758301 8.770105 4.633547 10.981257 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757429 8.824174 0.000000 24 C 7.927858 2.536964 9.767617 0.000000 25 C 2.091005 7.699709 5.218978 8.157894 0.000000 26 C 9.012362 3.023583 11.071414 1.401236 9.323950 27 C 8.091247 3.766457 9.712852 1.400757 7.972783 28 C 10.087388 4.405309 12.173987 2.421842 10.196567 29 C 9.271132 4.947945 10.947641 2.421762 8.972982 30 C 10.203526 5.203661 12.117463 2.791817 10.036399 31 C 11.465255 6.617543 13.394552 4.229875 11.154518 32 H 4.770394 4.231078 4.835991 5.697105 5.925029 33 H 3.246456 3.814693 6.102482 4.684873 3.888326 34 H 2.643254 4.438597 5.189352 5.964075 4.134463 35 H 6.320719 4.867869 5.699456 4.860010 6.509970 36 H 5.985850 5.798782 4.305969 6.373706 6.460860 37 H 6.875737 4.679296 5.931985 5.331557 7.535596 38 H 3.771417 5.620952 5.059966 5.619226 3.252219 39 H 4.683146 7.216730 3.372613 7.354130 4.242481 40 H 4.579183 8.521087 2.162894 9.984513 5.827206 41 H 5.644801 9.388124 2.141289 9.781831 5.304578 42 H 1.081180 6.856183 4.882333 8.266385 3.151920 43 H 7.552462 1.079888 9.794428 2.941801 8.485327 44 H 3.135258 8.549845 5.752523 8.770799 1.080467 45 H 9.158609 2.728240 11.316552 2.161788 9.692227 46 H 7.444912 4.029832 8.801535 2.146367 7.210061 47 H 10.962617 5.069666 13.168890 3.406334 11.134048 48 H 9.599347 5.890123 11.099441 3.406529 9.075770 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721721 3.722707 2.455593 2.455491 1.438058 32 H 6.805970 6.151120 8.075780 7.530096 8.391203 33 H 5.786712 4.960614 6.884727 6.204497 7.063370 34 H 6.995809 6.429894 8.227354 7.750813 8.559052 35 H 6.180072 4.658357 7.120024 5.841443 6.973979 36 H 7.649619 6.346228 8.706511 7.581300 8.675814 37 H 6.462043 5.534757 7.555404 6.775319 7.690964 38 H 6.958639 5.260750 7.820189 6.349937 7.554591 39 H 8.744977 6.944581 9.631076 8.024001 9.310153 40 H 11.155495 10.227864 12.390982 11.559706 12.575283 41 H 11.163008 9.422680 12.094971 10.502527 11.794162 42 H 9.281089 8.591449 10.435901 9.826154 10.682561 43 H 2.917290 4.303891 4.247987 5.302268 5.277665 44 H 9.943492 8.441657 10.715209 9.332733 10.435018 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388660 3.331490 0.000000 34 H 9.937534 2.564121 1.782712 0.000000 35 H 8.222573 3.061683 4.264261 4.697650 0.000000 36 H 9.960146 2.503630 4.746087 4.523810 1.777639 37 H 9.003576 2.488678 4.907937 4.832003 1.774801 38 H 8.734623 4.038609 2.564731 3.506023 3.447964 39 H 10.467108 4.296937 4.513389 4.671073 3.444030 40 H 13.940320 4.520140 6.127556 4.696905 6.459987 41 H 12.944520 5.781679 6.577703 6.218661 5.487909 42 H 11.991079 4.678806 3.637618 2.535338 6.706587 43 H 6.619893 5.167465 4.629970 5.200453 5.930450 44 H 11.464886 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826784 5.993667 7.001270 6.635620 46 H 4.601497 5.589862 4.455196 5.928989 3.817774 47 H 2.673790 8.951755 7.780662 9.068288 8.134820 48 H 2.673132 8.066159 6.689090 8.290241 6.070007 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799586 0.000000 39 H 3.088036 4.628121 2.393980 0.000000 40 H 4.983759 6.205703 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207366 6.992188 4.582394 5.347795 4.209576 43 H 6.843339 5.656714 6.599135 8.271687 9.361412 44 H 7.147115 8.296637 3.769568 4.604001 6.602421 45 H 7.949941 6.661634 7.480042 9.249021 11.194645 46 H 5.529165 4.944783 4.338100 5.922134 9.465286 47 H 9.687166 8.461091 8.855018 10.690907 13.299184 48 H 7.836268 7.198993 6.441379 8.002393 11.899751 41 42 43 44 45 41 H 0.000000 42 H 6.129727 0.000000 43 H 10.430336 7.506894 0.000000 44 H 5.508109 4.168238 9.338760 0.000000 45 H 11.601073 9.305431 2.268935 10.391069 0.000000 46 H 8.400475 8.012531 4.772794 7.647439 4.294946 47 H 13.148249 11.264341 4.704708 11.663124 2.461868 48 H 10.447024 10.245067 6.322043 9.320847 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876189888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000603 -0.000003185 -0.000001928 2 9 0.000000405 -0.000002438 -0.000000325 3 9 -0.000000181 0.000001269 0.000000232 4 8 -0.000000253 0.000001423 0.000000641 5 7 0.000000015 -0.000001157 0.000002937 6 7 0.000000189 -0.000000174 -0.000001451 7 7 -0.000000281 0.000000312 0.000003908 8 7 -0.000000175 -0.000001256 0.000005066 9 7 -0.000000397 0.000002735 -0.000000594 10 6 0.000000011 0.000000046 0.000000155 11 6 0.000000182 -0.000000466 -0.000001614 12 6 0.000000151 -0.000001407 0.000001400 13 6 0.000000001 0.000000360 0.000000190 14 6 0.000000023 0.000001026 -0.000002787 15 6 0.000000228 -0.000001064 -0.000001621 16 6 0.000000085 -0.000000890 -0.000000030 17 6 -0.000000373 0.000001936 0.000000413 18 6 0.000000327 -0.000001123 -0.000001579 19 6 0.000000087 -0.000000625 -0.000000084 20 6 -0.000000401 0.000002250 0.000000517 21 6 0.000000046 -0.000002017 0.000003745 22 6 0.000000536 -0.000002732 -0.000001837 23 6 -0.000000161 0.000000976 0.000000198 24 6 0.000000134 -0.000000303 -0.000001339 25 6 -0.000000270 0.000000070 0.000005077 26 6 0.000000161 -0.000001108 -0.000001703 27 6 -0.000000190 0.000001261 -0.000000717 28 6 0.000000123 -0.000000373 -0.000001350 29 6 -0.000000411 0.000002096 -0.000000697 30 6 -0.000000162 0.000001269 -0.000000957 31 6 -0.000000107 0.000002164 -0.000000816 32 1 0.000000341 -0.000001426 -0.000001999 33 1 0.000000136 -0.000001442 0.000001579 34 1 0.000000338 -0.000002605 0.000000950 35 1 -0.000000165 0.000002014 -0.000002406 36 1 -0.000000066 0.000001489 -0.000002801 37 1 0.000000144 0.000000666 -0.000004045 38 1 -0.000000367 0.000001542 0.000001832 39 1 -0.000000489 0.000002919 0.000000673 40 1 0.000000272 -0.000001616 -0.000000274 41 1 -0.000000578 0.000003483 0.000000711 42 1 0.000000278 -0.000003166 0.000003247 43 1 0.000000691 -0.000003752 -0.000001882 44 1 -0.000000541 0.000001042 0.000006055 45 1 0.000000515 -0.000002355 -0.000002141 46 1 -0.000000253 0.000001938 -0.000000568 47 1 0.000000294 -0.000000967 -0.000001749 48 1 -0.000000497 0.000003361 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001654 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 0.000000044 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00126 0.00270 0.00366 0.00471 0.00553 Eigenvalues --- 0.00827 0.00934 0.01270 0.01474 0.01508 Eigenvalues --- 0.01573 0.01809 0.01917 0.02084 0.02107 Eigenvalues --- 0.02147 0.02153 0.02183 0.02187 0.02195 Eigenvalues --- 0.02200 0.02206 0.02212 0.02235 0.02240 Eigenvalues --- 0.02269 0.02273 0.02283 0.02322 0.02399 Eigenvalues --- 0.02448 0.02501 0.02516 0.02806 0.04042 Eigenvalues --- 0.04877 0.05138 0.05260 0.05640 0.05644 Eigenvalues --- 0.05719 0.05835 0.06718 0.06861 0.07121 Eigenvalues --- 0.07767 0.08415 0.08428 0.09232 0.12507 Eigenvalues --- 0.14415 0.14949 0.15884 0.15946 0.15976 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16018 0.16085 0.16101 0.16333 0.17274 Eigenvalues --- 0.17404 0.19411 0.20404 0.21025 0.22020 Eigenvalues --- 0.22491 0.22737 0.23424 0.23927 0.24077 Eigenvalues --- 0.24322 0.24434 0.24878 0.24979 0.25000 Eigenvalues --- 0.25279 0.25503 0.25978 0.26999 0.27515 Eigenvalues --- 0.28318 0.29240 0.29561 0.30674 0.31472 Eigenvalues --- 0.32707 0.33545 0.33879 0.34094 0.34503 Eigenvalues --- 0.34564 0.34582 0.34651 0.34987 0.35160 Eigenvalues --- 0.35463 0.35490 0.35523 0.35564 0.35634 Eigenvalues --- 0.35672 0.35741 0.35937 0.36087 0.36338 Eigenvalues --- 0.37116 0.39756 0.40478 0.42102 0.42488 Eigenvalues --- 0.43020 0.43370 0.44410 0.45898 0.46124 Eigenvalues --- 0.46730 0.46855 0.47262 0.47526 0.47682 Eigenvalues --- 0.48028 0.49392 0.49516 0.50628 0.52597 Eigenvalues --- 0.53107 0.53290 0.54865 0.56821 0.60710 Eigenvalues --- 0.63972 0.66444 1.29517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.15520102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19464 0.80536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93975 0.00000 -0.00000 0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 0.00000 -0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 1.98873 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D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 0.00000 -0.00000 0.00000 -0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000004 0.000004 YES Predicted change in Energy=-2.859008D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554417 2.612626 2 9 0 -3.554101 -0.918727 1.742617 3 9 0 -6.940549 -0.985286 -1.485628 4 8 0 -0.784114 0.303287 -1.225338 5 7 0 -2.199455 2.004274 0.782217 6 7 0 1.568146 -1.038738 0.239124 7 7 0 -1.991273 2.741557 -0.328113 8 7 0 -3.824339 3.467296 0.764377 9 7 0 8.693684 0.786833 -1.728485 10 6 0 -1.506138 -0.181092 -0.119025 11 6 0 -0.868133 -1.540065 0.288644 12 6 0 -1.384151 0.833187 1.043637 13 6 0 -2.976525 -0.398006 -0.489637 14 6 0 -0.782428 -2.491891 -0.907127 15 6 0 0.497501 -1.352355 0.898687 16 6 0 -3.934369 -0.761359 0.455061 17 6 0 -3.421659 -0.240930 -1.802846 18 6 0 2.667397 -0.934176 1.067763 19 6 0 -5.270292 -0.964675 0.156706 20 6 0 -4.753945 -0.436121 -2.156020 21 6 0 -3.301355 2.439538 1.411836 22 6 0 2.413737 -1.176040 2.390435 23 6 0 -5.653382 -0.794683 -1.165156 24 6 0 3.971994 -0.574262 0.481016 25 6 0 -2.989381 3.607819 -0.294064 26 6 0 5.156451 -0.667384 1.223884 27 6 0 4.031421 -0.129702 -0.845994 28 6 0 6.373277 -0.316174 0.661440 29 6 0 5.243930 0.222507 -1.419582 30 6 0 6.418292 0.131060 -0.664580 31 6 0 7.678706 0.494317 -1.253996 32 1 0 -1.521198 -1.971799 1.054365 33 1 0 -0.339193 1.142134 1.125788 34 1 0 -1.713607 0.407264 1.991245 35 1 0 -0.121858 -2.073046 -1.666939 36 1 0 -1.771680 -2.650014 -1.342601 37 1 0 -0.383983 -3.456968 -0.587138 38 1 0 -1.023634 1.239202 -1.344023 39 1 0 -2.696367 0.033093 -2.559920 40 1 0 -5.980225 -1.242316 0.925516 41 1 0 -5.096640 -0.315182 -3.176433 42 1 0 -3.668930 1.986843 2.322278 43 1 0 3.092689 -1.145372 3.229625 44 1 0 -3.111368 4.364549 -1.055568 45 1 0 5.134162 -1.028281 2.246394 46 1 0 3.113964 -0.062284 -1.418604 47 1 0 7.288022 -0.391388 1.238401 48 1 0 5.287262 0.568789 -2.446089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533281 4.239683 6.295226 0.000000 5 N 4.974423 3.361752 6.046367 2.987779 0.000000 6 N 2.561299 5.339692 8.681907 3.078767 4.873365 7 N 5.886141 4.486429 6.302740 2.864857 1.348984 8 N 7.043163 4.501909 5.882072 4.817976 2.186549 9 N 9.345889 12.843899 15.736221 9.503454 11.244833 10 C 3.802861 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569224 2.875145 6.370053 2.406052 1.450692 13 C 4.988724 2.363833 4.129211 2.416554 2.827083 14 C 3.953723 4.144655 6.366080 2.813234 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307447 16 C 5.222684 1.351728 3.585183 3.725765 3.281110 17 C 6.218368 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258012 9.941582 4.324646 5.692300 19 C 6.533478 2.337207 2.342529 4.862466 4.316939 20 C 7.371679 4.107542 2.352072 4.143966 4.595017 21 C 5.818033 3.383969 5.776543 4.225489 1.341662 22 C 1.715563 6.008408 10.127335 5.048611 5.829434 23 C 7.477916 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638875 11.095955 5.128577 6.695249 25 C 7.008544 4.995659 6.174801 4.080491 2.086557 26 C 4.699586 8.729603 12.400803 6.498554 7.838506 27 C 4.972449 8.053796 11.023851 4.849821 6.784449 28 C 6.074762 10.004241 13.502428 7.427779 8.882049 29 C 6.290033 9.418453 12.244372 6.031713 7.964081 30 C 6.756560 10.312384 13.430524 7.226255 8.936874 31 C 8.190391 11.711206 14.695765 8.465024 10.198245 32 H 2.790079 2.390679 6.065817 3.303992 4.042680 33 H 3.268004 3.868237 7.411026 2.535628 2.078918 34 H 3.213954 2.281992 6.430300 3.349803 2.061125 35 H 4.399198 4.973713 6.907290 2.506104 5.190310 36 H 4.819695 3.961433 5.432217 3.116252 5.134223 37 H 3.893072 4.681888 7.064351 3.834961 5.915762 38 H 5.159821 4.537320 6.322838 0.973340 2.547310 39 H 6.417865 4.489265 4.494917 2.347515 3.911823 40 H 6.950553 2.580395 2.608046 5.832207 4.985489 41 H 8.324264 5.190448 2.589954 4.773590 5.426276 42 H 5.674335 2.965052 5.834140 4.872588 2.128720 43 H 2.451875 6.814865 11.087160 6.080700 6.626980 44 H 7.964951 5.994903 6.593050 4.683886 3.127289 45 H 4.425599 8.703546 12.638374 6.989420 8.069829 46 H 4.903148 7.428991 10.097012 3.919949 6.111194 47 H 6.776312 10.866644 14.499147 8.468291 9.795893 48 H 7.116028 9.895841 12.363535 6.198575 8.278497 6 7 8 9 10 6 N 0.000000 7 N 5.223203 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614295 10.952182 13.042245 0.000000 10 C 3.211704 2.970009 4.411938 10.371288 0.000000 11 C 2.487817 4.469242 5.834307 10.045477 1.555651 12 C 3.587116 2.427380 3.601532 10.452253 1.547717 13 C 4.647113 3.294491 4.151132 11.795438 1.531810 14 C 2.991780 5.402365 6.896308 10.060883 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513732 4.081593 4.241380 12.908621 2.561756 17 C 5.450164 3.621612 4.528104 12.159086 2.551089 18 C 1.380554 6.096121 7.849053 6.862726 4.403861 19 C 6.839336 4.972241 4.701320 14.199097 3.854723 20 C 6.787393 4.590342 4.962816 13.509891 3.842218 21 C 6.098007 2.198852 1.322498 12.508957 3.526194 22 C 2.315602 6.491701 7.944698 7.762482 4.759488 23 C 7.360845 5.159136 5.023242 14.444960 4.320940 24 C 2.460231 6.870946 8.786199 5.387841 5.524903 25 C 6.530378 1.322040 1.355434 12.104112 4.072653 26 C 3.739464 8.069667 9.897541 4.831486 6.813954 27 C 2.841048 6.692173 8.788894 4.832755 5.585310 28 C 4.877472 8.960727 10.877344 3.508940 7.919125 29 C 4.225332 7.738545 9.875821 3.509230 6.886054 30 C 5.070406 8.811849 10.866641 2.596025 7.949317 31 C 6.474458 9.970749 12.051244 1.157967 9.279315 32 H 3.328553 4.934364 5.913739 10.940664 2.140959 33 H 3.029903 2.720542 4.205144 9.479768 2.159223 34 H 3.991334 3.302339 3.914612 11.058580 2.200556 35 H 2.749361 5.335502 7.093311 9.268035 2.809227 36 H 4.031440 5.490578 6.787801 11.022009 2.768253 37 H 3.215797 6.408759 7.849081 10.085463 3.494241 38 H 3.796404 2.055595 4.153758 9.735436 1.936663 39 H 5.212441 3.579651 4.910909 11.445203 2.724057 40 H 7.582248 5.775342 5.182109 15.049411 4.715371 41 H 7.523891 5.205756 5.608554 13.909854 4.717778 42 H 6.396924 3.226252 2.154750 13.064568 3.916322 43 H 3.358377 7.322048 8.671761 7.725764 5.769966 44 H 7.264268 2.101882 2.150719 12.353628 4.910879 45 H 4.092153 8.462363 10.132193 5.636001 7.099755 46 H 2.468011 5.925718 8.084763 5.652460 4.800870 47 H 5.842482 9.918398 11.772795 3.488052 8.900790 48 H 4.860694 7.885672 10.086115 3.488009 7.219960 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420317 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431147 6.003464 5.391946 22 C 3.914168 4.502756 6.160769 4.777117 2.434823 23 C 5.056455 5.074944 2.789130 5.164619 6.511820 24 C 4.939293 5.566484 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010617 6.515593 6.179347 26 C 6.158884 6.712949 8.315889 6.568129 4.720250 27 C 5.223233 5.816037 7.022128 5.362539 4.126426 28 C 7.353564 7.851420 9.420746 7.641875 5.971156 29 C 6.586501 7.097312 8.296126 6.629295 5.512091 30 C 7.536131 8.018049 9.411328 7.667403 6.300801 31 C 8.920028 9.355711 10.719815 8.979340 7.721007 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721354 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169748 3.512965 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426037 5.651293 6.478715 41 H 5.602443 5.736751 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751506 6.230571 5.525939 43 H 4.949067 5.360535 7.157292 5.826008 3.494441 44 H 6.457823 4.456508 4.797957 7.242705 7.037474 45 H 6.334213 6.884773 8.582911 6.862426 4.839418 46 H 4.577731 5.205530 6.170068 4.620224 3.725587 47 H 8.291222 8.760371 10.408990 8.610898 6.866589 48 H 7.057969 7.533648 8.547080 6.969743 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400274 4.187309 6.864862 4.128042 4.807185 22 C 6.649517 7.246370 1.368321 8.004906 8.520176 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908619 7.745530 1.475053 9.256212 9.116746 25 C 4.532539 4.156459 7.381289 5.129664 4.788948 26 C 9.123756 9.106422 2.508174 10.485429 10.473451 27 C 8.096021 7.515074 2.483990 9.392788 8.887785 28 C 10.319319 10.100452 3.778964 11.672532 11.479004 29 C 9.419312 8.686431 3.763418 10.697801 10.046573 30 C 10.451200 9.912550 4.266726 11.768523 11.285609 31 C 11.805131 11.138219 5.704768 13.107070 12.500007 32 H 2.765452 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471169 3.654315 5.449174 5.722865 34 H 2.942333 4.211024 4.673915 4.230574 5.211023 35 H 4.556167 3.776746 4.068853 5.573199 4.937101 36 H 3.387600 2.956001 5.334732 4.162760 3.802220 37 H 4.577961 4.587845 4.291165 5.535417 5.539267 38 H 3.963751 2.855141 4.915688 5.014316 4.169085 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333102 4.694760 7.089090 3.995688 5.206070 43 H 7.564735 8.281335 2.213397 8.911506 9.543473 44 H 5.406872 4.676018 8.122755 5.876325 5.191868 45 H 9.247615 9.498334 2.735499 10.612423 10.840045 46 H 7.326549 6.549345 2.672384 8.578558 7.911228 47 H 11.255779 11.134140 4.655524 12.617843 12.511317 48 H 9.758302 8.770103 4.633547 10.981257 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833179 0.000000 23 C 4.757426 8.824175 0.000000 24 C 7.927863 2.536964 9.767617 0.000000 25 C 2.091005 7.699709 5.218978 8.157897 0.000000 26 C 9.012368 3.023583 11.071414 1.401236 9.323953 27 C 8.091254 3.766458 9.712852 1.400757 7.972788 28 C 10.087395 4.405309 12.173987 2.421842 10.196572 29 C 9.271140 4.947945 10.947640 2.421762 8.972989 30 C 10.203534 5.203662 12.117462 2.791817 10.036406 31 C 11.465264 6.617543 13.394551 4.229875 11.154526 32 H 4.770392 4.231079 4.835992 5.697105 5.925029 33 H 3.246457 3.814694 6.102482 4.684878 3.888326 34 H 2.643255 4.438600 5.189351 5.964080 4.134464 35 H 6.320718 4.867869 5.699453 4.860009 6.509970 36 H 5.985847 5.798782 4.305967 6.373705 6.460859 37 H 6.875735 4.679296 5.931984 5.331555 7.535596 38 H 3.771416 5.620951 5.059966 5.619227 3.252219 39 H 4.683144 7.216729 3.372613 7.354129 4.242479 40 H 4.579181 8.521090 2.162894 9.984515 5.827207 41 H 5.644798 9.388123 2.141289 9.781829 5.304577 42 H 1.081180 6.856187 4.882329 8.266391 3.151920 43 H 7.552465 1.079888 9.794429 2.941802 8.485328 44 H 3.135258 8.549845 5.752524 8.770802 1.080467 45 H 9.158613 2.728240 11.316552 2.161788 9.692229 46 H 7.444919 4.029832 8.801534 2.146367 7.210067 47 H 10.962624 5.069667 13.168890 3.406334 11.134052 48 H 9.599356 5.890123 11.099439 3.406529 9.075777 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722707 2.455593 2.455491 1.438058 32 H 6.805970 6.151120 8.075780 7.530096 8.391203 33 H 5.786716 4.960621 6.884732 6.204505 7.063377 34 H 6.995814 6.429900 8.227359 7.750819 8.559058 35 H 6.180072 4.658354 7.120023 5.841440 6.973977 36 H 7.649619 6.346226 8.706510 7.581298 8.675812 37 H 6.462042 5.534754 7.555401 6.775315 7.690961 38 H 6.958639 5.260752 7.820189 6.349939 7.554593 39 H 8.744975 6.944579 9.631074 8.023999 9.310151 40 H 11.155497 10.227865 12.390984 11.559707 12.575284 41 H 11.163006 9.422678 12.094969 10.502524 11.794159 42 H 9.281096 8.591456 10.435909 9.826162 10.682570 43 H 2.917290 4.303891 4.247987 5.302269 5.277665 44 H 9.943495 8.441662 10.715213 9.332739 10.435024 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388668 3.331489 0.000000 34 H 9.937541 2.564119 1.782712 0.000000 35 H 8.222571 3.061683 4.264263 4.697650 0.000000 36 H 9.960144 2.503630 4.746087 4.523809 1.777639 37 H 9.003572 2.488678 4.907938 4.832002 1.774801 38 H 8.734625 4.038609 2.564731 3.506023 3.447965 39 H 10.467106 4.296938 4.513389 4.671073 3.444029 40 H 13.940321 4.520140 6.127556 4.696905 6.459985 41 H 12.944517 5.781680 6.577703 6.218660 5.487907 42 H 11.991089 4.678804 3.637619 2.535338 6.706585 43 H 6.619894 5.167465 4.629971 5.200457 5.930450 44 H 11.464893 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826784 5.993670 7.001274 6.635620 46 H 4.601497 5.589861 4.455204 5.928995 3.817771 47 H 2.673790 8.951755 7.780667 9.068293 8.134819 48 H 2.673132 8.066158 6.689098 8.290247 6.070004 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088038 4.628122 2.393980 0.000000 40 H 4.983755 6.205701 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207362 6.992185 4.582393 5.347792 4.209572 43 H 6.843339 5.656714 6.599133 8.271686 9.361415 44 H 7.147115 8.296637 3.769568 4.604000 6.602422 45 H 7.949941 6.661633 7.480042 9.249019 11.194647 46 H 5.529163 4.944779 4.338103 5.922132 9.465286 47 H 9.687165 8.461089 8.855018 10.690905 13.299186 48 H 7.836265 7.198989 6.441383 8.002391 11.899752 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.430336 7.506899 0.000000 44 H 5.508109 4.168238 9.338760 0.000000 45 H 11.601072 9.305437 2.268935 10.391070 0.000000 46 H 8.400473 8.012538 4.772794 7.647445 4.294946 47 H 13.148248 11.264349 4.704708 11.663128 2.461868 48 H 10.447021 10.245076 6.322044 9.320855 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875339714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2994 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000606 -0.000003169 -0.000001922 2 9 0.000000407 -0.000002422 -0.000000333 3 9 -0.000000210 0.000001277 0.000000238 4 8 -0.000000266 0.000001410 0.000000630 5 7 -0.000000004 -0.000001152 0.000002985 6 7 0.000000160 -0.000000181 -0.000001447 7 7 -0.000000332 0.000000179 0.000003825 8 7 -0.000000102 -0.000001208 0.000005114 9 7 -0.000000425 0.000002767 -0.000000560 10 6 -0.000000002 0.000000014 0.000000184 11 6 0.000000155 -0.000000443 -0.000001620 12 6 0.000000124 -0.000001412 0.000001396 13 6 -0.000000048 0.000000346 0.000000189 14 6 0.000000016 0.000001028 -0.000002793 15 6 0.000000269 -0.000001093 -0.000001644 16 6 0.000000123 -0.000000885 -0.000000065 17 6 -0.000000336 0.000001916 0.000000457 18 6 0.000000282 -0.000001114 -0.000001565 19 6 0.000000092 -0.000000606 -0.000000071 20 6 -0.000000382 0.000002253 0.000000492 21 6 0.000000103 -0.000002001 0.000003740 22 6 0.000000554 -0.000002768 -0.000001816 23 6 -0.000000165 0.000000976 0.000000214 24 6 0.000000138 -0.000000314 -0.000001348 25 6 -0.000000325 0.000000114 0.000005097 26 6 0.000000205 -0.000001124 -0.000001698 27 6 -0.000000186 0.000001276 -0.000000761 28 6 0.000000122 -0.000000380 -0.000001336 29 6 -0.000000427 0.000002108 -0.000000694 30 6 -0.000000207 0.000001268 -0.000000925 31 6 -0.000000034 0.000002158 -0.000000870 32 1 0.000000346 -0.000001430 -0.000002009 33 1 0.000000132 -0.000001429 0.000001576 34 1 0.000000347 -0.000002591 0.000000937 35 1 -0.000000163 0.000002011 -0.000002404 36 1 -0.000000059 0.000001489 -0.000002797 37 1 0.000000147 0.000000667 -0.000004049 38 1 -0.000000356 0.000001548 0.000001822 39 1 -0.000000491 0.000002903 0.000000667 40 1 0.000000268 -0.000001606 -0.000000269 41 1 -0.000000585 0.000003479 0.000000699 42 1 0.000000297 -0.000003138 0.000003252 43 1 0.000000695 -0.000003746 -0.000001884 44 1 -0.000000542 0.000001035 0.000006048 45 1 0.000000513 -0.000002366 -0.000002138 46 1 -0.000000251 0.000001940 -0.000000565 47 1 0.000000294 -0.000000965 -0.000001750 48 1 -0.000000496 0.000003377 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001654 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 0.000000042 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 42 DE= 1.77D-11 DEPred=-2.86D-12 R=-6.20D+00 Trust test=-6.20D+00 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00136 0.00255 0.00395 0.00505 0.00550 Eigenvalues --- 0.00830 0.00929 0.01259 0.01462 0.01508 Eigenvalues --- 0.01571 0.01812 0.01919 0.02084 0.02105 Eigenvalues --- 0.02147 0.02153 0.02184 0.02186 0.02192 Eigenvalues --- 0.02200 0.02206 0.02212 0.02234 0.02239 Eigenvalues --- 0.02267 0.02273 0.02283 0.02325 0.02388 Eigenvalues --- 0.02457 0.02493 0.02510 0.02805 0.04042 Eigenvalues --- 0.04872 0.05146 0.05261 0.05641 0.05645 Eigenvalues --- 0.05718 0.05829 0.06718 0.06858 0.07018 Eigenvalues --- 0.07756 0.08410 0.08428 0.09232 0.12499 Eigenvalues --- 0.14345 0.14857 0.15897 0.15943 0.15978 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16018 0.16081 0.16108 0.16322 0.17277 Eigenvalues --- 0.17444 0.19223 0.20369 0.21008 0.22024 Eigenvalues --- 0.22495 0.22746 0.23424 0.23934 0.24086 Eigenvalues --- 0.24320 0.24514 0.24873 0.24987 0.25000 Eigenvalues --- 0.25278 0.25472 0.25977 0.26978 0.27533 Eigenvalues --- 0.28256 0.29207 0.29554 0.30696 0.31451 Eigenvalues --- 0.32727 0.33575 0.33889 0.34091 0.34514 Eigenvalues --- 0.34562 0.34581 0.34661 0.34991 0.35113 Eigenvalues --- 0.35463 0.35493 0.35518 0.35565 0.35630 Eigenvalues --- 0.35675 0.35739 0.35937 0.36084 0.36340 Eigenvalues --- 0.37132 0.39722 0.40466 0.42093 0.42467 Eigenvalues --- 0.42950 0.43336 0.44328 0.45907 0.46084 Eigenvalues --- 0.46727 0.46857 0.47273 0.47516 0.47683 Eigenvalues --- 0.48020 0.49256 0.49475 0.50595 0.52577 Eigenvalues --- 0.53119 0.53278 0.54859 0.56816 0.60632 Eigenvalues --- 0.63977 0.66394 1.29540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.32518856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35632836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 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0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.509629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755230 -1.554450 2.612610 2 9 0 -3.554094 -0.918723 1.742618 3 9 0 -6.940561 -0.985258 -1.485608 4 8 0 -0.784117 0.303279 -1.225352 5 7 0 -2.199438 2.004267 0.782218 6 7 0 1.568143 -1.038750 0.239116 7 7 0 -1.991265 2.741549 -0.328114 8 7 0 -3.824310 3.467302 0.764402 9 7 0 8.693678 0.786870 -1.728464 10 6 0 -1.506136 -0.181100 -0.119036 11 6 0 -0.868136 -1.540077 0.288626 12 6 0 -1.384137 0.833175 1.043629 13 6 0 -2.976527 -0.398005 -0.489639 14 6 0 -0.782433 -2.491897 -0.907150 15 6 0 0.497497 -1.352375 0.898673 16 6 0 -3.934368 -0.761352 0.455064 17 6 0 -3.421667 -0.240926 -1.802846 18 6 0 2.667392 -0.934190 1.067758 19 6 0 -5.270294 -0.964659 0.156716 20 6 0 -4.753957 -0.436109 -2.156012 21 6 0 -3.301325 2.439540 1.411853 22 6 0 2.413729 -1.176067 2.390427 23 6 0 -5.653391 -0.794665 -1.165143 24 6 0 3.971989 -0.574266 0.481016 25 6 0 -2.989366 3.607819 -0.294051 26 6 0 5.156436 -0.667322 1.223908 27 6 0 4.031426 -0.129762 -0.846012 28 6 0 6.373261 -0.316103 0.661469 29 6 0 5.243934 0.222455 -1.419595 30 6 0 6.418286 0.131075 -0.664571 31 6 0 7.678700 0.494344 -1.253980 32 1 0 -1.521204 -1.971814 1.054345 33 1 0 -0.339177 1.142117 1.125771 34 1 0 -1.713587 0.407252 1.991238 35 1 0 -0.121858 -2.073051 -1.666957 36 1 0 -1.771685 -2.650011 -1.342628 37 1 0 -0.383994 -3.456977 -0.587166 38 1 0 -1.023635 1.239194 -1.344034 39 1 0 -2.696378 0.033092 -2.559924 40 1 0 -5.980225 -1.242296 0.925531 41 1 0 -5.096657 -0.315167 -3.176424 42 1 0 -3.668890 1.986848 2.322301 43 1 0 3.092679 -1.145406 3.229619 44 1 0 -3.111359 4.364549 -1.055553 45 1 0 5.134141 -1.028170 2.246435 46 1 0 3.113976 -0.062394 -1.418640 47 1 0 7.287998 -0.391264 1.238449 48 1 0 5.287274 0.568695 -2.446117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441994 0.000000 3 F 8.737538 4.679105 0.000000 4 O 4.533288 4.239683 6.295225 0.000000 5 N 4.974421 3.361746 6.046366 2.987781 0.000000 6 N 2.561299 5.339685 8.681910 3.078771 4.873354 7 N 5.886145 4.486420 6.302730 2.864857 1.348984 8 N 7.043156 4.501904 5.882079 4.817981 2.186549 9 N 9.345890 12.843885 15.736227 9.503451 11.244801 10 C 3.802862 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116816 6.350596 2.386870 3.818164 12 C 3.569223 2.875143 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827084 14 C 3.953723 4.144665 6.366091 2.813230 5.007730 15 C 1.744948 4.161212 7.819480 2.982483 4.307443 16 C 5.222676 1.351728 3.585183 3.725764 3.281107 17 C 6.218366 3.612100 3.610718 2.754329 3.635560 18 C 2.535282 6.258000 9.941581 4.324650 5.692284 19 C 6.533469 2.337207 2.342529 4.862465 4.316937 20 C 7.371675 4.107543 2.352072 4.143966 4.595019 21 C 5.818024 3.383967 5.776552 4.225494 1.341662 22 C 1.715563 6.008393 10.127328 5.048617 5.829422 23 C 7.477908 3.588525 1.340086 4.991886 4.853456 24 C 3.981456 7.638862 11.095957 5.128579 6.695227 25 C 7.008545 4.995650 6.174795 4.080494 2.086557 26 C 4.699586 8.729582 12.400802 6.498547 7.838454 27 C 4.972451 8.053793 11.023858 4.849833 6.784459 28 C 6.074762 10.004220 13.502428 7.427772 8.881997 29 C 6.290035 9.418449 12.244380 6.031722 7.964083 30 C 6.756561 10.312371 13.430528 7.226254 8.936846 31 C 8.190392 11.711192 14.695770 8.465022 10.198214 32 H 2.790078 2.390683 6.065812 3.303992 4.042682 33 H 3.268011 3.868237 7.411025 2.535626 2.078918 34 H 3.213944 2.281993 6.430303 3.349802 2.061125 35 H 4.399197 4.973723 6.907307 2.506101 5.190310 36 H 4.819695 3.961450 5.432230 3.116242 5.134224 37 H 3.893072 4.681897 7.064359 3.834958 5.915762 38 H 5.159829 4.537318 6.322835 0.973340 2.547312 39 H 6.417865 4.489265 4.494917 2.347514 3.911828 40 H 6.950542 2.580396 2.608045 5.832206 4.985485 41 H 8.324261 5.190448 2.589954 4.773589 5.426279 42 H 5.674320 2.965056 5.834159 4.872593 2.128720 43 H 2.451873 6.814847 11.087151 6.080707 6.626969 44 H 7.964953 5.994894 6.593040 4.683888 3.127289 45 H 4.425598 8.703518 12.638370 6.989409 8.069757 46 H 4.903152 7.428998 10.097023 3.919976 6.111238 47 H 6.776311 10.866617 14.499145 8.468279 9.795824 48 H 7.116031 9.895843 12.363547 6.198589 8.278519 6 7 8 9 10 6 N 0.000000 7 N 5.223197 0.000000 8 N 7.046913 2.253966 0.000000 9 N 7.614296 10.952158 13.042206 0.000000 10 C 3.211702 2.970007 4.411942 10.371280 0.000000 11 C 2.487818 4.469240 5.834310 10.045478 1.555651 12 C 3.587102 2.427380 3.601532 10.452225 1.547717 13 C 4.647113 3.294485 4.151139 11.795436 1.531810 14 C 2.991783 5.402362 6.896314 10.060892 2.546498 15 C 1.296017 4.945620 6.474977 8.868800 2.534198 16 C 5.513729 4.081584 4.241381 12.908615 2.561756 17 C 5.450168 3.621607 4.528116 12.159091 2.551089 18 C 1.380554 6.096114 7.849035 6.862727 4.403858 19 C 6.839335 4.972230 4.701322 14.199095 3.854723 20 C 6.787397 4.590336 4.962829 13.509899 3.842218 21 C 6.097993 2.198852 1.322498 12.508917 3.526198 22 C 2.315602 6.491699 7.944681 7.762484 4.759486 23 C 7.360847 5.159127 5.023250 14.444963 4.320940 24 C 2.460231 6.870933 8.786174 5.387842 5.524898 25 C 6.530371 1.322040 1.355434 12.104082 4.072654 26 C 3.739468 8.069622 9.897478 4.831486 6.813940 27 C 2.841043 6.692194 8.788908 4.832756 5.585314 28 C 4.877475 8.960682 10.877280 3.508941 7.919111 29 C 4.225329 7.738558 9.875826 3.509230 6.886056 30 C 5.070407 8.811829 10.866608 2.596025 7.949310 31 C 6.474459 9.970727 12.051207 1.157967 9.279308 32 H 3.328554 4.934363 5.913742 10.940666 2.140959 33 H 3.029886 2.720544 4.205143 9.479732 2.159223 34 H 3.991316 3.302339 3.914612 11.058547 2.200557 35 H 2.749363 5.335499 7.093318 9.268042 2.809228 36 H 4.031442 5.490571 6.787810 11.022016 2.768251 37 H 3.215805 6.408756 7.849086 10.085481 3.494241 38 H 3.796406 2.055595 4.153764 9.735428 1.936663 39 H 5.212447 3.579650 4.910924 11.445212 2.724057 40 H 7.582246 5.775330 5.182107 15.049406 4.715371 41 H 7.523897 5.205750 5.608569 13.909867 4.717778 42 H 6.396907 3.226252 2.154750 13.064522 3.916329 43 H 3.358377 7.322047 8.671742 7.725767 5.769963 44 H 7.264265 2.101882 2.150719 12.353602 4.910879 45 H 4.092161 8.462298 10.132104 5.636000 7.099737 46 H 2.468000 5.925777 8.084816 5.652461 4.800886 47 H 5.842487 9.918335 11.772708 3.488053 8.900772 48 H 4.860688 7.885707 10.086145 3.488010 7.219967 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061494 0.000000 15 C 1.507429 2.887592 3.860968 2.489523 0.000000 16 C 3.167948 3.064735 1.393537 3.845141 4.493053 17 C 3.547192 3.661644 1.395470 3.582555 4.888084 18 C 3.670709 4.420300 5.879354 4.269426 2.216284 19 C 4.441565 4.372761 2.449539 4.858515 5.828228 20 C 4.721716 4.817102 2.436700 4.643159 6.143973 21 C 4.797853 2.528162 3.431155 6.003470 5.391940 22 C 3.914168 4.502744 6.160764 4.777119 2.434822 23 C 5.056456 5.074945 2.789130 5.164629 6.511820 24 C 4.939293 5.566463 7.018198 5.311199 3.584967 25 C 5.598211 3.473441 4.010616 6.515595 6.179346 26 C 6.158890 6.712905 8.315880 6.568154 4.720253 27 C 5.223228 5.816040 7.022134 5.362523 4.126423 28 C 7.353568 7.851377 9.420738 7.641898 5.971159 29 C 6.586497 7.097308 8.296130 6.629284 5.512089 30 C 7.536132 8.018023 9.411325 7.667410 6.300802 31 C 8.920029 9.355685 10.719812 8.979349 7.721008 32 H 1.095088 2.808357 2.641728 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187517 2.640850 34 H 2.721354 1.089914 2.897967 4.203899 3.029666 35 H 2.159930 4.169745 3.512975 1.090458 2.735952 36 H 2.170102 4.239930 2.692725 1.092365 3.443323 37 H 2.162385 4.697359 4.010991 1.092027 2.722883 38 H 3.227089 2.448621 2.687787 3.764317 3.749640 39 H 3.732501 3.917614 2.133168 3.573572 4.907366 40 H 5.160210 5.044358 3.426037 5.651306 6.478712 41 H 5.602442 5.736753 3.423540 5.338566 6.998340 42 H 4.941585 2.861129 3.751520 6.230581 5.525930 43 H 4.949067 5.360524 7.157286 5.826009 3.494441 44 H 6.457823 4.456508 4.797954 7.242705 7.037475 45 H 6.334224 6.884715 8.582898 6.862466 4.839426 46 H 4.577721 5.205558 6.170082 4.620185 3.725581 47 H 8.291229 8.760316 10.408978 8.610930 6.866593 48 H 7.057961 7.533658 8.547089 6.969719 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632383 6.767394 0.000000 19 C 1.383851 2.789462 7.989855 0.000000 20 C 2.755944 1.392056 8.106614 2.427897 0.000000 21 C 3.400279 4.187322 6.864840 4.128048 4.807198 22 C 6.649508 7.246370 1.368322 8.004896 8.520174 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908613 7.745533 1.475054 9.256207 9.116750 25 C 4.532533 4.156463 7.381279 5.129657 4.788948 26 C 9.123743 9.106421 2.508175 10.485419 10.473452 27 C 8.096023 7.515084 2.483991 9.392791 8.887795 28 C 10.319306 10.100452 3.778964 11.672523 11.479007 29 C 9.419313 8.686441 3.763419 10.697804 10.046584 30 C 10.451194 9.912555 4.266727 11.768520 11.285615 31 C 11.805124 11.138224 5.704769 13.107067 12.500015 32 H 2.765451 3.843341 4.315226 3.984442 4.807855 33 H 4.122917 4.471169 3.654295 5.449174 5.722865 34 H 2.942335 4.211027 4.673891 4.230577 5.211026 35 H 4.556179 3.776756 4.068856 5.573214 4.937114 36 H 3.387615 2.956000 5.334736 4.162777 3.802224 37 H 4.577969 4.587845 4.291175 5.535426 5.539269 38 H 3.963749 2.855139 4.915690 5.014313 4.169082 39 H 3.354686 1.083650 6.547193 3.873072 2.148703 40 H 2.153642 3.872079 8.654273 1.082662 3.413147 41 H 3.838971 2.167445 8.869990 3.400267 1.083194 42 H 3.333115 4.694778 7.089063 3.995704 5.206091 43 H 7.564724 8.281334 2.213397 8.911494 9.543470 44 H 5.406864 4.676018 8.122749 5.876314 5.191864 45 H 9.247597 9.498330 2.735500 10.612409 10.840044 46 H 7.326559 6.549361 2.672384 8.578568 7.911242 47 H 11.255762 11.134137 4.655524 12.617831 12.511318 48 H 9.758308 8.770116 4.633547 10.981265 10.095549 21 22 23 24 25 21 C 0.000000 22 C 6.833158 0.000000 23 C 4.757436 8.824169 0.000000 24 C 7.927835 2.536965 9.767617 0.000000 25 C 2.091005 7.699702 5.218974 8.157881 0.000000 26 C 9.012304 3.023579 11.071411 1.401236 9.323900 27 C 8.091261 3.766462 9.712859 1.400757 7.972810 28 C 10.087332 4.405307 12.173984 2.421843 10.196518 29 C 9.271139 4.947949 10.947647 2.421762 8.973002 30 C 10.203499 5.203663 12.117465 2.791818 10.036382 31 C 11.465226 6.617545 13.394554 4.229876 11.154498 32 H 4.770397 4.231078 4.835988 5.697105 5.925029 33 H 3.246455 3.814685 6.102481 4.684851 3.888326 34 H 2.643254 4.438579 5.189355 5.964052 4.134463 35 H 6.320724 4.867869 5.699469 4.860013 6.509973 36 H 5.985858 5.798784 4.305979 6.373710 6.460859 37 H 6.875741 4.679302 5.931990 5.331568 7.535597 38 H 3.771421 5.620956 5.059963 5.619226 3.252222 39 H 4.683157 7.216732 3.372613 7.354136 4.242486 40 H 4.579184 8.521077 2.162894 9.984508 5.827197 41 H 5.644813 9.388123 2.141289 9.781836 5.304579 42 H 1.081180 6.856159 4.882348 8.266357 3.151920 43 H 7.552443 1.079888 9.794421 2.941804 8.485321 44 H 3.135258 8.549842 5.752515 8.770790 1.080467 45 H 9.158527 2.728232 11.316547 2.161789 9.692153 46 H 7.444961 4.029839 8.801546 2.146367 7.210128 47 H 10.962540 5.069662 13.168885 3.406335 11.133977 48 H 9.599376 5.890129 11.099450 3.406529 9.075816 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151115 8.075785 7.530092 8.391204 33 H 5.786663 4.960623 6.884680 6.204498 7.063345 34 H 6.995764 6.429895 8.227311 7.750808 8.559027 35 H 6.180094 4.658336 7.120043 5.841426 6.973982 36 H 7.649642 6.346210 8.706531 7.581286 8.675818 37 H 6.462084 5.534736 7.555440 6.775303 7.690977 38 H 6.958621 5.260771 7.820170 6.349952 7.554587 39 H 8.744978 6.944592 9.631078 8.024011 9.310159 40 H 11.155485 10.227866 12.390972 11.559708 12.575279 41 H 11.163012 9.422690 12.094976 10.502538 11.794170 42 H 9.281027 8.591456 10.435840 9.826154 10.682529 43 H 2.917283 4.303900 4.247983 5.302277 5.277668 44 H 9.943445 8.441689 10.715162 9.332759 10.435004 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388634 3.331495 0.000000 34 H 9.937509 2.564125 1.782712 0.000000 35 H 8.222577 3.061683 4.264254 4.697648 0.000000 36 H 9.960151 2.503631 4.746084 4.523815 1.777639 37 H 9.003589 2.488677 4.907936 4.832003 1.774801 38 H 8.734618 4.038609 2.564730 3.506023 3.447962 39 H 10.467114 4.296931 4.513389 4.671076 3.444035 40 H 13.940316 4.520139 6.127556 4.696908 6.460001 41 H 12.944529 5.781673 6.577702 6.218664 5.487920 42 H 11.991045 4.678812 3.637615 2.535338 6.706594 43 H 6.619897 5.167464 4.629965 5.200435 5.930450 44 H 11.464869 6.865112 4.777786 5.186223 7.124158 45 H 4.587563 6.826797 5.993600 7.001209 6.635657 46 H 4.601497 5.589851 4.455237 5.929013 3.817725 47 H 2.673790 8.951764 7.780602 9.068233 8.134849 48 H 2.673132 8.066151 6.689107 8.290250 6.069977 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960492 4.799584 0.000000 39 H 3.088027 4.628118 2.393979 0.000000 40 H 4.983775 6.205712 5.989699 4.955669 0.000000 41 H 4.457549 6.227714 4.728974 2.502538 4.297242 42 H 6.207380 6.992194 4.582398 5.347809 4.209585 43 H 6.843341 5.656718 6.599141 8.271689 9.361399 44 H 7.147111 8.296637 3.769570 4.604005 6.602409 45 H 7.949979 6.661697 7.480014 9.249021 11.194631 46 H 5.529125 4.944729 4.338147 5.922150 9.465294 47 H 9.687195 8.461142 8.854991 10.690907 13.299170 48 H 7.836240 7.198959 6.441407 8.002407 11.899757 41 42 43 44 45 41 H 0.000000 42 H 6.129745 0.000000 43 H 10.430336 7.506867 0.000000 44 H 5.508108 4.168238 9.338758 0.000000 45 H 11.601077 9.305345 2.268912 10.390996 0.000000 46 H 8.400488 8.012572 4.772807 7.647513 4.294946 47 H 13.148254 11.264260 4.704699 11.663054 2.461867 48 H 10.447037 10.245089 6.322055 9.320902 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617850 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9880254641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 -0.000000 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1344 232. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003199 -0.000001895 2 9 0.000000427 -0.000002446 -0.000000328 3 9 -0.000000193 0.000001267 0.000000223 4 8 -0.000000194 0.000001397 0.000000625 5 7 -0.000000039 -0.000001210 0.000002885 6 7 0.000000140 -0.000000164 -0.000001452 7 7 -0.000000423 0.000000406 0.000003968 8 7 -0.000000201 -0.000001259 0.000005080 9 7 -0.000000365 0.000002754 -0.000000602 10 6 0.000000034 0.000000114 0.000000146 11 6 0.000000286 -0.000000568 -0.000001570 12 6 0.000000192 -0.000001433 0.000001390 13 6 0.000000034 0.000000329 0.000000300 14 6 0.000000023 0.000001081 -0.000002720 15 6 0.000000155 -0.000000983 -0.000001719 16 6 0.000000127 -0.000000861 -0.000000035 17 6 -0.000000440 0.000001945 0.000000335 18 6 0.000000488 -0.000001160 -0.000001547 19 6 -0.000000030 -0.000000626 -0.000000183 20 6 -0.000000382 0.000002252 0.000000514 21 6 0.000000075 -0.000001972 0.000003804 22 6 0.000000454 -0.000002656 -0.000001873 23 6 -0.000000113 0.000000961 0.000000304 24 6 0.000000117 -0.000000290 -0.000001360 25 6 -0.000000103 0.000000036 0.000004931 26 6 0.000000084 -0.000001117 -0.000001758 27 6 -0.000000145 0.000001253 -0.000000585 28 6 0.000000207 -0.000000308 -0.000001557 29 6 -0.000000330 0.000002143 -0.000000665 30 6 -0.000000139 0.000001265 -0.000000885 31 6 -0.000000301 0.000002072 -0.000000742 32 1 0.000000324 -0.000001423 -0.000001991 33 1 0.000000146 -0.000001453 0.000001602 34 1 0.000000321 -0.000002622 0.000000955 35 1 -0.000000166 0.000002006 -0.000002428 36 1 -0.000000082 0.000001490 -0.000002819 37 1 0.000000137 0.000000651 -0.000004046 38 1 -0.000000372 0.000001542 0.000001844 39 1 -0.000000507 0.000002909 0.000000666 40 1 0.000000294 -0.000001613 -0.000000271 41 1 -0.000000566 0.000003476 0.000000723 42 1 0.000000271 -0.000003197 0.000003259 43 1 0.000000696 -0.000003762 -0.000001886 44 1 -0.000000566 0.000001055 0.000006064 45 1 0.000000526 -0.000002410 -0.000002148 46 1 -0.000000277 0.000001956 -0.000000589 47 1 0.000000273 -0.000000990 -0.000001772 48 1 -0.000000491 0.000003362 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001655 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 0.000000045 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 43 DE= -3.23D-11 DEPred=-1.51D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00137 0.00263 0.00384 0.00496 0.00539 Eigenvalues --- 0.00827 0.00931 0.01258 0.01460 0.01509 Eigenvalues --- 0.01579 0.01814 0.01920 0.02086 0.02107 Eigenvalues --- 0.02147 0.02153 0.02185 0.02187 0.02196 Eigenvalues --- 0.02200 0.02207 0.02212 0.02234 0.02239 Eigenvalues --- 0.02268 0.02273 0.02283 0.02324 0.02389 Eigenvalues --- 0.02464 0.02502 0.02510 0.02806 0.04045 Eigenvalues --- 0.04876 0.05139 0.05261 0.05641 0.05644 Eigenvalues --- 0.05720 0.05832 0.06695 0.06857 0.07067 Eigenvalues --- 0.07765 0.08422 0.08439 0.09229 0.12486 Eigenvalues --- 0.14393 0.14940 0.15887 0.15943 0.15971 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16017 0.16081 0.16100 0.16323 0.17267 Eigenvalues --- 0.17427 0.19363 0.20385 0.21066 0.22024 Eigenvalues --- 0.22495 0.22740 0.23424 0.23931 0.24077 Eigenvalues --- 0.24325 0.24477 0.24875 0.24976 0.24997 Eigenvalues --- 0.25292 0.25495 0.25974 0.26984 0.27517 Eigenvalues --- 0.28291 0.29242 0.29581 0.30688 0.31479 Eigenvalues --- 0.32705 0.33580 0.33886 0.34097 0.34521 Eigenvalues --- 0.34564 0.34590 0.34659 0.34989 0.35153 Eigenvalues --- 0.35462 0.35490 0.35524 0.35565 0.35634 Eigenvalues --- 0.35675 0.35742 0.35939 0.36085 0.36338 Eigenvalues --- 0.37129 0.39732 0.40509 0.42093 0.42473 Eigenvalues --- 0.43029 0.43365 0.44416 0.45896 0.46133 Eigenvalues --- 0.46733 0.46833 0.47262 0.47519 0.47685 Eigenvalues --- 0.48031 0.49328 0.49482 0.50649 0.52594 Eigenvalues --- 0.53097 0.53308 0.54865 0.56822 0.60674 Eigenvalues --- 0.63891 0.66417 1.29490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.49605647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36947558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 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2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 0.00000 0.00000 0.00000 0.00000 3.12639 D5 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00000 -0.00000 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02037 -0.00000 0.00000 -0.00001 -0.00001 -1.02038 D11 1.05647 -0.00000 0.00000 -0.00000 -0.00000 1.05647 D12 3.12623 -0.00000 0.00000 -0.00000 -0.00000 3.12623 D13 1.96554 -0.00000 0.00000 -0.00001 -0.00001 1.96553 D14 -2.24081 -0.00000 0.00000 -0.00001 -0.00001 -2.24082 D15 -0.17105 -0.00000 0.00000 -0.00001 -0.00001 -0.17105 D16 -0.02011 0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00000 0.00000 -3.01893 D19 0.12948 -0.00000 0.00000 0.00000 0.00000 0.12948 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00001 0.00001 3.13943 D22 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92496 -0.00000 0.00000 -0.00001 -0.00001 -0.92497 D31 1.22748 -0.00000 0.00000 -0.00001 -0.00001 1.22748 D32 -3.00603 -0.00000 0.00000 -0.00001 -0.00001 -3.00604 D33 -2.99101 -0.00000 0.00000 -0.00001 -0.00001 -2.99101 D34 -0.83856 -0.00000 0.00000 -0.00001 -0.00001 -0.83857 D35 1.21111 -0.00000 0.00000 -0.00001 -0.00001 1.21110 D36 1.16897 0.00000 0.00000 -0.00001 -0.00001 1.16897 D37 -2.96177 -0.00000 0.00000 -0.00001 -0.00001 -2.96178 D38 -0.91210 0.00000 0.00000 -0.00001 -0.00001 -0.91211 D39 1.29118 0.00000 0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90026 -0.00000 0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 -0.00000 -0.00000 -2.94435 D43 1.25839 0.00000 0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85261 D45 -0.83184 -0.00000 0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 -0.00000 -0.00000 -2.91228 D47 1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25990 D48 -3.04126 -0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10202 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20834 0.00000 0.00000 -0.00000 -0.00000 2.20834 D54 1.10698 0.00000 0.00000 -0.00000 -0.00000 1.10698 D55 -0.99398 0.00000 0.00000 -0.00000 -0.00000 -0.99398 D56 -3.08675 0.00000 0.00000 -0.00000 -0.00000 -3.08675 D57 -1.06128 -0.00000 0.00000 -0.00000 -0.00000 -1.06129 D58 3.12094 0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 0.00000 0.00000 -0.00000 -0.00000 1.02817 D60 -3.12773 -0.00000 0.00000 -0.00000 -0.00000 -3.12773 D61 1.05450 -0.00000 0.00000 -0.00000 -0.00000 1.05450 D62 -1.03827 -0.00000 0.00000 -0.00000 -0.00000 -1.03827 D63 1.86206 -0.00000 0.00000 -0.00000 -0.00000 1.86206 D64 -1.28186 -0.00000 0.00000 -0.00001 -0.00001 -1.28187 D65 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-0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12636 -0.00000 0.00000 0.00000 0.00000 -3.12636 D87 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95575 0.00000 0.00000 0.00002 0.00002 -2.95574 D90 0.18595 0.00000 0.00000 0.00001 0.00001 0.18597 D91 0.19429 0.00000 0.00000 0.00001 0.00001 0.19431 D92 -2.94719 -0.00000 0.00000 0.00001 0.00001 -2.94718 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.320844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554422 2.612620 2 9 0 -3.554101 -0.918737 1.742613 3 9 0 -6.940548 -0.985279 -1.485633 4 8 0 -0.784114 0.303296 -1.225336 5 7 0 -2.199458 2.004271 0.782228 6 7 0 1.568147 -1.038736 0.239121 7 7 0 -1.991277 2.741560 -0.328098 8 7 0 -3.824343 3.467291 0.764397 9 7 0 8.693688 0.786822 -1.728489 10 6 0 -1.506138 -0.181090 -0.119026 11 6 0 -0.868132 -1.540064 0.288637 12 6 0 -1.384153 0.833183 1.043642 13 6 0 -2.976524 -0.398002 -0.489639 14 6 0 -0.782426 -2.491885 -0.907137 15 6 0 0.497501 -1.352356 0.898682 16 6 0 -3.934369 -0.761361 0.455057 17 6 0 -3.421659 -0.240919 -1.802847 18 6 0 2.667398 -0.934175 1.067761 19 6 0 -5.270292 -0.964677 0.156701 20 6 0 -4.753945 -0.436109 -2.156022 21 6 0 -3.301357 2.439531 1.411850 22 6 0 2.413735 -1.176043 2.390432 23 6 0 -5.653382 -0.794678 -1.165160 24 6 0 3.971995 -0.574262 0.481015 25 6 0 -2.989386 3.607821 -0.294044 26 6 0 5.156445 -0.667336 1.223899 27 6 0 4.031430 -0.129753 -0.846012 28 6 0 6.373272 -0.316130 0.661455 29 6 0 5.243939 0.222452 -1.419601 30 6 0 6.418294 0.131054 -0.664583 31 6 0 7.678709 0.494308 -1.253999 32 1 0 -1.521197 -1.971802 1.054357 33 1 0 -0.339195 1.142130 1.125795 34 1 0 -1.713608 0.407255 1.991248 35 1 0 -0.121854 -2.073037 -1.666947 36 1 0 -1.771678 -2.650004 -1.342614 37 1 0 -0.383983 -3.456963 -0.587153 38 1 0 -1.023636 1.239211 -1.344016 39 1 0 -2.696367 0.033108 -2.559920 40 1 0 -5.980224 -1.242323 0.925509 41 1 0 -5.096640 -0.315165 -3.176435 42 1 0 -3.668931 1.986831 2.322291 43 1 0 3.092687 -1.145380 3.229623 44 1 0 -3.111375 4.364555 -1.055544 45 1 0 5.134152 -1.028190 2.246424 46 1 0 3.113977 -0.062372 -1.418634 47 1 0 7.288011 -0.391305 1.238429 48 1 0 5.287277 0.568695 -2.446121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533279 4.239683 6.295226 0.000000 5 N 4.974419 3.361751 6.046366 2.987780 0.000000 6 N 2.561299 5.339692 8.681908 3.078768 4.873367 7 N 5.886138 4.486428 6.302738 2.864857 1.348984 8 N 7.043158 4.501909 5.882071 4.817976 2.186550 9 N 9.345891 12.843902 15.736222 9.503457 11.244844 10 C 3.802859 2.864258 5.661021 1.407079 2.463484 11 C 2.834859 3.116813 6.350595 2.386870 3.818163 12 C 3.569220 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953724 4.144653 6.366081 2.813235 5.007729 15 C 1.744948 4.161216 7.819481 2.982477 4.307446 16 C 5.222683 1.351728 3.585183 3.725765 3.281109 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258011 9.941582 4.324646 5.692300 19 C 6.533477 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107542 2.352072 4.143966 4.595016 21 C 5.818029 3.383969 5.776543 4.225490 1.341662 22 C 1.715563 6.008406 10.127334 5.048610 5.829431 23 C 7.477915 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638875 11.095956 5.128578 6.695251 25 C 7.008541 4.995658 6.174799 4.080491 2.086557 26 C 4.699586 8.729598 12.400802 6.498547 7.838486 27 C 4.972450 8.053803 11.023853 4.849833 6.784481 28 C 6.074762 10.004237 13.502427 7.427774 8.882034 29 C 6.290035 9.418461 12.244374 6.031724 7.964112 30 C 6.756561 10.312386 13.430524 7.226257 8.936882 31 C 8.190392 11.711208 14.695766 8.465027 10.198255 32 H 2.790078 2.390678 6.065818 3.303992 4.042678 33 H 3.268000 3.868238 7.411025 2.535628 2.078919 34 H 3.213950 2.281992 6.430300 3.349802 2.061126 35 H 4.399198 4.973713 6.907292 2.506106 5.190312 36 H 4.819696 3.961432 5.432217 3.116251 5.134221 37 H 3.893074 4.681885 7.064350 3.834962 5.915761 38 H 5.159819 4.537320 6.322837 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950552 2.580395 2.608045 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674330 2.965053 5.834141 4.872588 2.128720 43 H 2.451874 6.814862 11.087158 6.080699 6.626978 44 H 7.964948 5.994903 6.593047 4.683886 3.127289 45 H 4.425598 8.703536 12.638373 6.989409 8.069791 46 H 4.903150 7.429005 10.097016 3.919974 6.111252 47 H 6.776311 10.866636 14.499146 8.468283 9.795865 48 H 7.116030 9.895853 12.363538 6.198592 8.278546 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046925 2.253966 0.000000 9 N 7.614295 10.952195 13.042259 0.000000 10 C 3.211705 2.970009 4.411938 10.371291 0.000000 11 C 2.487818 4.469242 5.834307 10.045477 1.555651 12 C 3.587117 2.427380 3.601532 10.452260 1.547717 13 C 4.647114 3.294489 4.151132 11.795441 1.531810 14 C 2.991779 5.402365 6.896308 10.060879 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513732 4.081592 4.241379 12.908624 2.561756 17 C 5.450166 3.621610 4.528104 12.159087 2.551089 18 C 1.380554 6.096122 7.849053 6.862727 4.403861 19 C 6.839336 4.972239 4.701319 14.199099 3.854723 20 C 6.787394 4.590340 4.962816 13.509892 3.842218 21 C 6.098008 2.198852 1.322498 12.508969 3.526195 22 C 2.315602 6.491698 7.944694 7.762484 4.759486 23 C 7.360845 5.159134 5.023241 14.444961 4.320940 24 C 2.460230 6.870950 8.786202 5.387842 5.524904 25 C 6.530380 1.322040 1.355434 12.104127 4.072653 26 C 3.739467 8.069647 9.897517 4.831486 6.813948 27 C 2.841043 6.692210 8.788931 4.832756 5.585320 28 C 4.877474 8.960712 10.877326 3.508941 7.919121 29 C 4.225328 7.738580 9.875858 3.509230 6.886063 30 C 5.070406 8.811858 10.866650 2.596025 7.949320 31 C 6.474458 9.970761 12.051256 1.157967 9.279318 32 H 3.328553 4.934363 5.913738 10.940663 2.140959 33 H 3.029904 2.720543 4.205145 9.479776 2.159223 34 H 3.991335 3.302339 3.914612 11.058586 2.200556 35 H 2.749359 5.335504 7.093314 9.268029 2.809229 36 H 4.031439 5.490577 6.787800 11.022004 2.768252 37 H 3.215799 6.408759 7.849081 10.085458 3.494241 38 H 3.796406 2.055596 4.153759 9.735443 1.936663 39 H 5.212443 3.579650 4.910909 11.445205 2.724058 40 H 7.582248 5.775340 5.182108 15.049413 4.715371 41 H 7.523892 5.205753 5.608553 13.909855 4.717778 42 H 6.396924 3.226252 2.154750 13.064578 3.916323 43 H 3.358377 7.322047 8.671757 7.725768 5.769964 44 H 7.264270 2.101882 2.150719 12.353644 4.910879 45 H 4.092159 8.462323 10.132146 5.636000 7.099744 46 H 2.468001 5.925785 8.084828 5.652461 4.800889 47 H 5.842485 9.918369 11.772761 3.488052 8.900782 48 H 4.860688 7.885728 10.086174 3.488010 7.219974 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061489 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493055 17 C 3.547194 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420316 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797850 2.528162 3.431147 6.003464 5.391945 22 C 3.914167 4.502753 6.160767 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164619 6.511820 24 C 4.939292 5.566486 7.018202 5.311192 3.584966 25 C 5.598210 3.473441 4.010616 6.515594 6.179347 26 C 6.158888 6.712933 8.315885 6.568142 4.720252 27 C 5.223228 5.816061 7.022135 5.362519 4.126423 28 C 7.353566 7.851409 9.420743 7.641885 5.971158 29 C 6.586497 7.097334 8.296132 6.629277 5.512089 30 C 7.536131 8.018054 9.411329 7.667399 6.300801 31 C 8.920028 9.355718 10.719817 8.979336 7.721007 32 H 1.095088 2.808351 2.641731 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187521 2.640852 34 H 2.721353 1.089914 2.897964 4.203897 3.029675 35 H 2.159930 4.169749 3.512967 1.090458 2.735952 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722883 38 H 3.227089 2.448620 2.687788 3.764322 3.749635 39 H 3.732504 3.917612 2.133169 3.573577 4.907364 40 H 5.160208 5.044359 3.426038 5.651292 6.478715 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751507 6.230571 5.525938 43 H 4.949067 5.360533 7.157290 5.826008 3.494441 44 H 6.457823 4.456508 4.797956 7.242706 7.037474 45 H 6.334221 6.884743 8.582904 6.862452 4.839424 46 H 4.577723 5.205574 6.170081 4.620187 3.725582 47 H 8.291226 8.760351 10.408984 8.610915 6.866591 48 H 7.057962 7.533683 8.547090 6.969714 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400274 4.187310 6.864862 4.128042 4.807185 22 C 6.649516 7.246369 1.368321 8.004905 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745531 1.475053 9.256212 9.116747 25 C 4.532537 4.156458 7.381290 5.129663 4.788946 26 C 9.123752 9.106420 2.508175 10.485426 10.473450 27 C 8.096027 7.515079 2.483990 9.392793 8.887789 28 C 10.319316 10.100450 3.778964 11.672530 11.479003 29 C 9.419318 8.686436 3.763418 10.697805 10.046576 30 C 10.451202 9.912551 4.266726 11.768524 11.285610 31 C 11.805133 11.138221 5.704768 13.107072 12.500009 32 H 2.765452 3.843348 4.315226 3.984444 4.807862 33 H 4.122917 4.471169 3.654314 5.449174 5.722864 34 H 2.942333 4.211024 4.673914 4.230574 5.211023 35 H 4.556168 3.776749 4.068852 5.573200 4.937104 36 H 3.387599 2.956001 5.334732 4.162760 3.802220 37 H 4.577959 4.587846 4.291168 5.535415 5.539267 38 H 3.963751 2.855140 4.915689 5.014316 4.169084 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400266 1.083194 42 H 3.333103 4.694761 7.089089 3.995690 5.206071 43 H 7.564733 8.281335 2.213397 8.911505 9.543472 44 H 5.406870 4.676016 8.122756 5.876323 5.191865 45 H 9.247608 9.498331 2.735500 10.612418 10.840043 46 H 7.326561 6.549354 2.672384 8.578567 7.911234 47 H 11.255773 11.134137 4.655524 12.617839 12.511315 48 H 9.758311 8.770110 4.633547 10.981264 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757426 8.824174 0.000000 24 C 7.927866 2.536964 9.767617 0.000000 25 C 2.091005 7.699706 5.218976 8.157901 0.000000 26 C 9.012345 3.023581 11.071412 1.401236 9.323930 27 C 8.091287 3.766461 9.712855 1.400757 7.972827 28 C 10.087378 4.405308 12.173985 2.421843 10.196554 29 C 9.271172 4.947948 10.947643 2.421762 8.973028 30 C 10.203542 5.203663 12.117463 2.791817 10.036416 31 C 11.465274 6.617545 13.394552 4.229876 11.154538 32 H 4.770391 4.231078 4.835993 5.697104 5.925028 33 H 3.246457 3.814690 6.102482 4.684880 3.888326 34 H 2.643255 4.438597 5.189352 5.964081 4.134464 35 H 6.320720 4.867868 5.699455 4.860007 6.509973 36 H 5.985847 5.798783 4.305967 6.373704 6.460858 37 H 6.875735 4.679299 5.931983 5.331556 7.535596 38 H 3.771417 5.620949 5.059965 5.619230 3.252219 39 H 4.683144 7.216729 3.372613 7.354130 4.242478 40 H 4.579181 8.521088 2.162894 9.984515 5.827205 41 H 5.644798 9.388123 2.141289 9.781830 5.304575 42 H 1.081180 6.856183 4.882330 8.266393 3.151920 43 H 7.552462 1.079888 9.794428 2.941803 8.485326 44 H 3.135258 8.549842 5.752521 8.770806 1.080467 45 H 9.158571 2.728235 11.316550 2.161789 9.692184 46 H 7.444977 4.029837 8.801540 2.146367 7.210136 47 H 10.962593 5.069664 13.168888 3.406335 11.134019 48 H 9.599407 5.890127 11.099444 3.406529 9.075840 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805974 6.151115 8.075782 7.530092 8.391202 33 H 5.786696 4.960652 6.884718 6.204532 7.063383 34 H 6.995799 6.429921 8.227348 7.750838 8.559063 35 H 6.180083 4.658332 7.120031 5.841420 6.973972 36 H 7.649631 6.346207 8.706519 7.581280 8.675808 37 H 6.462064 5.534727 7.555418 6.775291 7.690958 38 H 6.958628 5.260775 7.820181 6.349960 7.554598 39 H 8.744974 6.944585 9.631073 8.024004 9.310152 40 H 11.155494 10.227870 12.390981 11.559712 12.575286 41 H 11.163006 9.422680 12.094968 10.502526 11.794160 42 H 9.281074 8.591486 10.435892 9.826191 10.682576 43 H 2.917286 4.303898 4.247986 5.302276 5.277669 44 H 9.943471 8.441703 10.715195 9.332781 10.435035 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388676 3.331487 0.000000 34 H 9.937546 2.564117 1.782712 0.000000 35 H 8.222565 3.061683 4.264264 4.697650 0.000000 36 H 9.960139 2.503631 4.746086 4.523808 1.777639 37 H 9.003568 2.488677 4.907938 4.832001 1.774801 38 H 8.734631 4.038609 2.564731 3.506023 3.447968 39 H 10.467108 4.296939 4.513389 4.671073 3.444033 40 H 13.940323 4.520140 6.127556 4.696905 6.459986 41 H 12.944518 5.781681 6.577702 6.218660 5.487910 42 H 11.991098 4.678803 3.637618 2.535338 6.706587 43 H 6.619898 5.167464 4.629969 5.200453 5.930449 44 H 11.464907 6.865112 4.777785 5.186223 7.124158 45 H 4.587563 6.826792 5.993632 7.001245 6.635644 46 H 4.601497 5.589853 4.455260 5.929032 3.817727 47 H 2.673790 8.951760 7.780642 9.068274 8.134835 48 H 2.673132 8.066151 6.689140 8.290277 6.069972 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799588 0.000000 39 H 3.088037 4.628124 2.393979 0.000000 40 H 4.983755 6.205699 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502537 4.297242 42 H 6.207362 6.992184 4.582394 5.347793 4.209574 43 H 6.843339 5.656715 6.599133 8.271686 9.361413 44 H 7.147113 8.296638 3.769568 4.603999 6.602420 45 H 7.949966 6.661674 7.480021 9.249017 11.194643 46 H 5.529127 4.944728 4.338148 5.922141 9.465294 47 H 9.687181 8.461117 8.855003 10.690902 13.299181 48 H 7.836236 7.198950 6.441416 8.002398 11.899759 41 42 43 44 45 41 H 0.000000 42 H 6.129724 0.000000 43 H 10.430335 7.506895 0.000000 44 H 5.508106 4.168238 9.338758 0.000000 45 H 11.601073 9.305395 2.268919 10.391024 0.000000 46 H 8.400476 8.012590 4.772804 7.647517 4.294946 47 H 13.148247 11.264319 4.704703 11.663093 2.461867 48 H 10.447023 10.245122 6.322053 9.320923 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874705852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1314 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2277 86. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000645 -0.000003084 -0.000001899 2 9 0.000000374 -0.000002397 -0.000000329 3 9 -0.000000242 0.000001279 0.000000228 4 8 -0.000000302 0.000001354 0.000000653 5 7 0.000000032 -0.000001116 0.000003079 6 7 -0.000000078 -0.000000292 -0.000001459 7 7 -0.000000298 0.000000142 0.000003646 8 7 0.000000012 -0.000001276 0.000005175 9 7 -0.000000406 0.000002804 -0.000000562 10 6 -0.000000025 -0.000000052 0.000000152 11 6 0.000000135 -0.000000419 -0.000001631 12 6 0.000000135 -0.000001447 0.000001391 13 6 -0.000000137 0.000000354 0.000000227 14 6 -0.000000002 0.000001058 -0.000002805 15 6 0.000000453 -0.000001137 -0.000001765 16 6 0.000000225 -0.000000906 -0.000000104 17 6 -0.000000324 0.000001902 0.000000492 18 6 0.000000117 -0.000001049 -0.000001497 19 6 0.000000107 -0.000000596 -0.000000040 20 6 -0.000000329 0.000002271 0.000000462 21 6 -0.000000048 -0.000001882 0.000003711 22 6 0.000000575 -0.000002915 -0.000001670 23 6 -0.000000193 0.000000982 0.000000198 24 6 0.000000165 -0.000000332 -0.000001326 25 6 -0.000000381 0.000000130 0.000005184 26 6 0.000000470 -0.000001132 -0.000001600 27 6 -0.000000125 0.000001383 -0.000001057 28 6 0.000000155 -0.000000269 -0.000001651 29 6 -0.000000099 0.000002081 -0.000000546 30 6 -0.000000063 0.000001322 -0.000000999 31 6 -0.000000511 0.000001993 -0.000000659 32 1 0.000000343 -0.000001451 -0.000002038 33 1 0.000000101 -0.000001372 0.000001576 34 1 0.000000335 -0.000002572 0.000000941 35 1 -0.000000165 0.000002008 -0.000002397 36 1 -0.000000043 0.000001482 -0.000002781 37 1 0.000000160 0.000000684 -0.000004058 38 1 -0.000000328 0.000001574 0.000001795 39 1 -0.000000484 0.000002886 0.000000665 40 1 0.000000261 -0.000001601 -0.000000249 41 1 -0.000000592 0.000003477 0.000000693 42 1 0.000000322 -0.000003126 0.000003239 43 1 0.000000727 -0.000003720 -0.000001873 44 1 -0.000000533 0.000001009 0.000006053 45 1 0.000000475 -0.000002351 -0.000002101 46 1 -0.000000288 0.000001919 -0.000000557 47 1 0.000000216 -0.000000942 -0.000001738 48 1 -0.000000543 0.000003346 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001654 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 0.000000080 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 44 DE= 2.00D-11 DEPred=-7.32D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00086 0.00274 0.00414 0.00516 0.00572 Eigenvalues --- 0.00827 0.00931 0.01271 0.01474 0.01509 Eigenvalues --- 0.01576 0.01824 0.01930 0.02089 0.02106 Eigenvalues --- 0.02147 0.02154 0.02186 0.02188 0.02196 Eigenvalues --- 0.02200 0.02207 0.02212 0.02237 0.02243 Eigenvalues --- 0.02268 0.02273 0.02283 0.02326 0.02391 Eigenvalues --- 0.02491 0.02505 0.02527 0.02806 0.04044 Eigenvalues --- 0.04874 0.05145 0.05267 0.05642 0.05650 Eigenvalues --- 0.05719 0.05826 0.06809 0.06911 0.07018 Eigenvalues --- 0.07781 0.08429 0.08440 0.09241 0.12492 Eigenvalues --- 0.14449 0.14996 0.15902 0.15936 0.15975 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16017 0.16081 0.16117 0.16328 0.17281 Eigenvalues --- 0.17544 0.19457 0.20383 0.21082 0.22027 Eigenvalues --- 0.22498 0.22738 0.23419 0.23940 0.24098 Eigenvalues --- 0.24336 0.24567 0.24879 0.24997 0.25035 Eigenvalues --- 0.25303 0.25497 0.25975 0.27020 0.27540 Eigenvalues --- 0.28348 0.29248 0.29570 0.30711 0.31471 Eigenvalues --- 0.32735 0.33652 0.33904 0.34104 0.34539 Eigenvalues --- 0.34564 0.34594 0.34669 0.34999 0.35119 Eigenvalues --- 0.35463 0.35489 0.35523 0.35571 0.35634 Eigenvalues --- 0.35681 0.35746 0.35941 0.36085 0.36343 Eigenvalues --- 0.37173 0.39657 0.40576 0.42125 0.42482 Eigenvalues --- 0.43036 0.43411 0.44431 0.45908 0.46146 Eigenvalues --- 0.46733 0.46838 0.47272 0.47504 0.47687 Eigenvalues --- 0.48037 0.49319 0.49488 0.50681 0.52588 Eigenvalues --- 0.53116 0.53324 0.54872 0.56832 0.60691 Eigenvalues --- 0.63888 0.66465 1.29472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.27002463D-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: 0.20212 0.79788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 0.00000 -0.00000 0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 0.00000 -0.00000 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 -0.00000 1.92913 A32 1.91883 0.00000 -0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 0.00000 1.89580 A36 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-3.13882 D115 3.13992 -0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.582408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554428 2.612616 2 9 0 -3.554100 -0.918736 1.742612 3 9 0 -6.940551 -0.985272 -1.485630 4 8 0 -0.784114 0.303294 -1.225339 5 7 0 -2.199454 2.004269 0.782229 6 7 0 1.568146 -1.038741 0.239118 7 7 0 -1.991276 2.741557 -0.328098 8 7 0 -3.824333 3.467295 0.764408 9 7 0 8.693686 0.786832 -1.728483 10 6 0 -1.506137 -0.181093 -0.119028 11 6 0 -0.868133 -1.540068 0.288632 12 6 0 -1.384149 0.833179 1.043640 13 6 0 -2.976525 -0.398003 -0.489640 14 6 0 -0.782428 -2.491887 -0.907144 15 6 0 0.497500 -1.352362 0.898678 16 6 0 -3.934369 -0.761359 0.455057 17 6 0 -3.421660 -0.240919 -1.802848 18 6 0 2.667396 -0.934179 1.067759 19 6 0 -5.270293 -0.964673 0.156702 20 6 0 -4.753947 -0.436107 -2.156021 21 6 0 -3.301348 2.439533 1.411858 22 6 0 2.413732 -1.176048 2.390430 23 6 0 -5.653384 -0.794673 -1.165158 24 6 0 3.971993 -0.574264 0.481014 25 6 0 -2.989381 3.607821 -0.294038 26 6 0 5.156441 -0.667319 1.223905 27 6 0 4.031431 -0.129769 -0.846017 28 6 0 6.373267 -0.316110 0.661462 29 6 0 5.243939 0.222438 -1.419605 30 6 0 6.418292 0.131058 -0.664581 31 6 0 7.678707 0.494316 -1.253995 32 1 0 -1.521199 -1.971807 1.054351 33 1 0 -0.339191 1.142125 1.125791 34 1 0 -1.713603 0.407251 1.991246 35 1 0 -0.121856 -2.073038 -1.666952 36 1 0 -1.771680 -2.650005 -1.342621 37 1 0 -0.383985 -3.456966 -0.587161 38 1 0 -1.023636 1.239208 -1.344019 39 1 0 -2.696369 0.033106 -2.559921 40 1 0 -5.980225 -1.242317 0.925511 41 1 0 -5.096643 -0.315163 -3.176434 42 1 0 -3.668918 1.986834 2.322301 43 1 0 3.092683 -1.145385 3.229622 44 1 0 -3.111371 4.364556 -1.055538 45 1 0 5.134146 -1.028160 2.246435 46 1 0 3.113981 -0.062402 -1.418644 47 1 0 7.288005 -0.391271 1.238441 48 1 0 5.287280 0.568669 -2.446129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974416 3.361749 6.046366 2.987780 0.000000 6 N 2.561299 5.339691 8.681909 3.078769 4.873365 7 N 5.886136 4.486424 6.302734 2.864857 1.348984 8 N 7.043154 4.501908 5.882078 4.817980 2.186549 9 N 9.345891 12.843898 15.736222 9.503455 11.244835 10 C 3.802858 2.864258 5.661021 1.407079 2.463484 11 C 2.834859 3.116814 6.350596 2.386870 3.818164 12 C 3.569218 2.875144 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144657 6.366083 2.813234 5.007730 15 C 1.744948 4.161216 7.819481 2.982478 4.307445 16 C 5.222680 1.351728 3.585183 3.725765 3.281108 17 C 6.218366 3.612100 3.610718 2.754330 3.635558 18 C 2.535283 6.258009 9.941582 4.324646 5.692295 19 C 6.533475 2.337207 2.342529 4.862466 4.316937 20 C 7.371677 4.107542 2.352072 4.143966 4.595018 21 C 5.818023 3.383969 5.776550 4.225493 1.341662 22 C 1.715563 6.008403 10.127332 5.048610 5.829426 23 C 7.477913 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638872 11.095956 5.128577 6.695246 25 C 7.008538 4.995655 6.174799 4.080493 2.086557 26 C 4.699586 8.729593 12.400802 6.498545 7.838472 27 C 4.972451 8.053803 11.023855 4.849835 6.784484 28 C 6.074762 10.004232 13.502427 7.427771 8.882020 29 C 6.290035 9.418460 12.244376 6.031725 7.964113 30 C 6.756561 10.312384 13.430525 7.226256 8.936874 31 C 8.190392 11.711205 14.695766 8.465026 10.198246 32 H 2.790079 2.390680 6.065817 3.303992 4.042679 33 H 3.267999 3.868237 7.411025 2.535628 2.078919 34 H 3.213945 2.281992 6.430301 3.349802 2.061125 35 H 4.399199 4.973716 6.907295 2.506105 5.190312 36 H 4.819697 3.961436 5.432220 3.116250 5.134222 37 H 3.893076 4.681889 7.064352 3.834961 5.915762 38 H 5.159820 4.537319 6.322835 0.973340 2.547311 39 H 6.417863 4.489265 4.494917 2.347515 3.911825 40 H 6.950550 2.580395 2.608046 5.832207 4.985487 41 H 8.324262 5.190448 2.589954 4.773590 5.426277 42 H 5.674323 2.965056 5.834153 4.872592 2.128720 43 H 2.451873 6.814858 11.087156 6.080699 6.626972 44 H 7.964946 5.994899 6.593046 4.683888 3.127289 45 H 4.425598 8.703530 12.638372 6.989405 8.069771 46 H 4.903151 7.429007 10.097018 3.919980 6.111264 47 H 6.776311 10.866630 14.499145 8.468278 9.795846 48 H 7.116031 9.895854 12.363541 6.198595 8.278552 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614295 10.952189 13.042246 0.000000 10 C 3.211705 2.970008 4.411941 10.371288 0.000000 11 C 2.487818 4.469241 5.834309 10.045477 1.555651 12 C 3.587114 2.427380 3.601532 10.452252 1.547717 13 C 4.647114 3.294487 4.151138 11.795439 1.531810 14 C 2.991780 5.402364 6.896312 10.060881 2.546498 15 C 1.296017 4.945619 6.474979 8.868799 2.534198 16 C 5.513732 4.081588 4.241382 12.908622 2.561756 17 C 5.450166 3.621609 4.528112 12.159087 2.551089 18 C 1.380554 6.096120 7.849047 6.862727 4.403860 19 C 6.839336 4.972235 4.701324 14.199098 3.854723 20 C 6.787394 4.590338 4.962826 13.509893 3.842218 21 C 6.098006 2.198852 1.322498 12.508956 3.526198 22 C 2.315602 6.491696 7.944686 7.762484 4.759485 23 C 7.360846 5.159130 5.023249 14.444961 4.320940 24 C 2.460231 6.870947 8.786194 5.387842 5.524903 25 C 6.530379 1.322039 1.355434 12.104118 4.072654 26 C 3.739468 8.069635 9.897499 4.831486 6.813944 27 C 2.841042 6.692216 8.788934 4.832756 5.585321 28 C 4.877475 8.960700 10.877307 3.508941 7.919117 29 C 4.225328 7.738584 9.875858 3.509230 6.886064 30 C 5.070406 8.811854 10.866640 2.596025 7.949317 31 C 6.474458 9.970755 12.051244 1.157967 9.279315 32 H 3.328553 4.934362 5.913740 10.940664 2.140959 33 H 3.029901 2.720544 4.205143 9.479767 2.159223 34 H 3.991331 3.302339 3.914612 11.058577 2.200556 35 H 2.749360 5.335503 7.093317 9.268032 2.809228 36 H 4.031440 5.490575 6.787807 11.022006 2.768252 37 H 3.215799 6.408758 7.849084 10.085462 3.494241 38 H 3.796407 2.055596 4.153762 9.735440 1.936663 39 H 5.212443 3.579650 4.910918 11.445206 2.724058 40 H 7.582248 5.775335 5.182110 15.049412 4.715371 41 H 7.523893 5.205752 5.608564 13.909857 4.717778 42 H 6.396920 3.226252 2.154750 13.064564 3.916327 43 H 3.358377 7.322044 8.671748 7.725769 5.769962 44 H 7.264271 2.101882 2.150719 12.353637 4.910880 45 H 4.092161 8.462306 10.132121 5.636000 7.099739 46 H 2.467999 5.925801 8.084842 5.652461 4.800893 47 H 5.842487 9.918352 11.772735 3.488052 8.900777 48 H 4.860687 7.885739 10.086182 3.488010 7.219976 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061490 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167947 3.064735 1.393537 3.845133 4.493055 17 C 3.547193 3.661644 1.395470 3.582553 4.888083 18 C 3.670709 4.420312 5.879355 4.269424 2.216284 19 C 4.441564 4.372761 2.449539 4.858506 5.828230 20 C 4.721717 4.817101 2.436700 4.643155 6.143973 21 C 4.797853 2.528162 3.431153 6.003468 5.391944 22 C 3.914167 4.502748 6.160765 4.777119 2.434822 23 C 5.056456 5.074944 2.789130 5.164622 6.511820 24 C 4.939293 5.566480 7.018201 5.311194 3.584966 25 C 5.598211 3.473441 4.010617 6.515595 6.179347 26 C 6.158889 6.712921 8.315882 6.568149 4.720253 27 C 5.223227 5.816062 7.022136 5.362515 4.126422 28 C 7.353567 7.851397 9.420741 7.641891 5.971158 29 C 6.586496 7.097333 8.296133 6.629275 5.512088 30 C 7.536131 8.018048 9.411328 7.667401 6.300801 31 C 8.920028 9.355711 10.719815 8.979339 7.721008 32 H 1.095088 2.808352 2.641731 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187520 2.640851 34 H 2.721353 1.089914 2.897965 4.203897 3.029673 35 H 2.159930 4.169748 3.512968 1.090458 2.735952 36 H 2.170102 4.239928 2.692720 1.092365 3.443323 37 H 2.162385 4.697359 4.010989 1.092027 2.722883 38 H 3.227089 2.448621 2.687787 3.764321 3.749636 39 H 3.732503 3.917613 2.133169 3.573575 4.907364 40 H 5.160209 5.044358 3.426038 5.651296 6.478715 41 H 5.602443 5.736752 3.423540 5.338563 6.998339 42 H 4.941583 2.861129 3.751515 6.230576 5.525936 43 H 4.949067 5.360528 7.157288 5.826009 3.494441 44 H 6.457824 4.456508 4.797956 7.242707 7.037475 45 H 6.334224 6.884727 8.582900 6.862463 4.839426 46 H 4.577720 5.205582 6.170084 4.620176 3.725580 47 H 8.291228 8.760336 10.408981 8.610924 6.866593 48 H 7.057960 7.533686 8.547092 6.969708 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400278 4.187318 6.864855 4.128047 4.807194 22 C 6.649513 7.246368 1.368321 8.004902 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908618 7.745531 1.475053 9.256211 9.116747 25 C 4.532536 4.156462 7.381286 5.129661 4.788949 26 C 9.123749 9.106419 2.508175 10.485424 10.473450 27 C 8.096028 7.515081 2.483990 9.392794 8.887790 28 C 10.319313 10.100449 3.778964 11.672528 11.479003 29 C 9.419319 8.686437 3.763419 10.697806 10.046578 30 C 10.451200 9.912552 4.266726 11.768524 11.285610 31 C 11.805131 11.138221 5.704768 13.107071 12.500009 32 H 2.765452 3.843346 4.315226 3.984445 4.807861 33 H 4.122917 4.471169 3.654309 5.449174 5.722865 34 H 2.942333 4.211025 4.673908 4.230575 5.211024 35 H 4.556170 3.776750 4.068854 5.573203 4.937105 36 H 3.387603 2.956000 5.334734 4.162764 3.802221 37 H 4.577963 4.587845 4.291170 5.535419 5.539267 38 H 3.963749 2.855139 4.915689 5.014314 4.169083 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400266 1.083194 42 H 3.333111 4.694771 7.089081 3.995699 5.206083 43 H 7.564730 8.281333 2.213397 8.911501 9.543471 44 H 5.406868 4.676019 8.122754 5.876320 5.191867 45 H 9.247604 9.498329 2.735500 10.612415 10.840043 46 H 7.326563 6.549357 2.672384 8.578569 7.911237 47 H 11.255769 11.134135 4.655524 12.617836 12.511314 48 H 9.758313 8.770113 4.633547 10.981266 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833166 0.000000 23 C 4.757434 8.824172 0.000000 24 C 7.927857 2.536965 9.767617 0.000000 25 C 2.091005 7.699702 5.218977 8.157896 0.000000 26 C 9.012327 3.023580 11.071411 1.401236 9.323915 27 C 8.091289 3.766462 9.712856 1.400757 7.972833 28 C 10.087360 4.405308 12.173984 2.421843 10.196539 29 C 9.271171 4.947949 10.947644 2.421762 8.973031 30 C 10.203531 5.203664 12.117463 2.791818 10.036409 31 C 11.465262 6.617546 13.394552 4.229876 11.154530 32 H 4.770394 4.231078 4.835992 5.697105 5.925028 33 H 3.246455 3.814685 6.102482 4.684873 3.888326 34 H 2.643254 4.438590 5.189353 5.964074 4.134463 35 H 6.320723 4.867869 5.699458 4.860009 6.509974 36 H 5.985852 5.798784 4.305970 6.373706 6.460860 37 H 6.875738 4.679301 5.931985 5.331559 7.535598 38 H 3.771419 5.620949 5.059963 5.619229 3.252221 39 H 4.683152 7.216728 3.372613 7.354131 4.242484 40 H 4.579185 8.521086 2.162894 9.984514 5.827202 41 H 5.644807 9.388122 2.141289 9.781831 5.304579 42 H 1.081180 6.856172 4.882342 8.266382 3.151920 43 H 7.552452 1.079888 9.794426 2.941804 8.485320 44 H 3.135258 8.549839 5.752520 8.770803 1.080467 45 H 9.158546 2.728233 11.316549 2.161789 9.692163 46 H 7.444989 4.029839 8.801543 2.146367 7.210153 47 H 10.962568 5.069663 13.168886 3.406335 11.133997 48 H 9.599412 5.890129 11.099446 3.406529 9.075850 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151114 8.075784 7.530091 8.391203 33 H 5.786682 4.960653 6.884704 6.204531 7.063375 34 H 6.995786 6.429920 8.227335 7.750836 8.559055 35 H 6.180090 4.658328 7.120037 5.841417 6.973974 36 H 7.649637 6.346203 8.706525 7.581278 8.675810 37 H 6.462074 5.534721 7.555428 6.775287 7.690961 38 H 6.958623 5.260780 7.820176 6.349964 7.554596 39 H 8.744973 6.944586 9.631073 8.024005 9.310153 40 H 11.155491 10.227870 12.390979 11.559712 12.575285 41 H 11.163007 9.422682 12.094969 10.502528 11.794161 42 H 9.281054 8.591485 10.435872 9.826188 10.682564 43 H 2.917284 4.303900 4.247985 5.302278 5.277670 44 H 9.943457 8.441711 10.715180 9.332787 10.435030 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388667 3.331489 0.000000 34 H 9.937538 2.564119 1.782712 0.000000 35 H 8.222568 3.061683 4.264262 4.697650 0.000000 36 H 9.960142 2.503631 4.746086 4.523810 1.777639 37 H 9.003572 2.488677 4.907937 4.832001 1.774801 38 H 8.734629 4.038609 2.564732 3.506023 3.447966 39 H 10.467108 4.296937 4.513389 4.671074 3.444032 40 H 13.940322 4.520141 6.127556 4.696906 6.459989 41 H 12.944520 5.781679 6.577703 6.218662 5.487911 42 H 11.991084 4.678807 3.637616 2.535338 6.706591 43 H 6.619899 5.167464 4.629964 5.200446 5.930450 44 H 11.464900 6.865112 4.777786 5.186223 7.124160 45 H 4.587563 6.826796 5.993613 7.001228 6.635655 46 H 4.601497 5.589850 4.455270 5.929038 3.817715 47 H 2.673790 8.951762 7.780624 9.068258 8.134844 48 H 2.673132 8.066149 6.689143 8.290279 6.069965 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960498 4.799587 0.000000 39 H 3.088035 4.628121 2.393979 0.000000 40 H 4.983760 6.205703 5.989700 4.955669 0.000000 41 H 4.457548 6.227713 4.728974 2.502537 4.297242 42 H 6.207370 6.992189 4.582397 5.347803 4.209582 43 H 6.843340 5.656718 6.599133 8.271685 9.361409 44 H 7.147115 8.296639 3.769570 4.604004 6.602416 45 H 7.949976 6.661691 7.480013 9.249016 11.194639 46 H 5.529118 4.944714 4.338160 5.922144 9.465297 47 H 9.687190 8.461131 8.854995 10.690901 13.299178 48 H 7.836230 7.198941 6.441423 8.002401 11.899760 41 42 43 44 45 41 H 0.000000 42 H 6.129737 0.000000 43 H 10.430334 7.506882 0.000000 44 H 5.508109 4.168238 9.338754 0.000000 45 H 11.601073 9.305368 2.268914 10.391004 0.000000 46 H 8.400479 8.012599 4.772807 7.647536 4.294946 47 H 13.148247 11.264293 4.704701 11.663072 2.461867 48 H 10.447026 10.245125 6.322056 9.320936 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875559349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3358 2948. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000604 -0.000003105 -0.000001930 2 9 0.000000386 -0.000002418 -0.000000325 3 9 -0.000000215 0.000001261 0.000000224 4 8 -0.000000284 0.000001384 0.000000639 5 7 0.000000050 -0.000001086 0.000002994 6 7 0.000000150 -0.000000229 -0.000001460 7 7 -0.000000279 0.000000195 0.000003893 8 7 -0.000000188 -0.000001248 0.000005082 9 7 -0.000000366 0.000002755 -0.000000603 10 6 -0.000000006 -0.000000015 0.000000209 11 6 0.000000159 -0.000000452 -0.000001640 12 6 0.000000083 -0.000001362 0.000001399 13 6 -0.000000085 0.000000353 0.000000184 14 6 0.000000002 0.000001045 -0.000002790 15 6 0.000000249 -0.000001136 -0.000001626 16 6 0.000000133 -0.000000907 -0.000000074 17 6 -0.000000332 0.000001933 0.000000469 18 6 0.000000275 -0.000001071 -0.000001520 19 6 0.000000111 -0.000000616 -0.000000078 20 6 -0.000000399 0.000002256 0.000000495 21 6 0.000000112 -0.000002074 0.000003708 22 6 0.000000584 -0.000002821 -0.000001801 23 6 -0.000000149 0.000000980 0.000000224 24 6 0.000000121 -0.000000310 -0.000001348 25 6 -0.000000285 0.000000134 0.000005085 26 6 0.000000260 -0.000001133 -0.000001686 27 6 -0.000000169 0.000001324 -0.000000818 28 6 0.000000153 -0.000000373 -0.000001469 29 6 -0.000000309 0.000002114 -0.000000624 30 6 -0.000000085 0.000001296 -0.000000983 31 6 -0.000000341 0.000002088 -0.000000720 32 1 0.000000351 -0.000001445 -0.000002031 33 1 0.000000096 -0.000001404 0.000001573 34 1 0.000000351 -0.000002585 0.000000935 35 1 -0.000000160 0.000002013 -0.000002409 36 1 -0.000000050 0.000001487 -0.000002787 37 1 0.000000154 0.000000677 -0.000004053 38 1 -0.000000324 0.000001561 0.000001808 39 1 -0.000000489 0.000002905 0.000000672 40 1 0.000000276 -0.000001615 -0.000000260 41 1 -0.000000585 0.000003483 0.000000694 42 1 0.000000279 -0.000003135 0.000003243 43 1 0.000000703 -0.000003733 -0.000001889 44 1 -0.000000547 0.000001043 0.000006047 45 1 0.000000509 -0.000002373 -0.000002130 46 1 -0.000000251 0.000001962 -0.000000558 47 1 0.000000266 -0.000000980 -0.000001754 48 1 -0.000000516 0.000003378 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 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 45 DE= -7.19D-11 DEPred=-1.58D-11 R= 4.54D+00 Trust test= 4.54D+00 RLast= 3.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00115 0.00271 0.00385 0.00492 0.00534 Eigenvalues --- 0.00826 0.00935 0.01269 0.01464 0.01509 Eigenvalues --- 0.01585 0.01819 0.01924 0.02090 0.02108 Eigenvalues --- 0.02147 0.02154 0.02184 0.02186 0.02197 Eigenvalues --- 0.02201 0.02208 0.02213 0.02236 0.02243 Eigenvalues --- 0.02268 0.02273 0.02283 0.02324 0.02392 Eigenvalues --- 0.02480 0.02509 0.02510 0.02805 0.04046 Eigenvalues --- 0.04876 0.05138 0.05267 0.05641 0.05647 Eigenvalues --- 0.05720 0.05831 0.06705 0.06887 0.07070 Eigenvalues --- 0.07761 0.08421 0.08458 0.09237 0.12506 Eigenvalues --- 0.14372 0.14937 0.15902 0.15941 0.15964 Eigenvalues --- 0.15999 0.16000 0.16004 0.16005 0.16007 Eigenvalues --- 0.16017 0.16085 0.16119 0.16307 0.17266 Eigenvalues --- 0.17441 0.19412 0.20378 0.21138 0.22032 Eigenvalues --- 0.22498 0.22736 0.23417 0.23919 0.24083 Eigenvalues --- 0.24342 0.24496 0.24882 0.24982 0.24998 Eigenvalues --- 0.25313 0.25519 0.25979 0.26979 0.27525 Eigenvalues --- 0.28307 0.29285 0.29618 0.30690 0.31486 Eigenvalues --- 0.32682 0.33629 0.33904 0.34096 0.34543 Eigenvalues --- 0.34563 0.34611 0.34676 0.34993 0.35152 Eigenvalues --- 0.35467 0.35490 0.35529 0.35563 0.35631 Eigenvalues --- 0.35681 0.35740 0.35942 0.36086 0.36340 Eigenvalues --- 0.37138 0.39704 0.40544 0.42111 0.42468 Eigenvalues --- 0.43038 0.43392 0.44408 0.45914 0.46120 Eigenvalues --- 0.46731 0.46852 0.47274 0.47527 0.47689 Eigenvalues --- 0.48031 0.49227 0.49481 0.50690 0.52591 Eigenvalues --- 0.53096 0.53340 0.54855 0.56844 0.60672 Eigenvalues --- 0.63772 0.66453 1.29445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.69499491D-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= 1.15444314D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87612 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 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-3.13327 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.737249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554417 2.612620 2 9 0 -3.554103 -0.918743 1.742610 3 9 0 -6.940546 -0.985280 -1.485640 4 8 0 -0.784113 0.303301 -1.225332 5 7 0 -2.199462 2.004271 0.782234 6 7 0 1.568148 -1.038736 0.239121 7 7 0 -1.991279 2.741562 -0.328090 8 7 0 -3.824348 3.467289 0.764404 9 7 0 8.693690 0.786813 -1.728494 10 6 0 -1.506138 -0.181088 -0.119023 11 6 0 -0.868132 -1.540063 0.288637 12 6 0 -1.384156 0.833183 1.043647 13 6 0 -2.976524 -0.398002 -0.489639 14 6 0 -0.782425 -2.491881 -0.907140 15 6 0 0.497501 -1.352354 0.898681 16 6 0 -3.934369 -0.761364 0.455055 17 6 0 -3.421657 -0.240915 -1.802848 18 6 0 2.667398 -0.934174 1.067761 19 6 0 -5.270292 -0.964681 0.156696 20 6 0 -4.753943 -0.436106 -2.156024 21 6 0 -3.301363 2.439528 1.411855 22 6 0 2.413736 -1.176040 2.390432 23 6 0 -5.653380 -0.794678 -1.165165 24 6 0 3.971996 -0.574263 0.481013 25 6 0 -2.989388 3.607823 -0.294035 26 6 0 5.156444 -0.667323 1.223902 27 6 0 4.031433 -0.129769 -0.846018 28 6 0 6.373271 -0.316118 0.661457 29 6 0 5.243942 0.222433 -1.419608 30 6 0 6.418296 0.131048 -0.664586 31 6 0 7.678711 0.494301 -1.254003 32 1 0 -1.521196 -1.971803 1.054356 33 1 0 -0.339199 1.142131 1.125801 34 1 0 -1.713612 0.407252 1.991251 35 1 0 -0.121854 -2.073031 -1.666949 36 1 0 -1.771677 -2.650001 -1.342616 37 1 0 -0.383980 -3.456959 -0.587157 38 1 0 -1.023636 1.239215 -1.344010 39 1 0 -2.696365 0.033115 -2.559918 40 1 0 -5.980225 -1.242329 0.925503 41 1 0 -5.096636 -0.315159 -3.176437 42 1 0 -3.668938 1.986825 2.322294 43 1 0 3.092687 -1.145376 3.229623 44 1 0 -3.111376 4.364558 -1.055533 45 1 0 5.134150 -1.028163 2.246432 46 1 0 3.113982 -0.062399 -1.418644 47 1 0 7.288009 -0.391283 1.238435 48 1 0 5.287282 0.568663 -2.446133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533276 4.239683 6.295226 0.000000 5 N 4.974416 3.361753 6.046367 2.987780 0.000000 6 N 2.561299 5.339694 8.681908 3.078769 4.873371 7 N 5.886133 4.486430 6.302739 2.864858 1.348984 8 N 7.043155 4.501910 5.882071 4.817977 2.186549 9 N 9.345891 12.843906 15.736220 9.503458 11.244853 10 C 3.802857 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569217 2.875146 6.370053 2.406053 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953726 4.144652 6.366079 2.813235 5.007730 15 C 1.744948 4.161218 7.819481 2.982476 4.307447 16 C 5.222684 1.351728 3.585183 3.725765 3.281110 17 C 6.218366 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258014 9.941583 4.324644 5.692302 19 C 6.533479 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595016 21 C 5.818026 3.383970 5.776543 4.225490 1.341662 22 C 1.715563 6.008409 10.127335 5.048607 5.829431 23 C 7.477916 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638878 11.095956 5.128577 6.695256 25 C 7.008536 4.995660 6.174801 4.080492 2.086557 26 C 4.699586 8.729600 12.400802 6.498545 7.838484 27 C 4.972451 8.053809 11.023853 4.849837 6.784495 28 C 6.074762 10.004240 13.502427 7.427773 8.882035 29 C 6.290035 9.418466 12.244374 6.031727 7.964127 30 C 6.756561 10.312391 13.430524 7.226258 8.936889 31 C 8.190392 11.711213 14.695765 8.465028 10.198263 32 H 2.790080 2.390678 6.065819 3.303992 4.042679 33 H 3.267995 3.868238 7.411025 2.535628 2.078918 34 H 3.213948 2.281993 6.430300 3.349803 2.061125 35 H 4.399200 4.973712 6.907288 2.506105 5.190312 36 H 4.819698 3.961429 5.432215 3.116253 5.134222 37 H 3.893078 4.681885 7.064350 3.834962 5.915762 38 H 5.159815 4.537320 6.322837 0.973340 2.547311 39 H 6.417863 4.489265 4.494917 2.347515 3.911822 40 H 6.950554 2.580395 2.608045 5.832207 4.985490 41 H 8.324263 5.190448 2.589954 4.773590 5.426274 42 H 5.674329 2.965054 5.834140 4.872588 2.128720 43 H 2.451873 6.814865 11.087160 6.080697 6.626977 44 H 7.964943 5.994905 6.593050 4.683887 3.127289 45 H 4.425598 8.703537 12.638373 6.989405 8.069782 46 H 4.903151 7.429012 10.097016 3.919981 6.111274 47 H 6.776311 10.866638 14.499145 8.468280 9.795862 48 H 7.116031 9.895860 12.363538 6.198598 8.278566 6 7 8 9 10 6 N 0.000000 7 N 5.223208 0.000000 8 N 7.046929 2.253966 0.000000 9 N 7.614295 10.952203 13.042269 0.000000 10 C 3.211707 2.970010 4.411938 10.371293 0.000000 11 C 2.487818 4.469242 5.834308 10.045476 1.555651 12 C 3.587121 2.427380 3.601532 10.452267 1.547717 13 C 4.647115 3.294491 4.151133 11.795442 1.531810 14 C 2.991778 5.402366 6.896308 10.060875 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513734 4.081594 4.241381 12.908626 2.561756 17 C 5.450165 3.621611 4.528103 12.159087 2.551089 18 C 1.380554 6.096123 7.849056 6.862727 4.403862 19 C 6.839337 4.972241 4.701321 14.199101 3.854723 20 C 6.787393 4.590341 4.962816 13.509890 3.842218 21 C 6.098013 2.198852 1.322498 12.508979 3.526195 22 C 2.315602 6.491696 7.944694 7.762484 4.759486 23 C 7.360846 5.159135 5.023242 14.444960 4.320940 24 C 2.460230 6.870953 8.786207 5.387842 5.524906 25 C 6.530383 1.322039 1.355434 12.104135 4.072653 26 C 3.739467 8.069642 9.897514 4.831486 6.813947 27 C 2.841042 6.692224 8.788947 4.832756 5.585324 28 C 4.877474 8.960710 10.877326 3.508941 7.919121 29 C 4.225328 7.738595 9.875874 3.509230 6.886068 30 C 5.070406 8.811865 10.866659 2.596025 7.949322 31 C 6.474458 9.970768 12.051266 1.157967 9.279320 32 H 3.328553 4.934364 5.913739 10.940663 2.140959 33 H 3.029910 2.720542 4.205144 9.479785 2.159223 34 H 3.991340 3.302339 3.914612 11.058594 2.200556 35 H 2.749358 5.335504 7.093313 9.268026 2.809228 36 H 4.031438 5.490578 6.787801 11.022000 2.768252 37 H 3.215795 6.408760 7.849081 10.085452 3.494241 38 H 3.796407 2.055596 4.153759 9.735446 1.936663 39 H 5.212442 3.579650 4.910908 11.445203 2.724058 40 H 7.582249 5.775342 5.182110 15.049415 4.715371 41 H 7.523892 5.205754 5.608553 13.909852 4.717778 42 H 6.396929 3.226252 2.154750 13.064589 3.916323 43 H 3.358377 7.322044 8.671757 7.725769 5.769963 44 H 7.264273 2.101882 2.150719 12.353653 4.910880 45 H 4.092161 8.462312 10.132136 5.636000 7.099742 46 H 2.468000 5.925808 8.084851 5.652460 4.800897 47 H 5.842486 9.918363 11.772756 3.488052 8.900781 48 H 4.860687 7.885750 10.086198 3.488010 7.219981 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887598 3.860969 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845129 4.493056 17 C 3.547194 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420319 5.879357 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858501 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431147 6.003464 5.391946 22 C 3.914168 4.502753 6.160767 4.777118 2.434822 23 C 5.056456 5.074944 2.789130 5.164618 6.511821 24 C 4.939293 5.566491 7.018202 5.311191 3.584966 25 C 5.598210 3.473441 4.010618 6.515594 6.179347 26 C 6.158889 6.712932 8.315885 6.568145 4.720253 27 C 5.223227 5.816074 7.022138 5.362512 4.126423 28 C 7.353567 7.851410 9.420743 7.641886 5.971158 29 C 6.586496 7.097346 8.296135 6.629270 5.512089 30 C 7.536131 8.018061 9.411331 7.667396 6.300801 31 C 8.920028 9.355725 10.719818 8.979333 7.721008 32 H 1.095088 2.808351 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640854 34 H 2.721354 1.089914 2.897964 4.203897 3.029678 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764322 3.749634 39 H 3.732505 3.917612 2.133168 3.573577 4.907364 40 H 5.160208 5.044359 3.426038 5.651290 6.478716 41 H 5.602444 5.736751 3.423540 5.338562 6.998339 42 H 4.941580 2.861129 3.751507 6.230570 5.525940 43 H 4.949067 5.360533 7.157290 5.826008 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037474 45 H 6.334223 6.884737 8.582903 6.862459 4.839425 46 H 4.577721 5.205592 6.170085 4.620174 3.725581 47 H 8.291227 8.760349 10.408984 8.610918 6.866592 48 H 7.057960 7.533699 8.547093 6.969704 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767392 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400275 4.187309 6.864865 4.128043 4.807184 22 C 6.649517 7.246369 1.368321 8.004906 8.520175 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908621 7.745531 1.475053 9.256214 9.116746 25 C 4.532540 4.156459 7.381291 5.129665 4.788947 26 C 9.123753 9.106419 2.508175 10.485427 10.473449 27 C 8.096031 7.515080 2.483990 9.392795 8.887788 28 C 10.319317 10.100449 3.778964 11.672531 11.479002 29 C 9.419322 8.686436 3.763419 10.697808 10.046576 30 C 10.451204 9.912551 4.266726 11.768526 11.285609 31 C 11.805135 11.138220 5.704768 13.107074 12.500007 32 H 2.765453 3.843349 4.315226 3.984445 4.807864 33 H 4.122917 4.471169 3.654317 5.449174 5.722864 34 H 2.942333 4.211024 4.673918 4.230575 5.211022 35 H 4.556165 3.776746 4.068852 5.573197 4.937100 36 H 3.387597 2.956002 5.334732 4.162757 3.802220 37 H 4.577959 4.587846 4.291166 5.535415 5.539267 38 H 3.963751 2.855140 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333103 4.694759 7.089094 3.995690 5.206070 43 H 7.564735 8.281334 2.213397 8.911507 9.543472 44 H 5.406873 4.676017 8.122757 5.876326 5.191867 45 H 9.247608 9.498329 2.735500 10.612419 10.840043 46 H 7.326565 6.549356 2.672384 8.578570 7.911234 47 H 11.255773 11.134135 4.655524 12.617840 12.511314 48 H 9.758315 8.770111 4.633547 10.981267 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757426 8.824175 0.000000 24 C 7.927871 2.536965 9.767617 0.000000 25 C 2.091005 7.699705 5.218978 8.157905 0.000000 26 C 9.012344 3.023580 11.071412 1.401236 9.323926 27 C 8.091302 3.766462 9.712856 1.400757 7.972842 28 C 10.087379 4.405308 12.173985 2.421843 10.196552 29 C 9.271188 4.947949 10.947643 2.421762 8.973043 30 C 10.203551 5.203664 12.117463 2.791818 10.036423 31 C 11.465284 6.617546 13.394552 4.229876 11.154546 32 H 4.770391 4.231079 4.835994 5.697104 5.925029 33 H 3.246457 3.814689 6.102482 4.684886 3.888326 34 H 2.643254 4.438599 5.189351 5.964087 4.134463 35 H 6.320719 4.867869 5.699452 4.860006 6.509972 36 H 5.985846 5.798783 4.305965 6.373703 6.460859 37 H 6.875735 4.679299 5.931983 5.331552 7.535597 38 H 3.771417 5.620946 5.059965 5.619230 3.252220 39 H 4.683143 7.216727 3.372613 7.354128 4.242478 40 H 4.579183 8.521091 2.162894 9.984517 5.827208 41 H 5.644797 9.388122 2.141289 9.781828 5.304575 42 H 1.081180 6.856185 4.882329 8.266399 3.151920 43 H 7.552462 1.079888 9.794429 2.941804 8.485323 44 H 3.135258 8.549840 5.752523 8.770809 1.080467 45 H 9.158562 2.728233 11.316550 2.161789 9.692172 46 H 7.444999 4.029839 8.801541 2.146367 7.210160 47 H 10.962589 5.069663 13.168887 3.406335 11.134012 48 H 9.599428 5.890129 11.099445 3.406529 9.075863 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151114 8.075783 7.530091 8.391202 33 H 5.786695 4.960668 6.884719 6.204548 7.063392 34 H 6.995800 6.429933 8.227351 7.750850 8.559071 35 H 6.180087 4.658324 7.120033 5.841413 6.973970 36 H 7.649634 6.346201 8.706520 7.581274 8.675806 37 H 6.462067 5.534715 7.555419 6.775279 7.690952 38 H 6.958624 5.260782 7.820179 6.349968 7.554601 39 H 8.744971 6.944584 9.631071 8.024003 9.310151 40 H 11.155496 10.227872 12.390983 11.559715 12.575288 41 H 11.163004 9.422678 12.094966 10.502524 11.794157 42 H 9.281074 8.591501 10.435895 9.826207 10.682586 43 H 2.917284 4.303900 4.247985 5.302278 5.277670 44 H 9.943466 8.441718 10.715192 9.332797 10.435042 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388685 3.331487 0.000000 34 H 9.937555 2.564118 1.782712 0.000000 35 H 8.222563 3.061683 4.264265 4.697651 0.000000 36 H 9.960136 2.503631 4.746087 4.523808 1.777639 37 H 9.003561 2.488678 4.907939 4.832002 1.774801 38 H 8.734634 4.038609 2.564732 3.506023 3.447966 39 H 10.467106 4.296940 4.513389 4.671073 3.444031 40 H 13.940325 4.520141 6.127557 4.696906 6.459983 41 H 12.944515 5.781682 6.577702 6.218660 5.487907 42 H 11.991108 4.678803 3.637618 2.535338 6.706586 43 H 6.619899 5.167464 4.629967 5.200455 5.930450 44 H 11.464915 6.865113 4.777785 5.186223 7.124158 45 H 4.587563 6.826795 5.993624 7.001241 6.635652 46 H 4.601497 5.589850 4.455283 5.929049 3.817713 47 H 2.673790 8.951761 7.780639 9.068274 8.134839 48 H 2.673132 8.066149 6.689160 8.290293 6.069961 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799588 0.000000 39 H 3.088039 4.628124 2.393978 0.000000 40 H 4.983752 6.205698 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502537 4.297242 42 H 6.207360 6.992185 4.582394 5.347792 4.209574 43 H 6.843340 5.656716 6.599130 8.271684 9.361416 44 H 7.147115 8.296638 3.769569 4.603999 6.602423 45 H 7.949973 6.661684 7.480013 9.249015 11.194644 46 H 5.529116 4.944709 4.338162 5.922141 9.465298 47 H 9.687185 8.461121 8.854998 10.690899 13.299182 48 H 7.836227 7.198933 6.441428 8.002398 11.899762 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.430335 7.506897 0.000000 44 H 5.508107 4.168238 9.338755 0.000000 45 H 11.601072 9.305389 2.268915 10.391011 0.000000 46 H 8.400475 8.012611 4.772806 7.647541 4.294946 47 H 13.148245 11.264318 4.704702 11.663085 2.461867 48 H 10.447021 10.245143 6.322055 9.320947 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872597928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000627 -0.000003196 -0.000001893 2 9 0.000000410 -0.000002409 -0.000000325 3 9 -0.000000222 0.000001285 0.000000234 4 8 -0.000000301 0.000001439 0.000000634 5 7 -0.000000031 -0.000001094 0.000002890 6 7 0.000000153 -0.000000195 -0.000001478 7 7 -0.000000366 0.000000051 0.000003924 8 7 -0.000000133 -0.000001065 0.000005213 9 7 -0.000000353 0.000002815 -0.000000584 10 6 0.000000002 0.000000002 0.000000239 11 6 0.000000148 -0.000000414 -0.000001622 12 6 0.000000058 -0.000001360 0.000001384 13 6 -0.000000096 0.000000334 0.000000229 14 6 0.000000004 0.000001041 -0.000002810 15 6 0.000000223 -0.000001102 -0.000001641 16 6 0.000000156 -0.000000864 -0.000000107 17 6 -0.000000325 0.000001905 0.000000466 18 6 0.000000351 -0.000001150 -0.000001492 19 6 0.000000077 -0.000000588 -0.000000105 20 6 -0.000000367 0.000002254 0.000000476 21 6 0.000000258 -0.000002135 0.000003738 22 6 0.000000540 -0.000002739 -0.000001850 23 6 -0.000000155 0.000000964 0.000000273 24 6 0.000000095 -0.000000322 -0.000001374 25 6 -0.000000302 0.000000072 0.000004963 26 6 0.000000231 -0.000001140 -0.000001703 27 6 -0.000000155 0.000001290 -0.000000781 28 6 0.000000162 -0.000000313 -0.000001500 29 6 -0.000000295 0.000002103 -0.000000609 30 6 -0.000000053 0.000001321 -0.000000972 31 6 -0.000000406 0.000002022 -0.000000713 32 1 0.000000357 -0.000001452 -0.000002028 33 1 0.000000105 -0.000001425 0.000001571 34 1 0.000000365 -0.000002590 0.000000913 35 1 -0.000000161 0.000002003 -0.000002403 36 1 -0.000000051 0.000001484 -0.000002784 37 1 0.000000158 0.000000670 -0.000004052 38 1 -0.000000324 0.000001536 0.000001821 39 1 -0.000000491 0.000002880 0.000000658 40 1 0.000000276 -0.000001594 -0.000000260 41 1 -0.000000586 0.000003473 0.000000689 42 1 0.000000288 -0.000003106 0.000003265 43 1 0.000000688 -0.000003721 -0.000001885 44 1 -0.000000561 0.000001051 0.000006040 45 1 0.000000511 -0.000002365 -0.000002127 46 1 -0.000000254 0.000001937 -0.000000570 47 1 0.000000258 -0.000000962 -0.000001748 48 1 -0.000000515 0.000003371 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001653 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 0.000000069 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 46 DE= 4.23D-11 DEPred=-1.74D-12 R=-2.43D+01 Trust test=-2.43D+01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00096 0.00267 0.00411 0.00508 0.00590 Eigenvalues --- 0.00841 0.00934 0.01272 0.01464 0.01509 Eigenvalues --- 0.01581 0.01828 0.01939 0.02094 0.02107 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02197 Eigenvalues --- 0.02201 0.02207 0.02212 0.02237 0.02244 Eigenvalues --- 0.02268 0.02273 0.02283 0.02328 0.02394 Eigenvalues --- 0.02491 0.02508 0.02530 0.02805 0.04044 Eigenvalues --- 0.04876 0.05143 0.05274 0.05641 0.05650 Eigenvalues --- 0.05719 0.05829 0.06779 0.06901 0.07019 Eigenvalues --- 0.07774 0.08430 0.08448 0.09231 0.12507 Eigenvalues --- 0.14422 0.14947 0.15912 0.15935 0.15973 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16017 0.16083 0.16120 0.16312 0.17287 Eigenvalues --- 0.17541 0.19413 0.20394 0.21075 0.22028 Eigenvalues --- 0.22501 0.22738 0.23423 0.23945 0.24095 Eigenvalues --- 0.24333 0.24539 0.24885 0.24997 0.25046 Eigenvalues --- 0.25310 0.25517 0.25979 0.27010 0.27541 Eigenvalues --- 0.28326 0.29251 0.29587 0.30692 0.31479 Eigenvalues --- 0.32706 0.33662 0.33911 0.34100 0.34541 Eigenvalues --- 0.34564 0.34601 0.34668 0.34998 0.35156 Eigenvalues --- 0.35464 0.35488 0.35528 0.35570 0.35631 Eigenvalues --- 0.35683 0.35744 0.35942 0.36085 0.36345 Eigenvalues --- 0.37164 0.39660 0.40542 0.42104 0.42468 Eigenvalues --- 0.43025 0.43388 0.44416 0.45915 0.46149 Eigenvalues --- 0.46731 0.46851 0.47280 0.47537 0.47688 Eigenvalues --- 0.48016 0.49262 0.49506 0.50626 0.52560 Eigenvalues --- 0.53086 0.53304 0.54877 0.56818 0.60652 Eigenvalues --- 0.63767 0.66427 1.29416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.09115071D-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= 9.62877917D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00625 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00001 0.00001 -3.13742 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D6 -0.81805 -0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30440 D8 3.02888 0.00000 0.00000 0.00000 0.00000 3.02888 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00001 0.00001 -1.02036 D11 1.05647 0.00000 0.00000 0.00001 0.00001 1.05647 D12 3.12623 0.00000 0.00000 0.00001 0.00001 3.12624 D13 1.96553 0.00000 0.00000 0.00001 0.00001 1.96554 D14 -2.24082 0.00000 0.00000 0.00001 0.00001 -2.24080 D15 -0.17105 0.00000 0.00000 0.00001 0.00001 -0.17104 D16 -0.02011 -0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 -0.00000 -0.00000 -3.01893 D19 0.12948 0.00000 0.00000 -0.00000 -0.00000 0.12948 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00001 -0.00001 3.13942 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D30 -0.92497 0.00000 0.00000 0.00002 0.00002 -0.92495 D31 1.22747 0.00000 0.00000 0.00002 0.00002 1.22749 D32 -3.00604 0.00000 0.00000 0.00002 0.00002 -3.00602 D33 -2.99102 0.00000 0.00000 0.00002 0.00002 -2.99100 D34 -0.83857 0.00000 0.00000 0.00002 0.00002 -0.83855 D35 1.21110 0.00000 0.00000 0.00002 0.00002 1.21112 D36 1.16896 0.00000 0.00000 0.00002 0.00002 1.16898 D37 -2.96178 0.00000 0.00000 0.00002 0.00002 -2.96176 D38 -0.91211 0.00000 0.00000 0.00002 0.00002 -0.91209 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00001 0.00001 -2.90026 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00001 0.00001 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00001 0.00001 -2.91228 D47 1.25990 0.00000 0.00000 0.00001 0.00001 1.25990 D48 -3.04127 0.00000 0.00000 0.00001 0.00001 -3.04126 D49 0.10202 0.00000 0.00000 0.00001 0.00001 0.10203 D50 1.18382 0.00000 0.00000 0.00001 0.00001 1.18383 D51 -1.95608 0.00000 0.00000 0.00001 0.00001 -1.95607 D52 -0.93495 0.00000 0.00000 0.00001 0.00001 -0.93494 D53 2.20834 0.00000 0.00000 0.00001 0.00001 2.20834 D54 1.10698 -0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 -0.00000 0.00000 0.00001 0.00001 -0.99397 D56 -3.08675 -0.00000 0.00000 0.00001 0.00001 -3.08674 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06128 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02818 D60 -3.12773 0.00000 0.00000 0.00001 0.00001 -3.12773 D61 1.05450 0.00000 0.00000 0.00001 0.00001 1.05450 D62 -1.03827 0.00000 0.00000 0.00001 0.00001 -1.03827 D63 1.86206 -0.00000 0.00000 0.00001 0.00001 1.86206 D64 -1.28187 0.00000 0.00000 0.00001 0.00001 -1.28186 D65 -2.25745 -0.00000 0.00000 0.00001 0.00001 -2.25745 D66 0.88181 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D88 0.00708 -0.00000 0.00000 -0.00001 -0.00001 0.00708 D89 -2.95575 -0.00000 0.00000 -0.00008 -0.00008 -2.95583 D90 0.18595 -0.00000 0.00000 -0.00007 -0.00007 0.18588 D91 0.19429 -0.00000 0.00000 -0.00008 -0.00008 0.19422 D92 -2.94719 0.00000 0.00000 -0.00007 -0.00007 -2.94726 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02161 0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12404 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.326368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755223 -1.554479 2.612594 2 9 0 -3.554088 -0.918722 1.742618 3 9 0 -6.940571 -0.985230 -1.485592 4 8 0 -0.784121 0.303276 -1.225362 5 7 0 -2.199424 2.004260 0.782226 6 7 0 1.568141 -1.038761 0.239106 7 7 0 -1.991262 2.741543 -0.328107 8 7 0 -3.824291 3.467301 0.764433 9 7 0 8.693674 0.786896 -1.728447 10 6 0 -1.506136 -0.181105 -0.119044 11 6 0 -0.868139 -1.540087 0.288607 12 6 0 -1.384125 0.833164 1.043625 13 6 0 -2.976529 -0.398002 -0.489641 14 6 0 -0.782435 -2.491896 -0.907178 15 6 0 0.497494 -1.352393 0.898658 16 6 0 -3.934368 -0.761345 0.455066 17 6 0 -3.421674 -0.240918 -1.802846 18 6 0 2.667388 -0.934202 1.067752 19 6 0 -5.270296 -0.964645 0.156724 20 6 0 -4.753967 -0.436093 -2.156006 21 6 0 -3.301302 2.439535 1.411875 22 6 0 2.413721 -1.176090 2.390418 23 6 0 -5.653398 -0.794645 -1.165133 24 6 0 3.971985 -0.574271 0.481015 25 6 0 -2.989358 3.607817 -0.294030 26 6 0 5.156420 -0.667245 1.223936 27 6 0 4.031435 -0.129841 -0.846037 28 6 0 6.373246 -0.316019 0.661502 29 6 0 5.243944 0.222382 -1.419616 30 6 0 6.418283 0.131083 -0.664563 31 6 0 7.678697 0.494362 -1.253967 32 1 0 -1.521208 -1.971830 1.054320 33 1 0 -0.339163 1.142103 1.125759 34 1 0 -1.713568 0.407238 1.991235 35 1 0 -0.121856 -2.073045 -1.666979 36 1 0 -1.771686 -2.650002 -1.342661 37 1 0 -0.384001 -3.456981 -0.587201 38 1 0 -1.023637 1.239192 -1.344039 39 1 0 -2.696387 0.033097 -2.559926 40 1 0 -5.980225 -1.242278 0.925541 41 1 0 -5.096671 -0.315148 -3.176416 42 1 0 -3.668858 1.986844 2.322327 43 1 0 3.092668 -1.145439 3.229613 44 1 0 -3.111356 4.364550 -1.055529 45 1 0 5.134117 -1.028028 2.246486 46 1 0 3.113995 -0.062535 -1.418687 47 1 0 7.287973 -0.391115 1.238506 48 1 0 5.287293 0.568563 -2.446157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441982 0.000000 3 F 8.737529 4.679105 0.000000 4 O 4.533292 4.239682 6.295224 0.000000 5 N 4.974416 3.361740 6.046365 2.987782 0.000000 6 N 2.561299 5.339681 8.681914 3.078776 4.873346 7 N 5.886145 4.486409 6.302719 2.864856 1.348984 8 N 7.043148 4.501895 5.882078 4.817984 2.186550 9 N 9.345892 12.843874 15.736233 9.503451 11.244778 10 C 3.802860 2.864258 5.661020 1.407079 2.463485 11 C 2.834859 3.116820 6.350596 2.386870 3.818165 12 C 3.569218 2.875141 6.370053 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416553 2.827084 14 C 3.953724 4.144678 6.366101 2.813225 5.007731 15 C 1.744947 4.161208 7.819479 2.982488 4.307440 16 C 5.222667 1.351728 3.585182 3.725764 3.281104 17 C 6.218362 3.612100 3.610718 2.754328 3.635564 18 C 2.535283 6.257991 9.941581 4.324654 5.692270 19 C 6.533459 2.337208 2.342529 4.862464 4.316933 20 C 7.371669 4.107543 2.352072 4.143965 4.595022 21 C 5.818013 3.383960 5.776557 4.225497 1.341662 22 C 1.715563 6.008380 10.127322 5.048622 5.829409 23 C 7.477900 3.588525 1.340086 4.991886 4.853455 24 C 3.981457 7.638852 11.095959 5.128582 6.695210 25 C 7.008542 4.995639 6.174786 4.080495 2.086557 26 C 4.699585 8.729561 12.400800 6.498538 7.838398 27 C 4.972454 8.053796 11.023867 4.849851 6.784485 28 C 6.074762 10.004200 13.502428 7.427764 8.881944 29 C 6.290038 9.418450 12.244389 6.031736 7.964102 30 C 6.756562 10.312361 13.430533 7.226255 8.936826 31 C 8.190393 11.711182 14.695776 8.465023 10.198193 32 H 2.790078 2.390688 6.065808 3.303991 4.042685 33 H 3.268014 3.868237 7.411024 2.535623 2.078918 34 H 3.213930 2.281994 6.430307 3.349802 2.061126 35 H 4.399196 4.973734 6.907323 2.506098 5.190310 36 H 4.819697 3.961468 5.432243 3.116231 5.134225 37 H 3.893075 4.681908 7.064365 3.834955 5.915763 38 H 5.159834 4.537315 6.322832 0.973340 2.547314 39 H 6.417864 4.489265 4.494917 2.347514 3.911834 40 H 6.950531 2.580396 2.608045 5.832206 4.985480 41 H 8.324256 5.190448 2.589954 4.773589 5.426282 42 H 5.674303 2.965055 5.834173 4.872597 2.128720 43 H 2.451872 6.814831 11.087141 6.080713 6.626956 44 H 7.964953 5.994881 6.593025 4.683889 3.127289 45 H 4.425596 8.703490 12.638367 6.989394 8.069675 46 H 4.903156 7.429013 10.097036 3.920012 6.111308 47 H 6.776309 10.866591 14.499143 8.468265 9.795750 48 H 7.116034 9.895851 12.363559 6.198611 8.278563 6 7 8 9 10 6 N 0.000000 7 N 5.223196 0.000000 8 N 7.046906 2.253966 0.000000 9 N 7.614296 10.952144 13.042181 0.000000 10 C 3.211701 2.970005 4.411943 10.371274 0.000000 11 C 2.487818 4.469239 5.834311 10.045478 1.555651 12 C 3.587092 2.427379 3.601532 10.452204 1.547717 13 C 4.647114 3.294478 4.151141 11.795434 1.531810 14 C 2.991785 5.402358 6.896318 10.060895 2.546498 15 C 1.296017 4.945621 6.474974 8.868800 2.534198 16 C 5.513729 4.081574 4.241377 12.908611 2.561756 17 C 5.450172 3.621603 4.528124 12.159096 2.551089 18 C 1.380554 6.096108 7.849021 6.862728 4.403855 19 C 6.839335 4.972219 4.701317 14.199093 3.854723 20 C 6.787401 4.590329 4.962836 13.509906 3.842218 21 C 6.097984 2.198852 1.322498 12.508888 3.526201 22 C 2.315601 6.491695 7.944665 7.762485 4.759482 23 C 7.360850 5.159116 5.023250 14.444967 4.320940 24 C 2.460231 6.870925 8.786157 5.387843 5.524894 25 C 6.530369 1.322040 1.355434 12.104065 4.072653 26 C 3.739474 8.069574 9.897413 4.831486 6.813926 27 C 2.841036 6.692232 8.788941 4.832755 5.585324 28 C 4.877479 8.960636 10.877218 3.508941 7.919098 29 C 4.225324 7.738589 9.875852 3.509230 6.886063 30 C 5.070407 8.811819 10.866587 2.596025 7.949306 31 C 6.474459 9.970714 12.051184 1.157967 9.279302 32 H 3.328554 4.934363 5.913744 10.940667 2.140959 33 H 3.029873 2.720545 4.205142 9.479706 2.159222 34 H 3.991301 3.302339 3.914612 11.058520 2.200558 35 H 2.749362 5.335496 7.093323 9.268042 2.809230 36 H 4.031443 5.490564 6.787815 11.022017 2.768250 37 H 3.215810 6.408753 7.849089 10.085491 3.494241 38 H 3.796410 2.055595 4.153767 9.735424 1.936663 39 H 5.212452 3.579651 4.910936 11.445220 2.724057 40 H 7.582245 5.775318 5.182098 15.049403 4.715371 41 H 7.523903 5.205745 5.608579 13.909879 4.717778 42 H 6.396894 3.226252 2.154750 13.064488 3.916333 43 H 3.358377 7.322045 8.671724 7.725772 5.769960 44 H 7.264265 2.101882 2.150719 12.353590 4.910878 45 H 4.092172 8.462223 10.132006 5.635999 7.099716 46 H 2.467987 5.925864 8.084897 5.652460 4.800910 47 H 5.842493 9.918267 11.772618 3.488053 8.900753 48 H 4.860681 7.885768 10.086205 3.488010 7.219981 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530301 0.000000 14 C 1.530746 3.901754 3.061499 0.000000 15 C 1.507429 2.887588 3.860967 2.489523 0.000000 16 C 3.167950 3.064735 1.393537 3.845152 4.493051 17 C 3.547190 3.661646 1.395470 3.582556 4.888085 18 C 3.670710 4.420286 5.879352 4.269430 2.216285 19 C 4.441567 4.372761 2.449539 4.858527 5.828226 20 C 4.721715 4.817103 2.436700 4.643163 6.143974 21 C 4.797855 2.528162 3.431160 6.003475 5.391934 22 C 3.914168 4.502732 6.160759 4.777122 2.434822 23 C 5.056456 5.074945 2.789130 5.164638 6.511819 24 C 4.939293 5.566446 7.018197 5.311203 3.584967 25 C 5.598210 3.473441 4.010613 6.515593 6.179346 26 C 6.158897 6.712859 8.315870 6.568181 4.720258 27 C 5.223221 5.816055 7.022143 5.362498 4.126419 28 C 7.353574 7.851334 9.420729 7.641921 5.971162 29 C 6.586492 7.097317 8.296137 6.629264 5.512087 30 C 7.536132 8.018005 9.411324 7.667413 6.300802 31 C 8.920029 9.355664 10.719811 8.979351 7.721009 32 H 1.095088 2.808362 2.641725 2.159567 2.117331 33 H 2.859158 1.092764 3.455016 4.187513 2.640848 34 H 2.721354 1.089914 2.897970 4.203901 3.029656 35 H 2.159930 4.169742 3.512983 1.090458 2.735951 36 H 2.170102 4.239930 2.692729 1.092365 3.443323 37 H 2.162385 4.697360 4.010993 1.092027 2.722885 38 H 3.227090 2.448621 2.687785 3.764312 3.749645 39 H 3.732498 3.917616 2.133168 3.573567 4.907368 40 H 5.160213 5.044357 3.426038 5.651320 6.478710 41 H 5.602440 5.736755 3.423540 5.338568 6.998341 42 H 4.941588 2.861129 3.751530 6.230590 5.525922 43 H 4.949066 5.360512 7.157280 5.826011 3.494440 44 H 6.457822 4.456507 4.797948 7.242702 7.037477 45 H 6.334238 6.884649 8.582884 6.862514 4.839435 46 H 4.577707 5.205607 6.170101 4.620130 3.725574 47 H 8.291237 8.760259 10.408964 8.610966 6.866598 48 H 7.057951 7.533685 8.547102 6.969682 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632378 6.767396 0.000000 19 C 1.383851 2.789462 7.989852 0.000000 20 C 2.755944 1.392056 8.106616 2.427897 0.000000 21 C 3.400279 4.187332 6.864822 4.128049 4.807208 22 C 6.649499 7.246368 1.368322 8.004887 8.520171 23 C 2.362461 2.386186 8.616306 1.386713 1.385411 24 C 7.908608 7.745537 1.475054 9.256204 9.116754 25 C 4.532523 4.156463 7.381271 5.129645 4.788946 26 C 9.123730 9.106419 2.508175 10.485410 10.473453 27 C 8.096029 7.515096 2.483991 9.392797 8.887806 28 C 10.319294 10.100451 3.778964 11.672514 11.479008 29 C 9.419318 8.686452 3.763419 10.697809 10.046595 30 C 10.451190 9.912559 4.266727 11.768518 11.285622 31 C 11.805120 11.138229 5.704769 13.107066 12.500022 32 H 2.765451 3.843335 4.315227 3.984440 4.807849 33 H 4.122916 4.471169 3.654279 5.449173 5.722864 34 H 2.942339 4.211031 4.673869 4.230581 5.211031 35 H 4.556192 3.776765 4.068857 5.573230 4.937126 36 H 3.387630 2.955996 5.334738 4.162795 3.802226 37 H 4.577977 4.587843 4.291184 5.535435 5.539270 38 H 3.963746 2.855138 4.915693 5.014310 4.169081 39 H 3.354686 1.083650 6.547197 3.873072 2.148704 40 H 2.153642 3.872079 8.654267 1.082662 3.413147 41 H 3.838971 2.167445 8.869994 3.400267 1.083194 42 H 3.333122 4.694793 7.089039 3.995714 5.206107 43 H 7.564712 8.281332 2.213398 8.911482 9.543466 44 H 5.406852 4.676015 8.122745 5.876299 5.191858 45 H 9.247579 9.498326 2.735502 10.612396 10.840043 46 H 7.326575 6.549380 2.672385 8.578582 7.911258 47 H 11.255745 11.134133 4.655525 12.617818 12.511317 48 H 9.758319 8.770132 4.633547 10.981275 10.095564 21 22 23 24 25 21 C 0.000000 22 C 6.833138 0.000000 23 C 4.757442 8.824163 0.000000 24 C 7.927814 2.536965 9.767618 0.000000 25 C 2.091005 7.699694 5.218965 8.157871 0.000000 26 C 9.012240 3.023575 11.071407 1.401236 9.323845 27 C 8.091285 3.766468 9.712867 1.400757 7.972850 28 C 10.087270 4.405305 12.173982 2.421843 10.196465 29 C 9.271156 4.947954 10.947655 2.421763 8.973036 30 C 10.203474 5.203665 12.117468 2.791818 10.036368 31 C 11.465199 6.617547 13.394558 4.229876 11.154482 32 H 4.770401 4.231079 4.835983 5.697106 5.925029 33 H 3.246453 3.814676 6.102481 4.684830 3.888326 34 H 2.643254 4.438557 5.189359 5.964028 4.134463 35 H 6.320728 4.867869 5.699484 4.860014 6.509974 36 H 5.985865 5.798787 4.305990 6.373712 6.460855 37 H 6.875744 4.679309 5.931996 5.331578 7.535596 38 H 3.771424 5.620960 5.059960 5.619227 3.252224 39 H 4.683169 7.216734 3.372613 7.354142 4.242492 40 H 4.579181 8.521067 2.162894 9.984504 5.827183 41 H 5.644824 9.388122 2.141289 9.781843 5.304579 42 H 1.081180 6.856132 4.882362 8.266330 3.151920 43 H 7.552421 1.079887 9.794413 2.941806 8.485313 44 H 3.135258 8.549838 5.752502 8.770784 1.080467 45 H 9.158431 2.728222 11.316541 2.161789 9.692065 46 H 7.445030 4.029848 8.801560 2.146367 7.210219 47 H 10.962453 5.069657 13.168880 3.406335 11.133897 48 H 9.599422 5.890135 11.099463 3.406530 9.075884 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721721 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151108 8.075792 7.530087 8.391205 33 H 5.786607 4.960641 6.884627 6.204507 7.063321 34 H 6.995713 6.429901 8.227262 7.750809 8.559002 35 H 6.180118 4.658306 7.120064 5.841402 6.973983 36 H 7.649667 6.346185 8.706553 7.581264 8.675820 37 H 6.462130 5.534703 7.555481 6.775278 7.690986 38 H 6.958599 5.260800 7.820150 6.349975 7.554586 39 H 8.744980 6.944606 9.631081 8.024025 9.310167 40 H 11.155473 10.227871 12.390961 11.559712 12.575276 41 H 11.163017 9.422702 12.094982 10.502551 11.794180 42 H 9.280958 8.591473 10.435773 9.826164 10.682499 43 H 2.917274 4.303911 4.247979 5.302288 5.277673 44 H 9.943392 8.441736 10.715111 9.332800 10.434995 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800436 0.000000 33 H 8.388608 3.331503 0.000000 34 H 9.937482 2.564133 1.782712 0.000000 35 H 8.222577 3.061683 4.264245 4.697647 0.000000 36 H 9.960152 2.503632 4.746080 4.523821 1.777639 37 H 9.003599 2.488676 4.907934 4.832005 1.774801 38 H 8.734615 4.038610 2.564728 3.506024 3.447959 39 H 10.467122 4.296924 4.513388 4.671080 3.444038 40 H 13.940313 4.520140 6.127555 4.696911 6.460017 41 H 12.944540 5.781665 6.577702 6.218669 5.487931 42 H 11.991012 4.678818 3.637613 2.535338 6.706600 43 H 6.619902 5.167463 4.629958 5.200412 5.930450 44 H 11.464858 6.865111 4.777786 5.186223 7.124157 45 H 4.587562 6.826813 5.993521 7.001138 6.635700 46 H 4.601496 5.589837 4.455296 5.929049 3.817660 47 H 2.673790 8.951774 7.780532 9.068170 8.134881 48 H 2.673132 8.066141 6.689136 8.290267 6.069934 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960481 4.799581 0.000000 39 H 3.088013 4.628111 2.393980 0.000000 40 H 4.983796 6.205725 5.989696 4.955669 0.000000 41 H 4.457547 6.227712 4.728973 2.502538 4.297242 42 H 6.207394 6.992201 4.582403 5.347825 4.209591 43 H 6.843343 5.656724 6.599146 8.271691 9.361384 44 H 7.147104 8.296634 3.769572 4.604009 6.602391 45 H 7.950025 6.661774 7.479979 9.249020 11.194615 46 H 5.529073 4.944655 4.338210 5.922171 9.465307 47 H 9.687230 8.461202 8.854959 10.690907 13.299155 48 H 7.836201 7.198910 6.441447 8.002425 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129763 0.000000 43 H 10.430333 7.506836 0.000000 44 H 5.508103 4.168238 9.338755 0.000000 45 H 11.601081 9.305244 2.268885 10.390911 0.000000 46 H 8.400503 8.012630 4.772822 7.647612 4.294946 47 H 13.148259 11.264169 4.704689 11.662976 2.461865 48 H 10.447053 10.245126 6.322069 9.320980 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617850 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9885652924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 0.000001 0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2142 1067. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000582 -0.000003180 -0.000001829 2 9 0.000000428 -0.000002461 -0.000000366 3 9 -0.000000292 0.000001253 0.000000184 4 8 -0.000000072 0.000001369 0.000000615 5 7 -0.000000284 -0.000001385 0.000002979 6 7 -0.000000170 -0.000000155 -0.000001406 7 7 -0.000000395 0.000000554 0.000003948 8 7 -0.000000028 -0.000001417 0.000005106 9 7 -0.000000538 0.000002699 -0.000000514 10 6 -0.000000027 0.000000189 0.000000071 11 6 0.000000366 -0.000000588 -0.000001495 12 6 0.000000384 -0.000001503 0.000001342 13 6 -0.000000115 0.000000263 0.000000385 14 6 0.000000021 0.000001084 -0.000002699 15 6 0.000000450 -0.000000863 -0.000001963 16 6 0.000000347 -0.000000779 -0.000000101 17 6 -0.000000420 0.000001942 0.000000382 18 6 0.000000383 -0.000001230 -0.000001574 19 6 -0.000000125 -0.000000643 -0.000000220 20 6 -0.000000312 0.000002275 0.000000422 21 6 0.000000049 -0.000001761 0.000003761 22 6 0.000000373 -0.000002643 -0.000001728 23 6 -0.000000071 0.000000932 0.000000436 24 6 0.000000158 -0.000000272 -0.000001323 25 6 -0.000000191 0.000000092 0.000004870 26 6 0.000000240 -0.000001128 -0.000001704 27 6 -0.000000156 0.000001338 -0.000000731 28 6 0.000000151 -0.000000298 -0.000001601 29 6 -0.000000338 0.000002153 -0.000000661 30 6 -0.000000286 0.000001206 -0.000000754 31 6 0.000000085 0.000002168 -0.000000950 32 1 0.000000293 -0.000001414 -0.000001940 33 1 0.000000203 -0.000001468 0.000001657 34 1 0.000000276 -0.000002650 0.000000961 35 1 -0.000000178 0.000001991 -0.000002421 36 1 -0.000000085 0.000001488 -0.000002824 37 1 0.000000127 0.000000637 -0.000004051 38 1 -0.000000410 0.000001545 0.000001862 39 1 -0.000000528 0.000002926 0.000000675 40 1 0.000000300 -0.000001622 -0.000000247 41 1 -0.000000573 0.000003472 0.000000726 42 1 0.000000264 -0.000003227 0.000003195 43 1 0.000000725 -0.000003770 -0.000001882 44 1 -0.000000569 0.000001046 0.000006086 45 1 0.000000506 -0.000002452 -0.000002135 46 1 -0.000000323 0.000001941 -0.000000593 47 1 0.000000274 -0.000001009 -0.000001761 48 1 -0.000000501 0.000003357 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001657 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 0.000000077 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 47 DE= 3.05D-11 DEPred=-3.33D-11 R=-9.16D-01 Trust test=-9.16D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00265 0.00395 0.00500 0.00550 Eigenvalues --- 0.00842 0.00934 0.01265 0.01467 0.01510 Eigenvalues --- 0.01590 0.01830 0.01939 0.02094 0.02108 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02199 Eigenvalues --- 0.02202 0.02208 0.02215 0.02237 0.02246 Eigenvalues --- 0.02269 0.02273 0.02283 0.02326 0.02392 Eigenvalues --- 0.02485 0.02509 0.02579 0.02808 0.04048 Eigenvalues --- 0.04880 0.05143 0.05274 0.05642 0.05650 Eigenvalues --- 0.05721 0.05831 0.06694 0.06893 0.07093 Eigenvalues --- 0.07766 0.08427 0.08470 0.09230 0.12499 Eigenvalues --- 0.14425 0.15002 0.15899 0.15938 0.15967 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16008 Eigenvalues --- 0.16017 0.16085 0.16117 0.16310 0.17276 Eigenvalues --- 0.17500 0.19474 0.20397 0.21114 0.22029 Eigenvalues --- 0.22496 0.22736 0.23422 0.23935 0.24082 Eigenvalues --- 0.24337 0.24511 0.24892 0.24998 0.25025 Eigenvalues --- 0.25324 0.25562 0.25981 0.26991 0.27551 Eigenvalues --- 0.28357 0.29255 0.29622 0.30702 0.31515 Eigenvalues --- 0.32698 0.33657 0.33904 0.34106 0.34545 Eigenvalues --- 0.34562 0.34624 0.34674 0.34993 0.35147 Eigenvalues --- 0.35463 0.35488 0.35530 0.35566 0.35634 Eigenvalues --- 0.35683 0.35743 0.35942 0.36084 0.36338 Eigenvalues --- 0.37155 0.39754 0.40564 0.42107 0.42468 Eigenvalues --- 0.43041 0.43442 0.44400 0.45914 0.46136 Eigenvalues --- 0.46733 0.46862 0.47286 0.47528 0.47689 Eigenvalues --- 0.48029 0.49230 0.49499 0.50750 0.52545 Eigenvalues --- 0.53071 0.53374 0.54884 0.56842 0.60690 Eigenvalues --- 0.63707 0.66504 1.29409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.10677407D-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= 1.08769017D-03 Quartic linear search produced a step of -0.74486. Iteration 1 RMS(Cart)= 0.00006118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 -0.00000 0.00000 -0.00000 0.00000 1.87612 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 -0.00000 0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 -0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 0.00000 -0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 -0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 -0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 0.00000 0.00000 0.00626 D2 -3.13742 -0.00000 -0.00001 0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 -0.00000 -0.00001 -0.00001 3.12639 D5 -2.89692 -0.00000 0.00000 -0.00000 0.00000 -2.89692 D6 -0.81805 -0.00000 0.00000 -0.00000 0.00000 -0.81805 D7 1.30440 0.00000 0.00000 -0.00000 0.00000 1.30441 D8 3.02888 -0.00000 -0.00000 0.00001 0.00001 3.02888 D9 0.01426 -0.00000 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0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.551980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755228 -1.554427 2.612616 2 9 0 -3.554097 -0.918721 1.742618 3 9 0 -6.940559 -0.985266 -1.485612 4 8 0 -0.784116 0.303275 -1.225351 5 7 0 -2.199441 2.004267 0.782214 6 7 0 1.568144 -1.038755 0.239116 7 7 0 -1.991271 2.741544 -0.328122 8 7 0 -3.824306 3.467310 0.764404 9 7 0 8.693679 0.786868 -1.728463 10 6 0 -1.506137 -0.181102 -0.119035 11 6 0 -0.868136 -1.540078 0.288630 12 6 0 -1.384140 0.833176 1.043627 13 6 0 -2.976527 -0.398009 -0.489640 14 6 0 -0.782433 -2.491900 -0.907143 15 6 0 0.497497 -1.352372 0.898675 16 6 0 -3.934369 -0.761353 0.455063 17 6 0 -3.421665 -0.240935 -1.802848 18 6 0 2.667392 -0.934185 1.067758 19 6 0 -5.270295 -0.964662 0.156714 20 6 0 -4.753955 -0.436119 -2.156015 21 6 0 -3.301321 2.439548 1.411855 22 6 0 2.413727 -1.176045 2.390430 23 6 0 -5.653390 -0.794671 -1.165146 24 6 0 3.971989 -0.574266 0.481015 25 6 0 -2.989367 3.607819 -0.294056 26 6 0 5.156440 -0.667355 1.223896 27 6 0 4.031422 -0.129730 -0.846002 28 6 0 6.373266 -0.316137 0.661458 29 6 0 5.243931 0.222486 -1.419585 30 6 0 6.418287 0.131073 -0.664571 31 6 0 7.678701 0.494342 -1.253980 32 1 0 -1.521203 -1.971813 1.054350 33 1 0 -0.339180 1.142118 1.125771 34 1 0 -1.713591 0.407254 1.991237 35 1 0 -0.121862 -2.073054 -1.666955 36 1 0 -1.771686 -2.650020 -1.342618 37 1 0 -0.383990 -3.456979 -0.587158 38 1 0 -1.023635 1.239189 -1.344036 39 1 0 -2.696375 0.033081 -2.559926 40 1 0 -5.980226 -1.242295 0.925529 41 1 0 -5.096653 -0.315181 -3.176428 42 1 0 -3.668883 1.986861 2.322307 43 1 0 3.092676 -1.145371 3.229623 44 1 0 -3.111361 4.364548 -1.055559 45 1 0 5.134147 -1.028231 2.246414 46 1 0 3.113970 -0.062338 -1.418622 47 1 0 7.288006 -0.391323 1.238430 48 1 0 5.287268 0.568750 -2.446099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441992 0.000000 3 F 8.737537 4.679105 0.000000 4 O 4.533280 4.239683 6.295225 0.000000 5 N 4.974409 3.361745 6.046366 2.987781 0.000000 6 N 2.561299 5.339689 8.681911 3.078772 4.873360 7 N 5.886133 4.486416 6.302725 2.864856 1.348984 8 N 7.043143 4.501909 5.882095 4.817987 2.186549 9 N 9.345889 12.843888 15.736227 9.503451 11.244804 10 C 3.802856 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116817 6.350596 2.386870 3.818165 12 C 3.569211 2.875142 6.370053 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827084 14 C 3.953728 4.144665 6.366089 2.813230 5.007730 15 C 1.744948 4.161214 7.819480 2.982480 4.307443 16 C 5.222674 1.351728 3.585183 3.725764 3.281106 17 C 6.218362 3.612100 3.610718 2.754330 3.635562 18 C 2.535282 6.258003 9.941581 4.324647 5.692284 19 C 6.533468 2.337207 2.342529 4.862465 4.316936 20 C 7.371672 4.107542 2.352072 4.143966 4.595021 21 C 5.818011 3.383972 5.776566 4.225499 1.341662 22 C 1.715563 6.008394 10.127328 5.048610 5.829413 23 C 7.477907 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638865 11.095956 5.128577 6.695229 25 C 7.008532 4.995650 6.174800 4.080497 2.086557 26 C 4.699586 8.729588 12.400802 6.498549 7.838471 27 C 4.972449 8.053792 11.023857 4.849826 6.784445 28 C 6.074762 10.004226 13.502429 7.427775 8.882013 29 C 6.290033 9.418448 12.244379 6.031716 7.964072 30 C 6.756560 10.312374 13.430528 7.226253 8.936849 31 C 8.190391 11.711195 14.695770 8.465022 10.198218 32 H 2.790079 2.390685 6.065815 3.303992 4.042682 33 H 3.267995 3.868235 7.411025 2.535627 2.078918 34 H 3.213934 2.281991 6.430302 3.349802 2.061125 35 H 4.399203 4.973722 6.907300 2.506099 5.190309 36 H 4.819698 3.961448 5.432228 3.116247 5.134226 37 H 3.893080 4.681900 7.064360 3.834957 5.915763 38 H 5.159820 4.537317 6.322834 0.973340 2.547313 39 H 6.417861 4.489265 4.494917 2.347515 3.911831 40 H 6.950542 2.580395 2.608046 5.832206 4.985483 41 H 8.324258 5.190448 2.589954 4.773590 5.426281 42 H 5.674307 2.965066 5.834179 4.872599 2.128720 43 H 2.451874 6.814847 11.087149 6.080698 6.626955 44 H 7.964941 5.994893 6.593043 4.683891 3.127289 45 H 4.425598 8.703527 12.638370 6.989414 8.069786 46 H 4.903149 7.428993 10.097021 3.919962 6.111208 47 H 6.776311 10.866625 14.499146 8.468285 9.795848 48 H 7.116029 9.895840 12.363546 6.198581 8.278498 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046919 2.253966 0.000000 9 N 7.614297 10.952163 13.042205 0.000000 10 C 3.211704 2.970006 4.411948 10.371281 0.000000 11 C 2.487818 4.469240 5.834316 10.045479 1.555651 12 C 3.587108 2.427380 3.601533 10.452228 1.547717 13 C 4.647114 3.294482 4.151150 11.795436 1.531810 14 C 2.991781 5.402360 6.896322 10.060894 2.546498 15 C 1.296017 4.945619 6.474978 8.868800 2.534197 16 C 5.513732 4.081580 4.241391 12.908617 2.561756 17 C 5.450168 3.621605 4.528132 12.159091 2.551089 18 C 1.380554 6.096115 7.849034 6.862727 4.403857 19 C 6.839337 4.972225 4.701335 14.199096 3.854723 20 C 6.787397 4.590333 4.962847 13.509898 3.842218 21 C 6.097999 2.198852 1.322498 12.508916 3.526204 22 C 2.315602 6.491690 7.944669 7.762481 4.759481 23 C 7.360848 5.159122 5.023266 14.444964 4.320940 24 C 2.460231 6.870937 8.786174 5.387842 5.524898 25 C 6.530378 1.322039 1.355434 12.104085 4.072656 26 C 3.739465 8.069643 9.897494 4.831486 6.813944 27 C 2.841047 6.692179 8.788889 4.832756 5.585310 28 C 4.877473 8.960701 10.877294 3.508940 7.919116 29 C 4.225331 7.738546 9.875809 3.509230 6.886053 30 C 5.070407 8.811834 10.866607 2.596025 7.949312 31 C 6.474460 9.970732 12.051206 1.157967 9.279309 32 H 3.328554 4.934362 5.913748 10.940667 2.140959 33 H 3.029893 2.720546 4.205140 9.479737 2.159223 34 H 3.991323 3.302339 3.914611 11.058551 2.200557 35 H 2.749363 5.335496 7.093323 9.268047 2.809227 36 H 4.031441 5.490572 6.787821 11.022020 2.768253 37 H 3.215799 6.408755 7.849094 10.085479 3.494241 38 H 3.796409 2.055595 4.153769 9.735429 1.936663 39 H 5.212445 3.579650 4.910940 11.445211 2.724057 40 H 7.582248 5.775325 5.182117 15.049408 4.715370 41 H 7.523896 5.205748 5.608588 13.909866 4.717778 42 H 6.396912 3.226252 2.154750 13.064519 3.916336 43 H 3.358377 7.322034 8.671722 7.725763 5.769957 44 H 7.264271 2.101882 2.150719 12.353605 4.910882 45 H 4.092156 8.462330 10.132133 5.636001 7.099743 46 H 2.468008 5.925743 8.084781 5.652461 4.800877 47 H 5.842484 9.918363 11.772732 3.488052 8.900779 48 H 4.860693 7.885683 10.086117 3.488010 7.219962 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061493 0.000000 15 C 1.507429 2.887592 3.860967 2.489523 0.000000 16 C 3.167949 3.064734 1.393537 3.845140 4.493054 17 C 3.547191 3.661645 1.395470 3.582552 4.888083 18 C 3.670709 4.420301 5.879353 4.269427 2.216284 19 C 4.441566 4.372760 2.449539 4.858514 5.828229 20 C 4.721716 4.817102 2.436700 4.643156 6.143972 21 C 4.797858 2.528162 3.431166 6.003477 5.391941 22 C 3.914168 4.502737 6.160761 4.777123 2.434822 23 C 5.056456 5.074944 2.789130 5.164627 6.511820 24 C 4.939293 5.566466 7.018198 5.311199 3.584966 25 C 5.598213 3.473441 4.010620 6.515598 6.179346 26 C 6.158887 6.712919 8.315883 6.568143 4.720251 27 C 5.223231 5.816030 7.022131 5.362536 4.126425 28 C 7.353566 7.851390 9.420741 7.641890 5.971157 29 C 6.586501 7.097301 8.296128 6.629295 5.512091 30 C 7.536133 8.018027 9.411326 7.667412 6.300802 31 C 8.920030 9.355688 10.719813 8.979350 7.721008 32 H 1.095088 2.808356 2.641729 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187518 2.640849 34 H 2.721354 1.089914 2.897966 4.203898 3.029668 35 H 2.159930 4.169745 3.512970 1.090458 2.735954 36 H 2.170102 4.239930 2.692725 1.092365 3.443323 37 H 2.162385 4.697360 4.010992 1.092027 2.722883 38 H 3.227089 2.448621 2.687786 3.764317 3.749638 39 H 3.732500 3.917615 2.133169 3.573569 4.907364 40 H 5.160211 5.044356 3.426037 5.651305 6.478714 41 H 5.602441 5.736753 3.423540 5.338563 6.998338 42 H 4.941591 2.861129 3.751534 6.230589 5.525932 43 H 4.949067 5.360514 7.157282 5.826014 3.494441 44 H 6.457826 4.456508 4.797957 7.242708 7.037476 45 H 6.334218 6.884737 8.582902 6.862447 4.839421 46 H 4.577728 5.205536 6.170075 4.620210 3.725585 47 H 8.291225 8.760335 10.408982 8.610917 6.866590 48 H 7.057967 7.533644 8.547085 6.969737 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632384 6.767392 0.000000 19 C 1.383851 2.789462 7.989857 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400289 4.187336 6.864839 4.128060 4.807213 22 C 6.649506 7.246366 1.368321 8.004896 8.520171 23 C 2.362461 2.386186 8.616306 1.386713 1.385412 24 C 7.908614 7.745532 1.475053 9.256208 9.116749 25 C 4.532535 4.156470 7.381278 5.129659 4.788956 26 C 9.123747 9.106421 2.508174 10.485422 10.473452 27 C 8.096021 7.515081 2.483990 9.392790 8.887793 28 C 10.319310 10.100453 3.778963 11.672526 11.479006 29 C 9.419312 8.686438 3.763418 10.697803 10.046581 30 C 10.451196 9.912554 4.266726 11.768521 11.285614 31 C 11.805126 11.138223 5.704768 13.107069 12.500014 32 H 2.765453 3.843342 4.315226 3.984444 4.807857 33 H 4.122916 4.471170 3.654296 5.449173 5.722865 34 H 2.942333 4.211027 4.673894 4.230575 5.211025 35 H 4.556175 3.776749 4.068859 5.573210 4.937106 36 H 3.387613 2.956000 5.334736 4.162775 3.802223 37 H 4.577971 4.587844 4.291173 5.535429 5.539269 38 H 3.963748 2.855140 4.915688 5.014313 4.169083 39 H 3.354686 1.083650 6.547190 3.873072 2.148703 40 H 2.153642 3.872079 8.654274 1.082662 3.413147 41 H 3.838971 2.167445 8.869987 3.400266 1.083194 42 H 3.333130 4.694794 7.089061 3.995722 5.206109 43 H 7.564722 8.281329 2.213397 8.911493 9.543466 44 H 5.406864 4.676024 8.122748 5.876315 5.191871 45 H 9.247603 9.498331 2.735499 10.612413 10.840043 46 H 7.326554 6.549355 2.672384 8.578564 7.911238 47 H 11.255767 11.134139 4.655524 12.617835 12.511318 48 H 9.758305 8.770113 4.633547 10.981263 10.095547 21 22 23 24 25 21 C 0.000000 22 C 6.833147 0.000000 23 C 4.757450 8.824168 0.000000 24 C 7.927835 2.536964 9.767617 0.000000 25 C 2.091005 7.699691 5.218979 8.157883 0.000000 26 C 9.012319 3.023581 11.071411 1.401236 9.323919 27 C 8.091244 3.766458 9.712857 1.400757 7.972792 28 C 10.087345 4.405308 12.173986 2.421843 10.196535 29 C 9.271124 4.947945 10.947646 2.421762 8.972987 30 C 10.203498 5.203661 12.117465 2.791817 10.036384 31 C 11.465225 6.617543 13.394555 4.229875 11.154500 32 H 4.770402 4.231079 4.835989 5.697105 5.925032 33 H 3.246451 3.814675 6.102481 4.684855 3.888326 34 H 2.643253 4.438575 5.189354 5.964057 4.134463 35 H 6.320728 4.867875 5.699462 4.860016 6.509974 36 H 5.985867 5.798787 4.305977 6.373711 6.460865 37 H 6.875747 4.679306 5.931992 5.331564 7.535600 38 H 3.771425 5.620948 5.059962 5.619225 3.252225 39 H 4.683171 7.216727 3.372613 7.354133 4.242496 40 H 4.579193 8.521078 2.162894 9.984510 5.827198 41 H 5.644828 9.388120 2.141289 9.781834 5.304588 42 H 1.081180 6.856147 4.882368 8.266356 3.151920 43 H 7.552425 1.079888 9.794419 2.941801 8.485304 44 H 3.135258 8.549831 5.752518 8.770792 1.080467 45 H 9.158554 2.728237 11.316547 2.161788 9.692184 46 H 7.444930 4.029834 8.801543 2.146367 7.210092 47 H 10.962562 5.069664 13.168887 3.406335 11.134005 48 H 9.599352 5.890124 11.099448 3.406529 9.075788 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805973 6.151118 8.075783 7.530095 8.391205 33 H 5.786680 4.960611 6.884695 6.204490 7.063349 34 H 6.995779 6.429888 8.227324 7.750804 8.559032 35 H 6.180087 4.658352 7.120039 5.841441 6.973987 36 H 7.649633 6.346223 8.706525 7.581299 8.675821 37 H 6.462065 5.534749 7.555424 6.775314 7.690974 38 H 6.958629 5.260759 7.820179 6.349943 7.554588 39 H 8.744977 6.944588 9.631078 8.024008 9.310158 40 H 11.155488 10.227865 12.390975 11.559708 12.575280 41 H 11.163010 9.422687 12.094974 10.502535 11.794168 42 H 9.281040 8.591440 10.435850 9.826140 10.682527 43 H 2.917286 4.303893 4.247984 5.302270 5.277664 44 H 9.943465 8.441671 10.715181 9.332743 10.435007 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800436 0.000000 33 H 8.388638 3.331493 0.000000 34 H 9.937513 2.564124 1.782712 0.000000 35 H 8.222582 3.061683 4.264256 4.697648 0.000000 36 H 9.960154 2.503630 4.746085 4.523813 1.777639 37 H 9.003586 2.488678 4.907935 4.832003 1.774801 38 H 8.734619 4.038610 2.564732 3.506024 3.447960 39 H 10.467113 4.296932 4.513391 4.671076 3.444027 40 H 13.940318 4.520141 6.127554 4.696905 6.459997 41 H 12.944528 5.781674 6.577703 6.218664 5.487911 42 H 11.991043 4.678819 3.637610 2.535336 6.706599 43 H 6.619893 5.167465 4.629950 5.200428 5.930457 44 H 11.464872 6.865114 4.777786 5.186223 7.124158 45 H 4.587564 6.826789 5.993628 7.001232 6.635642 46 H 4.601497 5.589858 4.455210 5.928997 3.817755 47 H 2.673790 8.951759 7.780624 9.068252 8.134840 48 H 2.673132 8.066156 6.689090 8.290239 6.069999 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960496 4.799584 0.000000 39 H 3.088028 4.628115 2.393981 0.000000 40 H 4.983773 6.205716 5.989698 4.955669 0.000000 41 H 4.457548 6.227712 4.728974 2.502538 4.297242 42 H 6.207390 6.992203 4.582403 5.347824 4.209601 43 H 6.843345 5.656726 6.599129 8.271683 9.361399 44 H 7.147118 8.296640 3.769574 4.604014 6.602408 45 H 7.949961 6.661665 7.480028 9.249020 11.194635 46 H 5.529150 4.944759 4.338123 5.922143 9.465291 47 H 9.687184 8.461119 8.855003 10.690907 13.299175 48 H 7.836260 7.198980 6.441392 8.002403 11.899755 41 42 43 44 45 41 H 0.000000 42 H 6.129764 0.000000 43 H 10.430331 7.506849 0.000000 44 H 5.508115 4.168238 9.338740 0.000000 45 H 11.601074 9.305368 2.268926 10.391030 0.000000 46 H 8.400484 8.012544 4.772798 7.647475 4.294946 47 H 13.148253 11.264279 4.704703 11.663084 2.461868 48 H 10.447034 10.245066 6.322046 9.320872 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617850 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9879614394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-35608.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2758 1901. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000654 -0.000003149 -0.000001983 2 9 0.000000377 -0.000002456 -0.000000389 3 9 -0.000000238 0.000001246 0.000000230 4 8 -0.000000193 0.000001387 0.000000639 5 7 -0.000000025 -0.000001361 0.000003241 6 7 -0.000000196 -0.000000045 -0.000001484 7 7 -0.000000069 0.000000423 0.000003594 8 7 0.000000085 -0.000001568 0.000004950 9 7 -0.000000559 0.000002672 -0.000000533 10 6 -0.000000091 0.000000040 0.000000078 11 6 0.000000229 -0.000000536 -0.000001564 12 6 0.000000235 -0.000001500 0.000001373 13 6 -0.000000101 0.000000394 0.000000089 14 6 0.000000041 0.000001029 -0.000002791 15 6 0.000000589 -0.000001008 -0.000001682 16 6 0.000000148 -0.000000840 -0.000000007 17 6 -0.000000254 0.000001920 0.000000562 18 6 -0.000000127 -0.000001192 -0.000001700 19 6 0.000000207 -0.000000647 0.000000093 20 6 -0.000000373 0.000002266 0.000000464 21 6 -0.000000234 -0.000001697 0.000003661 22 6 0.000000518 -0.000002874 -0.000001448 23 6 -0.000000213 0.000000985 0.000000098 24 6 0.000000262 -0.000000282 -0.000001310 25 6 -0.000000620 0.000000256 0.000005339 26 6 0.000000634 -0.000001006 -0.000001525 27 6 -0.000000149 0.000001321 -0.000001161 28 6 0.000000063 -0.000000325 -0.000001508 29 6 -0.000000139 0.000002090 -0.000000575 30 6 -0.000000329 0.000001230 -0.000000951 31 6 -0.000000025 0.000002198 -0.000000830 32 1 0.000000329 -0.000001410 -0.000002001 33 1 0.000000199 -0.000001414 0.000001585 34 1 0.000000335 -0.000002588 0.000000955 35 1 -0.000000175 0.000001999 -0.000002380 36 1 -0.000000050 0.000001502 -0.000002798 37 1 0.000000119 0.000000672 -0.000004038 38 1 -0.000000415 0.000001550 0.000001847 39 1 -0.000000508 0.000002933 0.000000682 40 1 0.000000231 -0.000001629 -0.000000273 41 1 -0.000000598 0.000003480 0.000000694 42 1 0.000000332 -0.000003160 0.000003178 43 1 0.000000730 -0.000003794 -0.000001866 44 1 -0.000000480 0.000000984 0.000006058 45 1 0.000000465 -0.000002346 -0.000002110 46 1 -0.000000326 0.000001898 -0.000000553 47 1 0.000000236 -0.000000957 -0.000001754 48 1 -0.000000529 0.000003305 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000091 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 48 DE= 2.64D-11 DEPred=-2.55D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00057 0.00295 0.00415 0.00485 0.00588 Eigenvalues --- 0.00850 0.00941 0.01299 0.01499 0.01515 Eigenvalues --- 0.01585 0.01832 0.01938 0.02095 0.02109 Eigenvalues --- 0.02148 0.02154 0.02186 0.02188 0.02201 Eigenvalues --- 0.02201 0.02208 0.02215 0.02237 0.02251 Eigenvalues --- 0.02271 0.02274 0.02283 0.02328 0.02397 Eigenvalues --- 0.02490 0.02515 0.02567 0.02810 0.04048 Eigenvalues --- 0.04888 0.05156 0.05278 0.05642 0.05654 Eigenvalues --- 0.05720 0.05824 0.06850 0.07025 0.07201 Eigenvalues --- 0.07796 0.08434 0.08484 0.09246 0.12537 Eigenvalues --- 0.14470 0.15134 0.15883 0.15936 0.15974 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16010 Eigenvalues --- 0.16019 0.16081 0.16115 0.16328 0.17295 Eigenvalues --- 0.17526 0.19600 0.20392 0.21284 0.22032 Eigenvalues --- 0.22502 0.22736 0.23411 0.23929 0.24100 Eigenvalues --- 0.24336 0.24524 0.24900 0.24999 0.25038 Eigenvalues --- 0.25327 0.25565 0.25984 0.27022 0.27588 Eigenvalues --- 0.28484 0.29297 0.29621 0.30749 0.31498 Eigenvalues --- 0.32729 0.33730 0.33921 0.34116 0.34554 Eigenvalues --- 0.34567 0.34628 0.34698 0.35009 0.35106 Eigenvalues --- 0.35468 0.35490 0.35531 0.35575 0.35635 Eigenvalues --- 0.35688 0.35753 0.35942 0.36086 0.36351 Eigenvalues --- 0.37170 0.39824 0.40585 0.42135 0.42484 Eigenvalues --- 0.43055 0.43520 0.44433 0.45921 0.46134 Eigenvalues --- 0.46735 0.46892 0.47289 0.47506 0.47691 Eigenvalues --- 0.48054 0.49280 0.49510 0.50876 0.52621 Eigenvalues --- 0.53111 0.53472 0.54890 0.56874 0.60782 Eigenvalues --- 0.63862 0.66795 1.29477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.90099472D-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: 0.24162 0.75838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53240 0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.126072D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554431 2.612614 2 9 0 -3.554102 -0.918748 1.742607 3 9 0 -6.940547 -0.985264 -1.485642 4 8 0 -0.784112 0.303304 -1.225331 5 7 0 -2.199458 2.004266 0.782243 6 7 0 1.568147 -1.038740 0.239117 7 7 0 -1.991278 2.741561 -0.328078 8 7 0 -3.824345 3.467284 0.764422 9 7 0 8.693688 0.786818 -1.728492 10 6 0 -1.506137 -0.181089 -0.119025 11 6 0 -0.868132 -1.540066 0.288630 12 6 0 -1.384152 0.833176 1.043650 13 6 0 -2.976524 -0.397998 -0.489641 14 6 0 -0.782427 -2.491880 -0.907150 15 6 0 0.497501 -1.352361 0.898676 16 6 0 -3.934369 -0.761362 0.455052 17 6 0 -3.421657 -0.240906 -1.802848 18 6 0 2.667397 -0.934179 1.067758 19 6 0 -5.270292 -0.964675 0.156693 20 6 0 -4.753943 -0.436092 -2.156025 21 6 0 -3.301358 2.439520 1.411868 22 6 0 2.413733 -1.176048 2.390428 23 6 0 -5.653381 -0.794666 -1.165167 24 6 0 3.971994 -0.574265 0.481012 25 6 0 -2.989388 3.607821 -0.294019 26 6 0 5.156437 -0.667275 1.223917 27 6 0 4.031438 -0.129819 -0.846035 28 6 0 6.373263 -0.316069 0.661473 29 6 0 5.243947 0.222385 -1.419625 30 6 0 6.418294 0.131050 -0.664587 31 6 0 7.678709 0.494305 -1.254003 32 1 0 -1.521198 -1.971808 1.054347 33 1 0 -0.339194 1.142123 1.125803 34 1 0 -1.713607 0.407242 1.991253 35 1 0 -0.121852 -2.073030 -1.666956 36 1 0 -1.771678 -2.649995 -1.342629 37 1 0 -0.383986 -3.456961 -0.587170 38 1 0 -1.023635 1.239219 -1.344006 39 1 0 -2.696364 0.033126 -2.559918 40 1 0 -5.980226 -1.242325 0.925499 41 1 0 -5.096637 -0.315141 -3.176438 42 1 0 -3.668930 1.986815 2.322307 43 1 0 3.092683 -1.145390 3.229620 44 1 0 -3.111378 4.364559 -1.055514 45 1 0 5.134138 -1.028075 2.246461 46 1 0 3.113992 -0.062486 -1.418674 47 1 0 7.287996 -0.391194 1.238463 48 1 0 5.287292 0.568577 -2.446162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533275 4.239683 6.295226 0.000000 5 N 4.974413 3.361750 6.046364 2.987780 0.000000 6 N 2.561299 5.339692 8.681908 3.078768 4.873368 7 N 5.886132 4.486426 6.302733 2.864858 1.348984 8 N 7.043151 4.501905 5.882065 4.817977 2.186550 9 N 9.345892 12.843903 15.736218 9.503455 11.244848 10 C 3.802856 2.864258 5.661021 1.407079 2.463484 11 C 2.834859 3.116812 6.350596 2.386871 3.818163 12 C 3.569214 2.875145 6.370052 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827082 14 C 3.953726 4.144652 6.366082 2.813236 5.007730 15 C 1.744948 4.161216 7.819481 2.982476 4.307445 16 C 5.222682 1.351728 3.585183 3.725765 3.281108 17 C 6.218366 3.612100 3.610718 2.754330 3.635556 18 C 2.535283 6.258011 9.941582 4.324642 5.692297 19 C 6.533477 2.337207 2.342529 4.862466 4.316937 20 C 7.371678 4.107542 2.352072 4.143966 4.595015 21 C 5.818021 3.383967 5.776540 4.225490 1.341662 22 C 1.715563 6.008405 10.127333 5.048605 5.829424 23 C 7.477915 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638875 11.095955 5.128575 6.695251 25 C 7.008534 4.995655 6.174792 4.080492 2.086557 26 C 4.699586 8.729591 12.400800 6.498535 7.838456 27 C 4.972453 8.053812 11.023854 4.849844 6.784517 28 C 6.074762 10.004231 13.502425 7.427763 8.882009 29 C 6.290037 9.418469 12.244373 6.031732 7.964145 30 C 6.756562 10.312388 13.430522 7.226255 8.936885 31 C 8.190393 11.711210 14.695763 8.465025 10.198258 32 H 2.790079 2.390677 6.065820 3.303992 4.042677 33 H 3.267994 3.868238 7.411024 2.535626 2.078919 34 H 3.213943 2.281994 6.430302 3.349802 2.061126 35 H 4.399198 4.973713 6.907294 2.506109 5.190314 36 H 4.819699 3.961430 5.432218 3.116251 5.134220 37 H 3.893079 4.681882 7.064350 3.834964 5.915761 38 H 5.159815 4.537318 6.322835 0.973340 2.547311 39 H 6.417863 4.489265 4.494917 2.347515 3.911822 40 H 6.950553 2.580396 2.608045 5.832207 4.985487 41 H 8.324263 5.190448 2.589954 4.773590 5.426274 42 H 5.674322 2.965052 5.834142 4.872589 2.128720 43 H 2.451872 6.814861 11.087157 6.080695 6.626971 44 H 7.964941 5.994899 6.593039 4.683887 3.127289 45 H 4.425598 8.703524 12.638372 6.989391 8.069737 46 H 4.903154 7.429021 10.097018 3.920000 6.111322 47 H 6.776311 10.866626 14.499142 8.468267 9.795823 48 H 7.116033 9.895866 12.363538 6.198608 8.278601 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046926 2.253966 0.000000 9 N 7.614295 10.952200 13.042265 0.000000 10 C 3.211705 2.970009 4.411938 10.371290 0.000000 11 C 2.487817 4.469242 5.834306 10.045476 1.555651 12 C 3.587117 2.427380 3.601532 10.452262 1.547717 13 C 4.647114 3.294487 4.151130 11.795439 1.531810 14 C 2.991779 5.402366 6.896308 10.060876 2.546498 15 C 1.296017 4.945619 6.474979 8.868799 2.534197 16 C 5.513733 4.081589 4.241375 12.908623 2.561756 17 C 5.450165 3.621607 4.528102 12.159084 2.551089 18 C 1.380554 6.096120 7.849051 6.862728 4.403860 19 C 6.839336 4.972235 4.701314 14.199098 3.854723 20 C 6.787393 4.590336 4.962813 13.509888 3.842218 21 C 6.098009 2.198852 1.322498 12.508973 3.526194 22 C 2.315602 6.491692 7.944687 7.762486 4.759483 23 C 7.360845 5.159129 5.023236 14.444958 4.320940 24 C 2.460230 6.870950 8.786202 5.387843 5.524903 25 C 6.530381 1.322040 1.355434 12.104133 4.072652 26 C 3.739471 8.069615 9.897482 4.831486 6.813939 27 C 2.841038 6.692250 8.788973 4.832756 5.585330 28 C 4.877477 8.960684 10.877296 3.508941 7.919112 29 C 4.225325 7.738618 9.875898 3.509230 6.886072 30 C 5.070406 8.811862 10.866655 2.596025 7.949319 31 C 6.474458 9.970765 12.051261 1.157967 9.279317 32 H 3.328553 4.934362 5.913736 10.940663 2.140959 33 H 3.029905 2.720543 4.205145 9.479779 2.159223 34 H 3.991334 3.302339 3.914612 11.058588 2.200557 35 H 2.749357 5.335507 7.093316 9.268024 2.809230 36 H 4.031438 5.490575 6.787798 11.021999 2.768251 37 H 3.215800 6.408760 7.849079 10.085458 3.494241 38 H 3.796407 2.055596 4.153760 9.735444 1.936662 39 H 5.212442 3.579648 4.910908 11.445200 2.724058 40 H 7.582249 5.775336 5.182102 15.049413 4.715371 41 H 7.523892 5.205750 5.608550 13.909850 4.717778 42 H 6.396924 3.226252 2.154750 13.064582 3.916323 43 H 3.358377 7.322041 8.671750 7.725773 5.769961 44 H 7.264273 2.101882 2.150719 12.353651 4.910879 45 H 4.092168 8.462267 10.132083 5.636000 7.099729 46 H 2.467991 5.925865 8.084906 5.652460 4.800911 47 H 5.842490 9.918324 11.772710 3.488052 8.900769 48 H 4.860682 7.885793 10.086242 3.488010 7.219989 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845130 4.493056 17 C 3.547194 3.661643 1.395470 3.582555 4.888083 18 C 3.670709 4.420314 5.879355 4.269423 2.216284 19 C 4.441564 4.372761 2.449539 4.858503 5.828230 20 C 4.721718 4.817100 2.436700 4.643156 6.143973 21 C 4.797850 2.528162 3.431147 6.003463 5.391944 22 C 3.914167 4.502747 6.160765 4.777120 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939292 5.566485 7.018200 5.311192 3.584966 25 C 5.598209 3.473441 4.010614 6.515594 6.179346 26 C 6.158893 6.712909 8.315878 6.568160 4.720255 27 C 5.223223 5.816089 7.022141 5.362496 4.126420 28 C 7.353570 7.851389 9.420737 7.641900 5.971160 29 C 6.586492 7.097358 8.296137 6.629257 5.512087 30 C 7.536130 8.018056 9.411328 7.667397 6.300801 31 C 8.920027 9.355720 10.719815 8.979334 7.721008 32 H 1.095088 2.808351 2.641732 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187521 2.640852 34 H 2.721353 1.089914 2.897966 4.203896 3.029674 35 H 2.159930 4.169750 3.512969 1.090458 2.735951 36 H 2.170102 4.239927 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722884 38 H 3.227089 2.448620 2.687786 3.764323 3.749635 39 H 3.732505 3.917612 2.133168 3.573578 4.907364 40 H 5.160209 5.044359 3.426038 5.651292 6.478716 41 H 5.602445 5.736751 3.423540 5.338564 6.998339 42 H 4.941579 2.861129 3.751508 6.230571 5.525936 43 H 4.949066 5.360527 7.157288 5.826009 3.494440 44 H 6.457823 4.456508 4.797953 7.242706 7.037474 45 H 6.334231 6.884702 8.582895 6.862487 4.839431 46 H 4.577712 5.205627 6.170094 4.620140 3.725576 47 H 8.291232 8.760319 10.408975 8.610939 6.866595 48 H 7.057954 7.533722 8.547099 6.969680 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767391 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392056 8.106611 2.427897 0.000000 21 C 3.400272 4.187309 6.864859 4.128040 4.807184 22 C 6.649515 7.246367 1.368322 8.004904 8.520173 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908619 7.745529 1.475054 9.256212 9.116745 25 C 4.532533 4.156455 7.381288 5.129657 4.788941 26 C 9.123747 9.106415 2.508175 10.485423 10.473446 27 C 8.096034 7.515082 2.483990 9.392797 8.887789 28 C 10.319311 10.100444 3.778964 11.672526 11.478999 29 C 9.419324 8.686437 3.763419 10.697809 10.046576 30 C 10.451202 9.912549 4.266727 11.768524 11.285607 31 C 11.805133 11.138217 5.704769 13.107071 12.500005 32 H 2.765453 3.843350 4.315226 3.984446 4.807864 33 H 4.122917 4.471168 3.654311 5.449174 5.722864 34 H 2.942335 4.211025 4.673911 4.230576 5.211024 35 H 4.556169 3.776752 4.068851 5.573202 4.937106 36 H 3.387598 2.956001 5.334733 4.162760 3.802220 37 H 4.577958 4.587846 4.291172 5.535414 5.539267 38 H 3.963749 2.855138 4.915686 5.014314 4.169081 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333103 4.694762 7.089086 3.995690 5.206073 43 H 7.564732 8.281332 2.213398 8.911504 9.543470 44 H 5.406866 4.676012 8.122754 5.876316 5.191859 45 H 9.247600 9.498324 2.735502 10.612413 10.840040 46 H 7.326573 6.549361 2.672384 8.578575 7.911237 47 H 11.255765 11.134129 4.655525 12.617833 12.511310 48 H 9.758320 8.770114 4.633547 10.981270 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833167 0.000000 23 C 4.757424 8.824173 0.000000 24 C 7.927865 2.536965 9.767616 0.000000 25 C 2.091005 7.699700 5.218970 8.157901 0.000000 26 C 9.012313 3.023578 11.071409 1.401236 9.323896 27 C 8.091324 3.766466 9.712857 1.400757 7.972871 28 C 10.087351 4.405307 12.173982 2.421843 10.196524 29 C 9.271207 4.947953 10.947644 2.421763 8.973069 30 C 10.203545 5.203666 12.117461 2.791818 10.036421 31 C 11.465278 6.617547 13.394550 4.229876 11.154544 32 H 4.770389 4.231078 4.835995 5.697104 5.925026 33 H 3.246457 3.814683 6.102481 4.684879 3.888327 34 H 2.643254 4.438590 5.189353 5.964079 4.134463 35 H 6.320722 4.867868 5.699457 4.860005 6.509975 36 H 5.985845 5.798785 4.305967 6.373703 6.460856 37 H 6.875733 4.679304 5.931982 5.331559 7.535596 38 H 3.771417 5.620944 5.059962 5.619228 3.252220 39 H 4.683144 7.216726 3.372613 7.354127 4.242476 40 H 4.579178 8.521089 2.162894 9.984516 5.827199 41 H 5.644797 9.388121 2.141289 9.781828 5.304570 42 H 1.081180 6.856175 4.882331 8.266392 3.151920 43 H 7.552454 1.079887 9.794427 2.941806 8.485319 44 H 3.135258 8.549836 5.752513 8.770807 1.080467 45 H 9.158512 2.728228 11.316547 2.161789 9.692122 46 H 7.445047 4.029844 8.801545 2.146367 7.210219 47 H 10.962547 5.069661 13.168882 3.406335 11.133968 48 H 9.599465 5.890133 11.099446 3.406530 9.075911 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151109 8.075787 7.530087 8.391202 33 H 5.786666 4.960686 6.884694 6.204562 7.063385 34 H 6.995776 6.429944 8.227330 7.750859 8.559064 35 H 6.180100 4.658305 7.120043 5.841396 6.973968 36 H 7.649648 6.346184 8.706532 7.581259 8.675805 37 H 6.462095 5.534696 7.555444 6.775264 7.690958 38 H 6.958608 5.260799 7.820164 6.349981 7.554598 39 H 8.744967 6.944586 9.631066 8.024004 9.310149 40 H 11.155491 10.227875 12.390978 11.559716 12.575286 41 H 11.163003 9.422678 12.094964 10.502523 11.794156 42 H 9.281043 8.591520 10.435866 9.826223 10.682579 43 H 2.917279 4.303907 4.247983 5.302285 5.277674 44 H 9.943436 8.441749 10.715163 9.332826 10.435040 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388678 3.331487 0.000000 34 H 9.937548 2.564117 1.782712 0.000000 35 H 8.222561 3.061683 4.264264 4.697651 0.000000 36 H 9.960135 2.503632 4.746085 4.523808 1.777639 37 H 9.003568 2.488676 4.907939 4.832000 1.774801 38 H 8.734632 4.038609 2.564731 3.506023 3.447970 39 H 10.467103 4.296940 4.513388 4.671074 3.444036 40 H 13.940323 4.520142 6.127557 4.696908 6.459987 41 H 12.944513 5.781683 6.577701 6.218662 5.487913 42 H 11.991101 4.678801 3.637619 2.535338 6.706588 43 H 6.619903 5.167463 4.629962 5.200447 5.930448 44 H 11.464913 6.865110 4.777786 5.186223 7.124161 45 H 4.587563 6.826804 5.993580 7.001205 6.635676 46 H 4.601497 5.589842 4.455328 5.929077 3.817672 47 H 2.673790 8.951767 7.780603 9.068244 8.134856 48 H 2.673132 8.066142 6.689188 8.290311 6.069934 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799589 0.000000 39 H 3.088037 4.628125 2.393977 0.000000 40 H 4.983755 6.205697 5.989700 4.955669 0.000000 41 H 4.457549 6.227714 4.728973 2.502537 4.297242 42 H 6.207361 6.992183 4.582395 5.347795 4.209573 43 H 6.843341 5.656720 6.599128 8.271683 9.361413 44 H 7.147111 8.296637 3.769569 4.603996 6.602412 45 H 7.949999 6.661730 7.479989 9.249010 11.194638 46 H 5.529083 4.944665 4.338199 5.922147 9.465303 47 H 9.687204 8.461157 8.854976 10.690894 13.299176 48 H 7.836201 7.198903 6.441452 8.002401 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129726 0.000000 43 H 10.430334 7.506887 0.000000 44 H 5.508099 4.168238 9.338752 0.000000 45 H 11.601071 9.305338 2.268899 10.390961 0.000000 46 H 8.400476 8.012654 4.772816 7.647604 4.294946 47 H 13.148242 11.264275 4.704696 11.663040 2.461866 48 H 10.447020 10.245175 6.322065 9.321000 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876821362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000001 -0.000003 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1536 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000573 -0.000003054 -0.000001846 2 9 0.000000359 -0.000002401 -0.000000267 3 9 -0.000000218 0.000001258 0.000000205 4 8 -0.000000315 0.000001299 0.000000629 5 7 0.000000035 -0.000001158 0.000003020 6 7 0.000000091 -0.000000381 -0.000001330 7 7 -0.000000258 0.000000257 0.000003725 8 7 -0.000000020 -0.000001255 0.000005113 9 7 -0.000000371 0.000002811 -0.000000576 10 6 0.000000059 -0.000000082 0.000000204 11 6 0.000000113 -0.000000382 -0.000001623 12 6 0.000000198 -0.000001444 0.000001407 13 6 -0.000000115 0.000000361 0.000000328 14 6 -0.000000023 0.000001088 -0.000002750 15 6 0.000000280 -0.000001134 -0.000001839 16 6 0.000000254 -0.000000930 -0.000000107 17 6 -0.000000411 0.000001932 0.000000372 18 6 0.000000419 -0.000000955 -0.000001406 19 6 -0.000000018 -0.000000617 -0.000000190 20 6 -0.000000338 0.000002277 0.000000467 21 6 -0.000000030 -0.000001857 0.000003697 22 6 0.000000606 -0.000002888 -0.000001936 23 6 -0.000000134 0.000000981 0.000000337 24 6 0.000000072 -0.000000336 -0.000001356 25 6 -0.000000362 0.000000077 0.000005172 26 6 0.000000214 -0.000001143 -0.000001721 27 6 -0.000000131 0.000001334 -0.000000817 28 6 0.000000183 -0.000000376 -0.000001509 29 6 -0.000000374 0.000002112 -0.000000621 30 6 -0.000000165 0.000001301 -0.000000873 31 6 -0.000000249 0.000002015 -0.000000817 32 1 0.000000329 -0.000001462 -0.000002068 33 1 0.000000036 -0.000001336 0.000001593 34 1 0.000000311 -0.000002591 0.000000947 35 1 -0.000000141 0.000002021 -0.000002438 36 1 -0.000000051 0.000001468 -0.000002781 37 1 0.000000180 0.000000679 -0.000004072 38 1 -0.000000298 0.000001605 0.000001780 39 1 -0.000000486 0.000002888 0.000000656 40 1 0.000000300 -0.000001612 -0.000000240 41 1 -0.000000583 0.000003480 0.000000709 42 1 0.000000271 -0.000003184 0.000003261 43 1 0.000000719 -0.000003706 -0.000001886 44 1 -0.000000542 0.000001012 0.000006062 45 1 0.000000507 -0.000002381 -0.000002117 46 1 -0.000000239 0.000001986 -0.000000537 47 1 0.000000272 -0.000000990 -0.000001755 48 1 -0.000000510 0.000003411 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000044 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 49 DE= -6.64D-11 DEPred=-1.13D-10 R= 5.90D-01 Trust test= 5.90D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00085 0.00268 0.00394 0.00491 0.00546 Eigenvalues --- 0.00858 0.00939 0.01277 0.01465 0.01510 Eigenvalues --- 0.01587 0.01826 0.01933 0.02095 0.02108 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02199 Eigenvalues --- 0.02202 0.02207 0.02213 0.02236 0.02249 Eigenvalues --- 0.02270 0.02273 0.02283 0.02327 0.02406 Eigenvalues --- 0.02485 0.02510 0.02531 0.02803 0.04049 Eigenvalues --- 0.04876 0.05154 0.05280 0.05641 0.05653 Eigenvalues --- 0.05719 0.05827 0.06666 0.06911 0.07094 Eigenvalues --- 0.07782 0.08429 0.08467 0.09242 0.12527 Eigenvalues --- 0.14215 0.14794 0.15884 0.15952 0.15962 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16017 0.16076 0.16119 0.16272 0.17280 Eigenvalues --- 0.17483 0.19379 0.20386 0.21066 0.22035 Eigenvalues --- 0.22502 0.22748 0.23410 0.23904 0.24086 Eigenvalues --- 0.24331 0.24505 0.24891 0.24995 0.25009 Eigenvalues --- 0.25323 0.25533 0.25988 0.26953 0.27596 Eigenvalues --- 0.28231 0.29243 0.29607 0.30667 0.31483 Eigenvalues --- 0.32638 0.33666 0.33901 0.34099 0.34541 Eigenvalues --- 0.34561 0.34607 0.34686 0.35001 0.35138 Eigenvalues --- 0.35471 0.35493 0.35516 0.35578 0.35628 Eigenvalues --- 0.35682 0.35740 0.35945 0.36081 0.36347 Eigenvalues --- 0.37158 0.39809 0.40562 0.42112 0.42462 Eigenvalues --- 0.42972 0.43328 0.44400 0.45905 0.46065 Eigenvalues --- 0.46727 0.46840 0.47305 0.47518 0.47691 Eigenvalues --- 0.48069 0.48947 0.49525 0.50752 0.52610 Eigenvalues --- 0.53125 0.53338 0.54857 0.56846 0.60691 Eigenvalues --- 0.63803 0.66462 1.29480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.31559253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76080 0.23920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 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-0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 0.00000 -3.13327 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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 0.000011 0.000004 NO Predicted change in Energy=-1.022410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554419 2.612617 2 9 0 -3.554104 -0.918746 1.742608 3 9 0 -6.940547 -0.985274 -1.485643 4 8 0 -0.784114 0.303303 -1.225331 5 7 0 -2.199461 2.004268 0.782240 6 7 0 1.568148 -1.038740 0.239118 7 7 0 -1.991281 2.741561 -0.328083 8 7 0 -3.824343 3.467291 0.764420 9 7 0 8.693690 0.786814 -1.728493 10 6 0 -1.506138 -0.181089 -0.119024 11 6 0 -0.868132 -1.540065 0.288632 12 6 0 -1.384155 0.833179 1.043649 13 6 0 -2.976525 -0.398001 -0.489640 14 6 0 -0.782425 -2.491879 -0.907147 15 6 0 0.497501 -1.352358 0.898678 16 6 0 -3.934370 -0.761364 0.455053 17 6 0 -3.421657 -0.240911 -1.802849 18 6 0 2.667397 -0.934176 1.067759 19 6 0 -5.270293 -0.964679 0.156693 20 6 0 -4.753943 -0.436101 -2.156026 21 6 0 -3.301358 2.439527 1.411867 22 6 0 2.413733 -1.176041 2.390430 23 6 0 -5.653381 -0.794674 -1.165167 24 6 0 3.971995 -0.574264 0.481012 25 6 0 -2.989388 3.607824 -0.294022 26 6 0 5.156440 -0.667294 1.223911 27 6 0 4.031437 -0.129800 -0.846029 28 6 0 6.373267 -0.316090 0.661467 29 6 0 5.243946 0.222402 -1.419619 30 6 0 6.418296 0.131047 -0.664587 31 6 0 7.678711 0.494301 -1.254003 32 1 0 -1.521197 -1.971807 1.054349 33 1 0 -0.339198 1.142127 1.125803 34 1 0 -1.713611 0.407246 1.991252 35 1 0 -0.121854 -2.073027 -1.666955 36 1 0 -1.771677 -2.649998 -1.342624 37 1 0 -0.383980 -3.456959 -0.587168 38 1 0 -1.023637 1.239217 -1.344008 39 1 0 -2.696364 0.033120 -2.559919 40 1 0 -5.980226 -1.242328 0.925500 41 1 0 -5.096636 -0.315152 -3.176439 42 1 0 -3.668930 1.986823 2.322307 43 1 0 3.092684 -1.145379 3.229622 44 1 0 -3.111377 4.364562 -1.055518 45 1 0 5.134142 -1.028109 2.246450 46 1 0 3.113989 -0.062452 -1.418663 47 1 0 7.288002 -0.391230 1.238452 48 1 0 5.287289 0.568609 -2.446151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533274 4.239683 6.295225 0.000000 5 N 4.974410 3.361751 6.046367 2.987781 0.000000 6 N 2.561299 5.339695 8.681909 3.078770 4.873372 7 N 5.886129 4.486426 6.302736 2.864858 1.348984 8 N 7.043148 4.501911 5.882079 4.817980 2.186549 9 N 9.345892 12.843906 15.736220 9.503458 11.244853 10 C 3.802855 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569212 2.875145 6.370053 2.406053 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827084 14 C 3.953728 4.144654 6.366080 2.813234 5.007730 15 C 1.744948 4.161219 7.819481 2.982476 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754329 3.635557 18 C 2.535283 6.258014 9.941583 4.324644 5.692300 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595017 21 C 5.818019 3.383971 5.776549 4.225493 1.341662 22 C 1.715563 6.008407 10.127334 5.048605 5.829425 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638878 11.095956 5.128577 6.695255 25 C 7.008531 4.995658 6.174801 4.080494 2.086557 26 C 4.699586 8.729596 12.400802 6.498540 7.838469 27 C 4.972452 8.053813 11.023854 4.849843 6.784511 28 C 6.074762 10.004237 13.502426 7.427769 8.882021 29 C 6.290036 9.418470 12.244375 6.031732 7.964141 30 C 6.756562 10.312391 13.430524 7.226258 8.936889 31 C 8.190393 11.711213 14.695765 8.465028 10.198263 32 H 2.790080 2.390680 6.065819 3.303992 4.042679 33 H 3.267990 3.868238 7.411025 2.535628 2.078918 34 H 3.213942 2.281993 6.430301 3.349803 2.061125 35 H 4.399201 4.973713 6.907290 2.506105 5.190312 36 H 4.819700 3.961432 5.432217 3.116252 5.134222 37 H 3.893082 4.681887 7.064351 3.834961 5.915762 38 H 5.159813 4.537320 6.322836 0.973340 2.547312 39 H 6.417861 4.489265 4.494917 2.347515 3.911824 40 H 6.950553 2.580395 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773589 5.426276 42 H 5.674320 2.965058 5.834151 4.872591 2.128720 43 H 2.451873 6.814863 11.087158 6.080695 6.626971 44 H 7.964938 5.994902 6.593049 4.683889 3.127289 45 H 4.425598 8.703530 12.638373 6.989397 8.069756 46 H 4.903153 7.429020 10.097018 3.919995 6.111305 47 H 6.776311 10.866633 14.499144 8.468273 9.795840 48 H 7.116032 9.895866 12.363539 6.198606 8.278590 6 7 8 9 10 6 N 0.000000 7 N 5.223211 0.000000 8 N 7.046930 2.253966 0.000000 9 N 7.614295 10.952205 13.042267 0.000000 10 C 3.211707 2.970009 4.411941 10.371293 0.000000 11 C 2.487817 4.469242 5.834310 10.045476 1.555651 12 C 3.587122 2.427380 3.601532 10.452267 1.547717 13 C 4.647115 3.294488 4.151138 11.795442 1.531810 14 C 2.991777 5.402365 6.896312 10.060875 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513734 4.081590 4.241384 12.908626 2.561756 17 C 5.450166 3.621609 4.528112 12.159086 2.551089 18 C 1.380554 6.096122 7.849052 6.862728 4.403861 19 C 6.839338 4.972237 4.701325 14.199101 3.854723 20 C 6.787394 4.590339 4.962825 13.509890 3.842218 21 C 6.098013 2.198852 1.322498 12.508977 3.526198 22 C 2.315602 6.491693 7.944687 7.762485 4.759484 23 C 7.360846 5.159132 5.023249 14.444960 4.320940 24 C 2.460231 6.870953 8.786204 5.387843 5.524905 25 C 6.530385 1.322040 1.355434 12.104136 4.072655 26 C 3.739470 8.069628 9.897494 4.831486 6.813943 27 C 2.841040 6.692243 8.788964 4.832756 5.585329 28 C 4.877476 8.960698 10.877308 3.508941 7.919117 29 C 4.225326 7.738613 9.875890 3.509230 6.886072 30 C 5.070406 8.811867 10.866657 2.596025 7.949322 31 C 6.474458 9.970770 12.051264 1.157967 9.279320 32 H 3.328553 4.934363 5.913741 10.940663 2.140959 33 H 3.029910 2.720543 4.205143 9.479784 2.159223 34 H 3.991339 3.302339 3.914612 11.058593 2.200557 35 H 2.749358 5.335503 7.093316 9.268025 2.809228 36 H 4.031437 5.490577 6.787806 11.021999 2.768252 37 H 3.215794 6.408759 7.849084 10.085451 3.494241 38 H 3.796409 2.055597 4.153763 9.735447 1.936663 39 H 5.212442 3.579649 4.910917 11.445203 2.724057 40 H 7.582250 5.775338 5.182113 15.049416 4.715371 41 H 7.523892 5.205752 5.608563 13.909852 4.717778 42 H 6.396929 3.226252 2.154750 13.064585 3.916326 43 H 3.358377 7.322040 8.671748 7.725771 5.769961 44 H 7.264276 2.101882 2.150719 12.353655 4.910881 45 H 4.092165 8.462287 10.132103 5.636000 7.099735 46 H 2.467995 5.925845 8.084887 5.652460 4.800907 47 H 5.842488 9.918342 11.772727 3.488053 8.900775 48 H 4.860685 7.885780 10.086227 3.488010 7.219988 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420317 5.879356 4.269423 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797853 2.528162 3.431153 6.003467 5.391946 22 C 3.914168 4.502748 6.160766 4.777120 2.434822 23 C 5.056456 5.074944 2.789130 5.164619 6.511821 24 C 4.939293 5.566489 7.018202 5.311191 3.584967 25 C 5.598212 3.473441 4.010619 6.515596 6.179347 26 C 6.158891 6.712920 8.315882 6.568154 4.720255 27 C 5.223225 5.816085 7.022141 5.362501 4.126421 28 C 7.353569 7.851400 9.420741 7.641893 5.971159 29 C 6.586494 7.097356 8.296138 6.629261 5.512088 30 C 7.536131 8.018060 9.411331 7.667396 6.300801 31 C 8.920028 9.355725 10.719818 8.979332 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721354 1.089914 2.897965 4.203897 3.029677 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722883 38 H 3.227089 2.448621 2.687787 3.764321 3.749635 39 H 3.732504 3.917612 2.133169 3.573575 4.907363 40 H 5.160209 5.044359 3.426038 5.651293 6.478717 41 H 5.602444 5.736751 3.423540 5.338562 6.998338 42 H 4.941583 2.861129 3.751514 6.230575 5.525939 43 H 4.949067 5.360528 7.157288 5.826010 3.494441 44 H 6.457825 4.456508 4.797958 7.242708 7.037475 45 H 6.334228 6.884717 8.582898 6.862475 4.839429 46 H 4.577716 5.205615 6.170092 4.620153 3.725578 47 H 8.291230 8.760333 10.408979 8.610930 6.866594 48 H 7.057957 7.533716 8.547098 6.969689 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767391 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400279 4.187316 6.864861 4.128048 4.807192 22 C 6.649516 7.246367 1.368322 8.004905 8.520173 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745530 1.475054 9.256214 9.116746 25 C 4.532539 4.156463 7.381289 5.129664 4.788950 26 C 9.123750 9.106417 2.508175 10.485425 10.473448 27 C 8.096034 7.515082 2.483990 9.392798 8.887790 28 C 10.319314 10.100447 3.778964 11.672529 11.479001 29 C 9.419325 8.686438 3.763419 10.697810 10.046577 30 C 10.451204 9.912551 4.266727 11.768526 11.285608 31 C 11.805135 11.138220 5.704769 13.107074 12.500007 32 H 2.765454 3.843349 4.315227 3.984446 4.807863 33 H 4.122917 4.471169 3.654315 5.449174 5.722864 34 H 2.942334 4.211025 4.673915 4.230575 5.211023 35 H 4.556167 3.776746 4.068853 5.573199 4.937101 36 H 3.387599 2.956000 5.334733 4.162759 3.802220 37 H 4.577961 4.587845 4.291168 5.535417 5.539266 38 H 3.963750 2.855139 4.915688 5.014315 4.169082 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333111 4.694769 7.089088 3.995699 5.206081 43 H 7.564733 8.281332 2.213397 8.911505 9.543470 44 H 5.406871 4.676020 8.122756 5.876324 5.191869 45 H 9.247603 9.498326 2.735501 10.612416 10.840041 46 H 7.326572 6.549360 2.672384 8.578574 7.911237 47 H 11.255769 11.134132 4.655525 12.617837 12.511312 48 H 9.758320 8.770114 4.633547 10.981271 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757433 8.824174 0.000000 24 C 7.927868 2.536965 9.767617 0.000000 25 C 2.091005 7.699700 5.218979 8.157904 0.000000 26 C 9.012325 3.023579 11.071411 1.401236 9.323909 27 C 8.091317 3.766464 9.712857 1.400757 7.972862 28 C 10.087363 4.405308 12.173984 2.421843 10.196537 29 C 9.271201 4.947951 10.947645 2.421763 8.973062 30 C 10.203548 5.203665 12.117463 2.791818 10.036424 31 C 11.465282 6.617547 13.394552 4.229876 11.154547 32 H 4.770394 4.231079 4.835994 5.697105 5.925030 33 H 3.246455 3.814684 6.102482 4.684884 3.888326 34 H 2.643254 4.438593 5.189353 5.964084 4.134463 35 H 6.320722 4.867870 5.699453 4.860006 6.509974 36 H 5.985851 5.798785 4.305966 6.373703 6.460861 37 H 6.875738 4.679303 5.931983 5.331553 7.535598 38 H 3.771420 5.620944 5.059963 5.619230 3.252222 39 H 4.683150 7.216725 3.372613 7.354128 4.242483 40 H 4.579186 8.521090 2.162894 9.984517 5.827206 41 H 5.644806 9.388121 2.141289 9.781828 5.304579 42 H 1.081180 6.856176 4.882340 8.266394 3.151920 43 H 7.552453 1.079888 9.794428 2.941805 8.485317 44 H 3.135258 8.549836 5.752523 8.770809 1.080467 45 H 9.158531 2.728230 11.316549 2.161789 9.692142 46 H 7.445030 4.029842 8.801544 2.146367 7.210198 47 H 10.962563 5.069662 13.168885 3.406335 11.133987 48 H 9.599453 5.890131 11.099447 3.406530 9.075895 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151111 8.075786 7.530089 8.391203 33 H 5.786680 4.960682 6.884706 6.204560 7.063391 34 H 6.995788 6.429942 8.227340 7.750858 8.559069 35 H 6.180095 4.658313 7.120040 5.841402 6.973969 36 H 7.649642 6.346190 8.706527 7.581265 8.675805 37 H 6.462081 5.534700 7.555430 6.775266 7.690951 38 H 6.958616 5.260794 7.820172 6.349978 7.554602 39 H 8.744969 6.944586 9.631068 8.024004 9.310150 40 H 11.155494 10.227875 12.390981 11.559717 12.575288 41 H 11.163004 9.422679 12.094965 10.502524 11.794157 42 H 9.281054 8.591513 10.435876 9.826218 10.682582 43 H 2.917281 4.303904 4.247984 5.302282 5.277672 44 H 9.943449 8.441739 10.715176 9.332818 10.435044 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388684 3.331488 0.000000 34 H 9.937553 2.564118 1.782712 0.000000 35 H 8.222562 3.061683 4.264264 4.697650 0.000000 36 H 9.960136 2.503631 4.746087 4.523809 1.777639 37 H 9.003561 2.488678 4.907939 4.832002 1.774801 38 H 8.734635 4.038609 2.564732 3.506024 3.447965 39 H 10.467105 4.296939 4.513389 4.671074 3.444029 40 H 13.940326 4.520142 6.127557 4.696906 6.459985 41 H 12.944515 5.781681 6.577702 6.218661 5.487907 42 H 11.991104 4.678806 3.637616 2.535337 6.706589 43 H 6.619901 5.167465 4.629962 5.200449 5.930451 44 H 11.464917 6.865114 4.777785 5.186223 7.124159 45 H 4.587563 6.826801 5.993599 7.001221 6.635668 46 H 4.601497 5.589846 4.455313 5.929069 3.817688 47 H 2.673790 8.951765 7.780620 9.068258 8.134851 48 H 2.673132 8.066146 6.689181 8.290307 6.069944 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799587 0.000000 39 H 3.088037 4.628122 2.393977 0.000000 40 H 4.983754 6.205701 5.989701 4.955669 0.000000 41 H 4.457548 6.227712 4.728973 2.502537 4.297242 42 H 6.207367 6.992189 4.582397 5.347801 4.209582 43 H 6.843341 5.656720 6.599128 8.271682 9.361414 44 H 7.147117 8.296640 3.769571 4.604004 6.602419 45 H 7.949988 6.661709 7.480000 9.249012 11.194641 46 H 5.529096 4.944679 4.338186 5.922146 9.465303 47 H 9.687196 8.461140 8.854987 10.690896 13.299180 48 H 7.836211 7.198911 6.441445 8.002401 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129734 0.000000 43 H 10.430333 7.506886 0.000000 44 H 5.508110 4.168238 9.338750 0.000000 45 H 11.601071 9.305356 2.268905 10.390981 0.000000 46 H 8.400476 8.012639 4.772812 7.647582 4.294946 47 H 13.148243 11.264290 4.704698 11.663059 2.461866 48 H 10.447022 10.245164 6.322060 9.320983 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871984328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000629 -0.000003237 -0.000001873 2 9 0.000000402 -0.000002433 -0.000000349 3 9 -0.000000243 0.000001273 0.000000224 4 8 -0.000000290 0.000001484 0.000000657 5 7 -0.000000060 -0.000001098 0.000002882 6 7 0.000000135 -0.000000160 -0.000001460 7 7 -0.000000241 0.000000247 0.000004020 8 7 -0.000000236 -0.000001175 0.000005138 9 7 -0.000000366 0.000002763 -0.000000600 10 6 -0.000000040 0.000000007 0.000000210 11 6 0.000000132 -0.000000385 -0.000001614 12 6 0.000000106 -0.000001374 0.000001373 13 6 -0.000000119 0.000000340 0.000000199 14 6 0.000000012 0.000001024 -0.000002816 15 6 0.000000314 -0.000001054 -0.000001658 16 6 0.000000209 -0.000000843 -0.000000090 17 6 -0.000000304 0.000001929 0.000000519 18 6 0.000000261 -0.000001203 -0.000001564 19 6 0.000000079 -0.000000620 -0.000000079 20 6 -0.000000371 0.000002265 0.000000475 21 6 0.000000219 -0.000002146 0.000003739 22 6 0.000000524 -0.000002710 -0.000001798 23 6 -0.000000141 0.000000957 0.000000239 24 6 0.000000118 -0.000000311 -0.000001354 25 6 -0.000000262 0.000000006 0.000004945 26 6 0.000000285 -0.000001118 -0.000001684 27 6 -0.000000161 0.000001298 -0.000000816 28 6 0.000000148 -0.000000283 -0.000001553 29 6 -0.000000204 0.000002079 -0.000000597 30 6 -0.000000067 0.000001309 -0.000000976 31 6 -0.000000442 0.000002046 -0.000000683 32 1 0.000000354 -0.000001455 -0.000002011 33 1 0.000000109 -0.000001430 0.000001570 34 1 0.000000358 -0.000002603 0.000000921 35 1 -0.000000165 0.000002000 -0.000002397 36 1 -0.000000048 0.000001483 -0.000002782 37 1 0.000000158 0.000000667 -0.000004051 38 1 -0.000000315 0.000001522 0.000001834 39 1 -0.000000509 0.000002899 0.000000669 40 1 0.000000273 -0.000001614 -0.000000259 41 1 -0.000000591 0.000003484 0.000000697 42 1 0.000000266 -0.000003139 0.000003239 43 1 0.000000688 -0.000003722 -0.000001884 44 1 -0.000000557 0.000001069 0.000006036 45 1 0.000000496 -0.000002337 -0.000002117 46 1 -0.000000269 0.000001913 -0.000000572 47 1 0.000000246 -0.000000948 -0.000001743 48 1 -0.000000520 0.000003336 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006036 RMS 0.000001653 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 0.000000050 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 50 DE= 1.73D-11 DEPred=-1.02D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00052 0.00286 0.00416 0.00511 0.00567 Eigenvalues --- 0.00861 0.00937 0.01298 0.01489 0.01511 Eigenvalues --- 0.01584 0.01826 0.01938 0.02094 0.02109 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02200 Eigenvalues --- 0.02201 0.02207 0.02213 0.02236 0.02252 Eigenvalues --- 0.02272 0.02276 0.02284 0.02328 0.02429 Eigenvalues --- 0.02486 0.02510 0.02546 0.02807 0.04047 Eigenvalues --- 0.04879 0.05154 0.05279 0.05641 0.05655 Eigenvalues --- 0.05720 0.05832 0.06810 0.07018 0.07171 Eigenvalues --- 0.07820 0.08434 0.08489 0.09233 0.12572 Eigenvalues --- 0.14352 0.15015 0.15927 0.15947 0.15973 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16008 Eigenvalues --- 0.16018 0.16082 0.16138 0.16294 0.17300 Eigenvalues --- 0.17520 0.19579 0.20432 0.21147 0.22034 Eigenvalues --- 0.22501 0.22726 0.23423 0.23948 0.24074 Eigenvalues --- 0.24335 0.24504 0.24898 0.24997 0.25036 Eigenvalues --- 0.25320 0.25538 0.25989 0.26983 0.27585 Eigenvalues --- 0.28401 0.29272 0.29630 0.30686 0.31502 Eigenvalues --- 0.32642 0.33718 0.33908 0.34114 0.34552 Eigenvalues --- 0.34564 0.34627 0.34680 0.35010 0.35159 Eigenvalues --- 0.35469 0.35488 0.35532 0.35576 0.35630 Eigenvalues --- 0.35683 0.35744 0.35944 0.36084 0.36360 Eigenvalues --- 0.37173 0.39738 0.40618 0.42116 0.42487 Eigenvalues --- 0.43069 0.43433 0.44471 0.45908 0.46154 Eigenvalues --- 0.46731 0.46874 0.47304 0.47558 0.47688 Eigenvalues --- 0.48054 0.49134 0.49525 0.50876 0.52605 Eigenvalues --- 0.53081 0.53441 0.54892 0.56868 0.60794 Eigenvalues --- 0.63799 0.66728 1.29444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.51674147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35718 0.64282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89349 0.00000 -0.00000 0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 -0.00000 0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 0.00000 2.15999 A42 2.12734 0.00000 -0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 0.00000 2.11484 A50 2.12608 0.00000 -0.00000 0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 -0.00000 0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A54 1.92533 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.332109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554421 2.612615 2 9 0 -3.554104 -0.918749 1.742607 3 9 0 -6.940547 -0.985270 -1.485644 4 8 0 -0.784113 0.303306 -1.225330 5 7 0 -2.199462 2.004266 0.782244 6 7 0 1.568148 -1.038741 0.239117 7 7 0 -1.991281 2.741562 -0.328078 8 7 0 -3.824346 3.467288 0.764424 9 7 0 8.693691 0.786811 -1.728494 10 6 0 -1.506138 -0.181088 -0.119024 11 6 0 -0.868132 -1.540065 0.288630 12 6 0 -1.384156 0.833177 1.043651 13 6 0 -2.976524 -0.397999 -0.489640 14 6 0 -0.782425 -2.491877 -0.907151 15 6 0 0.497501 -1.352359 0.898676 16 6 0 -3.934370 -0.761365 0.455052 17 6 0 -3.421657 -0.240907 -1.802848 18 6 0 2.667398 -0.934176 1.067758 19 6 0 -5.270292 -0.964679 0.156692 20 6 0 -4.753943 -0.436095 -2.156026 21 6 0 -3.301360 2.439523 1.411870 22 6 0 2.413733 -1.176042 2.390429 23 6 0 -5.653381 -0.794671 -1.165168 24 6 0 3.971996 -0.574265 0.481012 25 6 0 -2.989389 3.607824 -0.294017 26 6 0 5.156438 -0.667279 1.223916 27 6 0 4.031439 -0.129816 -0.846035 28 6 0 6.373265 -0.316075 0.661471 29 6 0 5.243949 0.222385 -1.419625 30 6 0 6.418296 0.131045 -0.664588 31 6 0 7.678712 0.494299 -1.254004 32 1 0 -1.521197 -1.971808 1.054347 33 1 0 -0.339198 1.142126 1.125806 34 1 0 -1.713611 0.407243 1.991253 35 1 0 -0.121854 -2.073023 -1.666958 36 1 0 -1.771676 -2.649995 -1.342628 37 1 0 -0.383979 -3.456957 -0.587173 38 1 0 -1.023636 1.239220 -1.344005 39 1 0 -2.696364 0.033126 -2.559918 40 1 0 -5.980226 -1.242330 0.925497 41 1 0 -5.096636 -0.315144 -3.176439 42 1 0 -3.668933 1.986817 2.322309 43 1 0 3.092683 -1.145379 3.229622 44 1 0 -3.111379 4.364562 -1.055512 45 1 0 5.134139 -1.028081 2.246459 46 1 0 3.113993 -0.062480 -1.418672 47 1 0 7.287998 -0.391204 1.238461 48 1 0 5.287294 0.568579 -2.446161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533273 4.239683 6.295225 0.000000 5 N 4.974409 3.361752 6.046365 2.987781 0.000000 6 N 2.561299 5.339695 8.681909 3.078770 4.873373 7 N 5.886127 4.486427 6.302735 2.864858 1.348984 8 N 7.043147 4.501910 5.882073 4.817979 2.186549 9 N 9.345892 12.843907 15.736220 9.503458 11.244855 10 C 3.802854 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569210 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953729 4.144653 6.366081 2.813234 5.007730 15 C 1.744948 4.161218 7.819482 2.982476 4.307447 16 C 5.222681 1.351728 3.585183 3.725765 3.281109 17 C 6.218364 3.612100 3.610718 2.754329 3.635556 18 C 2.535283 6.258014 9.941583 4.324644 5.692300 19 C 6.533477 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595016 21 C 5.818018 3.383971 5.776545 4.225492 1.341662 22 C 1.715563 6.008407 10.127334 5.048604 5.829424 23 C 7.477915 3.588525 1.340086 4.991887 4.853455 24 C 3.981457 7.638879 11.095956 5.128577 6.695256 25 C 7.008529 4.995658 6.174798 4.080493 2.086557 26 C 4.699586 8.729595 12.400802 6.498538 7.838462 27 C 4.972452 8.053816 11.023855 4.849846 6.784521 28 C 6.074762 10.004235 13.502426 7.427767 8.882016 29 C 6.290037 9.418473 12.244375 6.031735 7.964150 30 C 6.756562 10.312391 13.430524 7.226258 8.936891 31 C 8.190393 11.711214 14.695765 8.465029 10.198265 32 H 2.790081 2.390679 6.065820 3.303992 4.042679 33 H 3.267988 3.868238 7.411025 2.535628 2.078918 34 H 3.213940 2.281994 6.430301 3.349803 2.061125 35 H 4.399202 4.973713 6.907290 2.506105 5.190312 36 H 4.819700 3.961431 5.432218 3.116252 5.134222 37 H 3.893083 4.681887 7.064352 3.834961 5.915762 38 H 5.159811 4.537320 6.322836 0.973340 2.547312 39 H 6.417861 4.489265 4.494917 2.347515 3.911823 40 H 6.950553 2.580395 2.608045 5.832207 4.985488 41 H 8.324262 5.190448 2.589954 4.773589 5.426274 42 H 5.674319 2.965056 5.834146 4.872590 2.128720 43 H 2.451873 6.814863 11.087158 6.080693 6.626969 44 H 7.964936 5.994902 6.593045 4.683888 3.127289 45 H 4.425598 8.703527 12.638373 6.989394 8.069743 46 H 4.903153 7.429024 10.097020 3.920002 6.111324 47 H 6.776311 10.866630 14.499144 8.468270 9.795831 48 H 7.116033 9.895870 12.363540 6.198611 8.278605 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046931 2.253966 0.000000 9 N 7.614295 10.952208 13.042272 0.000000 10 C 3.211708 2.970009 4.411940 10.371294 0.000000 11 C 2.487818 4.469242 5.834309 10.045476 1.555651 12 C 3.587123 2.427380 3.601532 10.452269 1.547717 13 C 4.647116 3.294488 4.151135 11.795442 1.531810 14 C 2.991776 5.402365 6.896310 10.060873 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513735 4.081591 4.241382 12.908626 2.561756 17 C 5.450166 3.621608 4.528107 12.159086 2.551089 18 C 1.380554 6.096122 7.849053 6.862728 4.403861 19 C 6.839338 4.972237 4.701322 14.199101 3.854723 20 C 6.787394 4.590338 4.962820 13.509890 3.842218 21 C 6.098015 2.198853 1.322498 12.508980 3.526196 22 C 2.315602 6.491691 7.944686 7.762486 4.759483 23 C 7.360847 5.159131 5.023244 14.444960 4.320940 24 C 2.460230 6.870954 8.786206 5.387843 5.524905 25 C 6.530386 1.322040 1.355434 12.104140 4.072654 26 C 3.739471 8.069621 9.897488 4.831486 6.813941 27 C 2.841039 6.692254 8.788976 4.832756 5.585333 28 C 4.877477 8.960692 10.877303 3.508941 7.919115 29 C 4.225325 7.738623 9.875902 3.509230 6.886075 30 C 5.070406 8.811869 10.866661 2.596025 7.949322 31 C 6.474458 9.970772 12.051268 1.157967 9.279321 32 H 3.328553 4.934363 5.913740 10.940663 2.140959 33 H 3.029912 2.720543 4.205143 9.479787 2.159223 34 H 3.991340 3.302339 3.914612 11.058595 2.200557 35 H 2.749357 5.335503 7.093315 9.268024 2.809228 36 H 4.031437 5.490577 6.787804 11.021998 2.768252 37 H 3.215793 6.408759 7.849083 10.085449 3.494241 38 H 3.796410 2.055597 4.153762 9.735448 1.936663 39 H 5.212443 3.579648 4.910913 11.445203 2.724058 40 H 7.582250 5.775338 5.182110 15.049416 4.715371 41 H 7.523892 5.205751 5.608557 13.909851 4.717778 42 H 6.396930 3.226252 2.154750 13.064589 3.916325 43 H 3.358377 7.322038 8.671747 7.725772 5.769960 44 H 7.264277 2.101882 2.150719 12.353658 4.910880 45 H 4.092167 8.462273 10.132089 5.636000 7.099732 46 H 2.467992 5.925865 8.084907 5.652460 4.800913 47 H 5.842489 9.918332 11.772717 3.488053 8.900773 48 H 4.860683 7.885797 10.086246 3.488010 7.219992 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845130 4.493056 17 C 3.547194 3.661643 1.395470 3.582553 4.888083 18 C 3.670710 4.420317 5.879356 4.269423 2.216284 19 C 4.441565 4.372762 2.449539 4.858503 5.828231 20 C 4.721718 4.817100 2.436700 4.643155 6.143973 21 C 4.797852 2.528162 3.431150 6.003466 5.391946 22 C 3.914168 4.502747 6.160765 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939293 5.566490 7.018202 5.311190 3.584967 25 C 5.598211 3.473441 4.010617 6.515595 6.179347 26 C 6.158893 6.712915 8.315880 6.568158 4.720255 27 C 5.223223 5.816093 7.022143 5.362495 4.126421 28 C 7.353570 7.851396 9.420739 7.641897 5.971160 29 C 6.586493 7.097363 8.296139 6.629255 5.512087 30 C 7.536131 8.018062 9.411331 7.667395 6.300801 31 C 8.920027 9.355727 10.719818 8.979331 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640854 34 H 2.721354 1.089914 2.897965 4.203897 3.029677 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687787 3.764321 3.749635 39 H 3.732504 3.917612 2.133169 3.573576 4.907364 40 H 5.160209 5.044359 3.426038 5.651293 6.478717 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941582 2.861129 3.751511 6.230573 5.525939 43 H 4.949067 5.360526 7.157288 5.826011 3.494441 44 H 6.457824 4.456508 4.797957 7.242707 7.037475 45 H 6.334231 6.884707 8.582896 6.862484 4.839430 46 H 4.577713 5.205630 6.170096 4.620140 3.725577 47 H 8.291231 8.760326 10.408977 8.610935 6.866595 48 H 7.057955 7.533727 8.547101 6.969679 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767391 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400277 4.187313 6.864862 4.128045 4.807188 22 C 6.649515 7.246367 1.368322 8.004905 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908622 7.745530 1.475054 9.256214 9.116746 25 C 4.532538 4.156460 7.381289 5.129662 4.788946 26 C 9.123749 9.106416 2.508175 10.485424 10.473447 27 C 8.096036 7.515083 2.483990 9.392799 8.887791 28 C 10.319313 10.100446 3.778964 11.672528 11.479000 29 C 9.419326 8.686439 3.763419 10.697811 10.046577 30 C 10.451205 9.912551 4.266727 11.768526 11.285608 31 C 11.805136 11.138220 5.704769 13.107074 12.500007 32 H 2.765453 3.843349 4.315227 3.984446 4.807864 33 H 4.122917 4.471168 3.654315 5.449174 5.722864 34 H 2.942334 4.211024 4.673916 4.230575 5.211023 35 H 4.556166 3.776747 4.068853 5.573199 4.937101 36 H 3.387598 2.956002 5.334733 4.162760 3.802221 37 H 4.577961 4.587846 4.291168 5.535417 5.539268 38 H 3.963751 2.855139 4.915687 5.014315 4.169082 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333108 4.694765 7.089090 3.995695 5.206077 43 H 7.564732 8.281331 2.213398 8.911504 9.543470 44 H 5.406870 4.676017 8.122756 5.876322 5.191865 45 H 9.247601 9.498325 2.735501 10.612415 10.840041 46 H 7.326575 6.549363 2.672384 8.578577 7.911239 47 H 11.255767 11.134131 4.655525 12.617835 12.511311 48 H 9.758323 8.770116 4.633547 10.981273 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833167 0.000000 23 C 4.757429 8.824174 0.000000 24 C 7.927870 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218976 8.157905 0.000000 26 C 9.012319 3.023578 11.071411 1.401236 9.323901 27 C 8.091328 3.766465 9.712858 1.400757 7.972874 28 C 10.087358 4.405307 12.173983 2.421843 10.196531 29 C 9.271212 4.947952 10.947645 2.421763 8.973073 30 C 10.203552 5.203665 12.117463 2.791818 10.036427 31 C 11.465285 6.617547 13.394552 4.229876 11.154550 32 H 4.770393 4.231079 4.835995 5.697105 5.925029 33 H 3.246456 3.814682 6.102481 4.684885 3.888326 34 H 2.643254 4.438592 5.189352 5.964085 4.134463 35 H 6.320721 4.867871 5.699453 4.860005 6.509973 36 H 5.985849 5.798785 4.305967 6.373703 6.460860 37 H 6.875737 4.679304 5.931984 5.331552 7.535597 38 H 3.771419 5.620943 5.059964 5.619230 3.252221 39 H 4.683147 7.216725 3.372613 7.354128 4.242480 40 H 4.579184 8.521090 2.162894 9.984518 5.827204 41 H 5.644801 9.388120 2.141289 9.781828 5.304575 42 H 1.081180 6.856176 4.882336 8.266396 3.151920 43 H 7.552452 1.079888 9.794427 2.941805 8.485315 44 H 3.135258 8.549834 5.752520 8.770810 1.080467 45 H 9.158519 2.728228 11.316548 2.161789 9.692128 46 H 7.445049 4.029843 8.801546 2.146367 7.210219 47 H 10.962555 5.069661 13.168884 3.406335 11.133975 48 H 9.599469 5.890133 11.099448 3.406530 9.075914 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151110 8.075787 7.530087 8.391202 33 H 5.786674 4.960692 6.884702 6.204569 7.063393 34 H 6.995783 6.429949 8.227337 7.750865 8.559071 35 H 6.180100 4.658306 7.120043 5.841396 6.973968 36 H 7.649646 6.346185 8.706530 7.581259 8.675804 37 H 6.462087 5.534690 7.555435 6.775257 7.690950 38 H 6.958612 5.260801 7.820168 6.349984 7.554602 39 H 8.744968 6.944587 9.631068 8.024005 9.310150 40 H 11.155493 10.227877 12.390981 11.559718 12.575289 41 H 11.163004 9.422679 12.094965 10.502525 11.794157 42 H 9.281049 8.591524 10.435873 9.826228 10.682586 43 H 2.917280 4.303906 4.247983 5.302284 5.277673 44 H 9.943441 8.441752 10.715170 9.332830 10.435046 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388686 3.331488 0.000000 34 H 9.937555 2.564118 1.782712 0.000000 35 H 8.222560 3.061683 4.264264 4.697651 0.000000 36 H 9.960134 2.503631 4.746087 4.523809 1.777639 37 H 9.003559 2.488678 4.907939 4.832002 1.774801 38 H 8.734636 4.038609 2.564732 3.506024 3.447965 39 H 10.467105 4.296940 4.513388 4.671074 3.444030 40 H 13.940326 4.520142 6.127556 4.696906 6.459985 41 H 12.944515 5.781682 6.577701 6.218661 5.487908 42 H 11.991108 4.678805 3.637617 2.535338 6.706588 43 H 6.619902 5.167465 4.629960 5.200448 5.930452 44 H 11.464920 6.865113 4.777785 5.186223 7.124158 45 H 4.587563 6.826804 5.993587 7.001212 6.635676 46 H 4.601497 5.589843 4.455331 5.929081 3.817674 47 H 2.673790 8.951767 7.780612 9.068252 8.134856 48 H 2.673132 8.066143 6.689194 8.290317 6.069934 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799587 0.000000 39 H 3.088038 4.628123 2.393978 0.000000 40 H 4.983754 6.205701 5.989701 4.955669 0.000000 41 H 4.457550 6.227714 4.728973 2.502537 4.297242 42 H 6.207365 6.992187 4.582396 5.347797 4.209578 43 H 6.843342 5.656721 6.599126 8.271681 9.361414 44 H 7.147115 8.296639 3.769570 4.604000 6.602418 45 H 7.949996 6.661722 7.479992 9.249011 11.194640 46 H 5.529085 4.944661 4.338200 5.922148 9.465305 47 H 9.687201 8.461148 8.854981 10.690895 13.299178 48 H 7.836202 7.198897 6.441455 8.002403 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129729 0.000000 43 H 10.430333 7.506885 0.000000 44 H 5.508106 4.168238 9.338748 0.000000 45 H 11.601071 9.305345 2.268901 10.390966 0.000000 46 H 8.400477 8.012656 4.772815 7.647604 4.294946 47 H 13.148243 11.264283 4.704697 11.663047 2.461866 48 H 10.447022 10.245180 6.322063 9.321003 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872817365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000606 -0.000003150 -0.000001861 2 9 0.000000398 -0.000002425 -0.000000338 3 9 -0.000000233 0.000001262 0.000000222 4 8 -0.000000255 0.000001423 0.000000645 5 7 -0.000000043 -0.000001181 0.000002981 6 7 0.000000069 -0.000000176 -0.000001470 7 7 -0.000000272 0.000000250 0.000003872 8 7 -0.000000099 -0.000001229 0.000005113 9 7 -0.000000422 0.000002748 -0.000000572 10 6 0.000000006 0.000000015 0.000000202 11 6 0.000000170 -0.000000436 -0.000001610 12 6 0.000000130 -0.000001425 0.000001369 13 6 -0.000000118 0.000000346 0.000000207 14 6 0.000000007 0.000001033 -0.000002819 15 6 0.000000357 -0.000001046 -0.000001696 16 6 0.000000188 -0.000000847 -0.000000061 17 6 -0.000000336 0.000001930 0.000000465 18 6 0.000000223 -0.000001192 -0.000001573 19 6 0.000000062 -0.000000615 -0.000000104 20 6 -0.000000365 0.000002256 0.000000477 21 6 0.000000111 -0.000002024 0.000003723 22 6 0.000000533 -0.000002751 -0.000001751 23 6 -0.000000136 0.000000962 0.000000259 24 6 0.000000158 -0.000000298 -0.000001340 25 6 -0.000000358 0.000000100 0.000005032 26 6 0.000000282 -0.000001173 -0.000001689 27 6 -0.000000183 0.000001357 -0.000000815 28 6 0.000000135 -0.000000386 -0.000001469 29 6 -0.000000318 0.000002152 -0.000000622 30 6 -0.000000138 0.000001285 -0.000000936 31 6 -0.000000210 0.000002109 -0.000000793 32 1 0.000000345 -0.000001453 -0.000002007 33 1 0.000000136 -0.000001420 0.000001581 34 1 0.000000346 -0.000002604 0.000000931 35 1 -0.000000168 0.000002001 -0.000002397 36 1 -0.000000052 0.000001484 -0.000002782 37 1 0.000000155 0.000000675 -0.000004052 38 1 -0.000000338 0.000001540 0.000001841 39 1 -0.000000498 0.000002898 0.000000673 40 1 0.000000279 -0.000001613 -0.000000253 41 1 -0.000000586 0.000003475 0.000000697 42 1 0.000000286 -0.000003138 0.000003233 43 1 0.000000695 -0.000003730 -0.000001887 44 1 -0.000000544 0.000001047 0.000006048 45 1 0.000000510 -0.000002406 -0.000002153 46 1 -0.000000275 0.000001976 -0.000000555 47 1 0.000000278 -0.000001014 -0.000001765 48 1 -0.000000518 0.000003406 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001655 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 0.000000044 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 51 DE= -1.23D-11 DEPred=-1.33D-11 R= 9.22D-01 Trust test= 9.22D-01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00259 0.00374 0.00489 0.00551 Eigenvalues --- 0.00875 0.00934 0.01269 0.01464 0.01510 Eigenvalues --- 0.01590 0.01825 0.01937 0.02094 0.02108 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02199 Eigenvalues --- 0.02202 0.02207 0.02213 0.02236 0.02250 Eigenvalues --- 0.02272 0.02275 0.02284 0.02328 0.02440 Eigenvalues --- 0.02477 0.02512 0.02542 0.02804 0.04047 Eigenvalues --- 0.04875 0.05165 0.05276 0.05642 0.05652 Eigenvalues --- 0.05719 0.05837 0.06610 0.06885 0.07074 Eigenvalues --- 0.07792 0.08411 0.08460 0.09229 0.12547 Eigenvalues --- 0.14210 0.14838 0.15896 0.15961 0.15964 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16018 0.16080 0.16125 0.16270 0.17278 Eigenvalues --- 0.17445 0.19385 0.20403 0.21133 0.22035 Eigenvalues --- 0.22498 0.22746 0.23408 0.23923 0.24058 Eigenvalues --- 0.24318 0.24445 0.24893 0.24996 0.25009 Eigenvalues --- 0.25314 0.25514 0.25987 0.26926 0.27594 Eigenvalues --- 0.28270 0.29205 0.29598 0.30733 0.31474 Eigenvalues --- 0.32668 0.33658 0.33904 0.34099 0.34538 Eigenvalues --- 0.34560 0.34603 0.34675 0.35000 0.35126 Eigenvalues --- 0.35468 0.35496 0.35524 0.35562 0.35628 Eigenvalues --- 0.35683 0.35733 0.35945 0.36083 0.36345 Eigenvalues --- 0.37146 0.39674 0.40555 0.42113 0.42447 Eigenvalues --- 0.42970 0.43351 0.44362 0.45924 0.46013 Eigenvalues --- 0.46726 0.46836 0.47318 0.47531 0.47686 Eigenvalues --- 0.48052 0.48897 0.49513 0.50708 0.52579 Eigenvalues --- 0.53104 0.53304 0.54868 0.56850 0.60646 Eigenvalues --- 0.63790 0.66504 1.29475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.49861969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50776 0.49224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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=-4.713339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554417 2.612617 2 9 0 -3.554104 -0.918751 1.742606 3 9 0 -6.940545 -0.985273 -1.485646 4 8 0 -0.784113 0.303308 -1.225328 5 7 0 -2.199464 2.004267 0.782244 6 7 0 1.568149 -1.038739 0.239118 7 7 0 -1.991282 2.741563 -0.328077 8 7 0 -3.824352 3.467285 0.764420 9 7 0 8.693692 0.786805 -1.728497 10 6 0 -1.506138 -0.181087 -0.119022 11 6 0 -0.868131 -1.540063 0.288632 12 6 0 -1.384158 0.833179 1.043652 13 6 0 -2.976524 -0.397999 -0.489640 14 6 0 -0.782424 -2.491876 -0.907148 15 6 0 0.497502 -1.352356 0.898678 16 6 0 -3.934370 -0.761366 0.455052 17 6 0 -3.421656 -0.240906 -1.802848 18 6 0 2.667398 -0.934175 1.067759 19 6 0 -5.270292 -0.964681 0.156691 20 6 0 -4.753941 -0.436096 -2.156027 21 6 0 -3.301366 2.439521 1.411867 22 6 0 2.413734 -1.176038 2.390430 23 6 0 -5.653380 -0.794672 -1.165169 24 6 0 3.971996 -0.574265 0.481012 25 6 0 -2.989392 3.607823 -0.294019 26 6 0 5.156440 -0.667286 1.223913 27 6 0 4.031439 -0.129810 -0.846033 28 6 0 6.373267 -0.316084 0.661468 29 6 0 5.243949 0.222390 -1.419624 30 6 0 6.418297 0.131043 -0.664589 31 6 0 7.678713 0.494294 -1.254006 32 1 0 -1.521196 -1.971807 1.054349 33 1 0 -0.339201 1.142128 1.125809 34 1 0 -1.713614 0.407244 1.991254 35 1 0 -0.121854 -2.073021 -1.666956 36 1 0 -1.771675 -2.649995 -1.342625 37 1 0 -0.383977 -3.456955 -0.587170 38 1 0 -1.023635 1.239223 -1.344002 39 1 0 -2.696363 0.033127 -2.559917 40 1 0 -5.980226 -1.242334 0.925496 41 1 0 -5.096634 -0.315144 -3.176439 42 1 0 -3.668940 1.986815 2.322304 43 1 0 3.092684 -1.145375 3.229622 44 1 0 -3.111381 4.364561 -1.055514 45 1 0 5.134142 -1.028093 2.246455 46 1 0 3.113992 -0.062469 -1.418669 47 1 0 7.288001 -0.391218 1.238456 48 1 0 5.287293 0.568589 -2.446159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533272 4.239683 6.295226 0.000000 5 N 4.974409 3.361752 6.046365 2.987780 0.000000 6 N 2.561299 5.339695 8.681909 3.078770 4.873375 7 N 5.886127 4.486429 6.302736 2.864858 1.348984 8 N 7.043149 4.501910 5.882069 4.817977 2.186549 9 N 9.345892 12.843909 15.736220 9.503459 11.244861 10 C 3.802854 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569211 2.875146 6.370052 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827082 14 C 3.953729 4.144651 6.366080 2.813235 5.007729 15 C 1.744948 4.161218 7.819482 2.982475 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281109 17 C 6.218365 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258015 9.941583 4.324643 5.692303 19 C 6.533478 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107542 2.352072 4.143966 4.595014 21 C 5.818020 3.383971 5.776541 4.225490 1.341662 22 C 1.715563 6.008408 10.127334 5.048603 5.829426 23 C 7.477916 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638880 11.095956 5.128577 6.695259 25 C 7.008530 4.995659 6.174796 4.080492 2.086557 26 C 4.699586 8.729597 12.400802 6.498538 7.838469 27 C 4.972452 8.053816 11.023854 4.849845 6.784522 28 C 6.074762 10.004237 13.502426 7.427767 8.882023 29 C 6.290037 9.418473 12.244374 6.031735 7.964151 30 C 6.756562 10.312393 13.430524 7.226258 8.936896 31 C 8.190393 11.711215 14.695764 8.465029 10.198270 32 H 2.790081 2.390678 6.065820 3.303992 4.042679 33 H 3.267988 3.868238 7.411024 2.535628 2.078918 34 H 3.213942 2.281993 6.430300 3.349802 2.061125 35 H 4.399202 4.973711 6.907288 2.506105 5.190311 36 H 4.819700 3.961428 5.432216 3.116254 5.134222 37 H 3.893083 4.681885 7.064351 3.834961 5.915762 38 H 5.159810 4.537320 6.322837 0.973340 2.547311 39 H 6.417861 4.489265 4.494917 2.347515 3.911821 40 H 6.950554 2.580395 2.608045 5.832207 4.985488 41 H 8.324263 5.190448 2.589954 4.773590 5.426273 42 H 5.674322 2.965055 5.834140 4.872589 2.128720 43 H 2.451873 6.814864 11.087159 6.080692 6.626971 44 H 7.964936 5.994904 6.593044 4.683887 3.127289 45 H 4.425598 8.703530 12.638373 6.989394 8.069752 46 H 4.903153 7.429023 10.097018 3.920000 6.111320 47 H 6.776311 10.866633 14.499144 8.468271 9.795840 48 H 7.116032 9.895869 12.363539 6.198610 8.278604 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046932 2.253966 0.000000 9 N 7.614295 10.952211 13.042278 0.000000 10 C 3.211708 2.970009 4.411939 10.371295 0.000000 11 C 2.487817 4.469242 5.834308 10.045476 1.555651 12 C 3.587125 2.427380 3.601532 10.452273 1.547717 13 C 4.647116 3.294489 4.151132 11.795443 1.531810 14 C 2.991776 5.402365 6.896308 10.060871 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513735 4.081592 4.241380 12.908627 2.561756 17 C 5.450166 3.621608 4.528103 12.159086 2.551089 18 C 1.380554 6.096123 7.849056 6.862728 4.403862 19 C 6.839338 4.972238 4.701319 14.199101 3.854723 20 C 6.787394 4.590338 4.962814 13.509889 3.842218 21 C 6.098016 2.198852 1.322498 12.508987 3.526195 22 C 2.315602 6.491691 7.944688 7.762486 4.759483 23 C 7.360846 5.159132 5.023240 14.444960 4.320940 24 C 2.460230 6.870956 8.786210 5.387842 5.524906 25 C 6.530387 1.322039 1.355434 12.104145 4.072653 26 C 3.739470 8.069626 9.897496 4.831486 6.813943 27 C 2.841039 6.692253 8.788977 4.832756 5.585332 28 C 4.877476 8.960697 10.877312 3.508941 7.919117 29 C 4.225325 7.738623 9.875903 3.509230 6.886075 30 C 5.070406 8.811872 10.866666 2.596025 7.949323 31 C 6.474458 9.970776 12.051274 1.157967 9.279322 32 H 3.328553 4.934363 5.913739 10.940663 2.140959 33 H 3.029915 2.720542 4.205144 9.479792 2.159223 34 H 3.991343 3.302339 3.914612 11.058600 2.200556 35 H 2.749357 5.335503 7.093312 9.268022 2.809227 36 H 4.031437 5.490577 6.787801 11.021997 2.768253 37 H 3.215792 6.408759 7.849081 10.085445 3.494241 38 H 3.796409 2.055596 4.153760 9.735449 1.936663 39 H 5.212442 3.579647 4.910908 11.445202 2.724058 40 H 7.582250 5.775340 5.182108 15.049417 4.715371 41 H 7.523892 5.205750 5.608551 13.909850 4.717778 42 H 6.396932 3.226252 2.154750 13.064597 3.916323 43 H 3.358377 7.322037 8.671750 7.725772 5.769960 44 H 7.264277 2.101882 2.150719 12.353663 4.910879 45 H 4.092166 8.462280 10.132100 5.636000 7.099734 46 H 2.467993 5.925860 8.084903 5.652460 4.800912 47 H 5.842489 9.918339 11.772729 3.488053 8.900775 48 H 4.860684 7.885794 10.086244 3.488010 7.219992 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845129 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420320 5.879357 4.269422 2.216284 19 C 4.441564 4.372761 2.449539 4.858502 5.828231 20 C 4.721718 4.817099 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431147 6.003464 5.391947 22 C 3.914168 4.502749 6.160765 4.777120 2.434822 23 C 5.056456 5.074943 2.789130 5.164619 6.511821 24 C 4.939292 5.566493 7.018203 5.311189 3.584966 25 C 5.598210 3.473441 4.010616 6.515594 6.179347 26 C 6.158892 6.712921 8.315881 6.568155 4.720255 27 C 5.223224 5.816094 7.022143 5.362496 4.126421 28 C 7.353569 7.851402 9.420740 7.641894 5.971160 29 C 6.586493 7.097365 8.296139 6.629256 5.512087 30 C 7.536130 8.018066 9.411331 7.667393 6.300801 31 C 8.920027 9.355731 10.719819 8.979329 7.721008 32 H 1.095088 2.808351 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721354 1.089914 2.897964 4.203897 3.029678 35 H 2.159930 4.169749 3.512964 1.090458 2.735953 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764322 3.749633 39 H 3.732505 3.917611 2.133169 3.573577 4.907364 40 H 5.160208 5.044359 3.426038 5.651291 6.478717 41 H 5.602445 5.736750 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751508 6.230571 5.525940 43 H 4.949067 5.360527 7.157288 5.826010 3.494441 44 H 6.457823 4.456508 4.797956 7.242705 7.037474 45 H 6.334229 6.884714 8.582897 6.862479 4.839430 46 H 4.577714 5.205628 6.170094 4.620144 3.725577 47 H 8.291231 8.760333 10.408979 8.610931 6.866594 48 H 7.057955 7.533727 8.547100 6.969681 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767391 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400275 4.187309 6.864865 4.128042 4.807184 22 C 6.649516 7.246367 1.368322 8.004906 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908622 7.745530 1.475054 9.256214 9.116746 25 C 4.532537 4.156457 7.381291 5.129662 4.788943 26 C 9.123750 9.106416 2.508175 10.485425 10.473447 27 C 8.096036 7.515082 2.483990 9.392799 8.887790 28 C 10.319315 10.100446 3.778964 11.672529 11.479000 29 C 9.419326 8.686438 3.763419 10.697811 10.046576 30 C 10.451206 9.912550 4.266727 11.768527 11.285608 31 C 11.805136 11.138219 5.704769 13.107074 12.500006 32 H 2.765453 3.843350 4.315227 3.984447 4.807865 33 H 4.122917 4.471168 3.654318 5.449174 5.722864 34 H 2.942333 4.211024 4.673919 4.230575 5.211022 35 H 4.556164 3.776745 4.068853 5.573197 4.937100 36 H 3.387596 2.956002 5.334732 4.162757 3.802221 37 H 4.577960 4.587846 4.291166 5.535416 5.539268 38 H 3.963751 2.855140 4.915687 5.014316 4.169084 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400266 1.083194 42 H 3.333104 4.694761 7.089094 3.995690 5.206071 43 H 7.564733 8.281331 2.213398 8.911505 9.543470 44 H 5.406870 4.676014 8.122757 5.876322 5.191863 45 H 9.247603 9.498325 2.735501 10.612416 10.840041 46 H 7.326574 6.549361 2.672384 8.578576 7.911237 47 H 11.255769 11.134131 4.655525 12.617837 12.511311 48 H 9.758323 8.770115 4.633547 10.981272 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757425 8.824174 0.000000 24 C 7.927874 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218974 8.157908 0.000000 26 C 9.012328 3.023579 11.071411 1.401236 9.323908 27 C 8.091329 3.766465 9.712858 1.400757 7.972873 28 C 10.087367 4.405308 12.173984 2.421843 10.196538 29 C 9.271214 4.947952 10.947645 2.421763 8.973074 30 C 10.203558 5.203665 12.117463 2.791818 10.036431 31 C 11.465292 6.617547 13.394552 4.229876 11.154555 32 H 4.770392 4.231079 4.835995 5.697104 5.925028 33 H 3.246456 3.814684 6.102481 4.684889 3.888326 34 H 2.643254 4.438595 5.189351 5.964089 4.134463 35 H 6.320719 4.867871 5.699451 4.860005 6.509971 36 H 5.985846 5.798785 4.305966 6.373702 6.460858 37 H 6.875735 4.679303 5.931984 5.331550 7.535596 38 H 3.771417 5.620941 5.059965 5.619230 3.252220 39 H 4.683143 7.216725 3.372613 7.354128 4.242476 40 H 4.579181 8.521091 2.162894 9.984518 5.827205 41 H 5.644796 9.388120 2.141289 9.781828 5.304571 42 H 1.081180 6.856180 4.882330 8.266402 3.151920 43 H 7.552456 1.079887 9.794428 2.941805 8.485316 44 H 3.135258 8.549834 5.752519 8.770812 1.080467 45 H 9.158530 2.728229 11.316549 2.161789 9.692137 46 H 7.445046 4.029842 8.801545 2.146367 7.210214 47 H 10.962566 5.069662 13.168885 3.406335 11.133985 48 H 9.599469 5.890132 11.099447 3.406530 9.075911 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151110 8.075786 7.530087 8.391202 33 H 5.786681 4.960694 6.884709 6.204571 7.063398 34 H 6.995790 6.429951 8.227344 7.750867 8.559075 35 H 6.180097 4.658307 7.120041 5.841397 6.973967 36 H 7.649643 6.346186 8.706527 7.581260 8.675803 37 H 6.462082 5.534691 7.555430 6.775257 7.690947 38 H 6.958613 5.260799 7.820169 6.349982 7.554603 39 H 8.744968 6.944586 9.631067 8.024004 9.310150 40 H 11.155494 10.227876 12.390982 11.559718 12.575289 41 H 11.163003 9.422678 12.094964 10.502523 11.794156 42 H 9.281059 8.591526 10.435883 9.826231 10.682592 43 H 2.917281 4.303905 4.247984 5.302283 5.277672 44 H 9.943447 8.441750 10.715177 9.332829 10.435050 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388691 3.331488 0.000000 34 H 9.937560 2.564118 1.782712 0.000000 35 H 8.222559 3.061683 4.264266 4.697651 0.000000 36 H 9.960133 2.503630 4.746088 4.523808 1.777639 37 H 9.003555 2.488678 4.907939 4.832002 1.774801 38 H 8.734637 4.038609 2.564731 3.506023 3.447966 39 H 10.467105 4.296941 4.513388 4.671073 3.444030 40 H 13.940327 4.520142 6.127556 4.696906 6.459982 41 H 12.944513 5.781683 6.577701 6.218660 5.487906 42 H 11.991115 4.678804 3.637618 2.535338 6.706586 43 H 6.619902 5.167465 4.629961 5.200451 5.930452 44 H 11.464924 6.865112 4.777785 5.186223 7.124156 45 H 4.587563 6.826802 5.993595 7.001220 6.635672 46 H 4.601497 5.589844 4.455329 5.929080 3.817678 47 H 2.673790 8.951766 7.780620 9.068259 8.134853 48 H 2.673132 8.066144 6.689195 8.290318 6.069936 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799587 0.000000 39 H 3.088041 4.628124 2.393979 0.000000 40 H 4.983752 6.205699 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502537 4.297242 42 H 6.207361 6.992186 4.582394 5.347793 4.209574 43 H 6.843342 5.656720 6.599124 8.271681 9.361415 44 H 7.147114 8.296637 3.769569 4.603997 6.602419 45 H 7.949992 6.661714 7.479994 9.249011 11.194641 46 H 5.529089 4.944665 4.338195 5.922146 9.465304 47 H 9.687197 8.461141 8.854983 10.690895 13.299180 48 H 7.836205 7.198899 6.441453 8.002401 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.430333 7.506891 0.000000 44 H 5.508102 4.168238 9.338748 0.000000 45 H 11.601071 9.305357 2.268903 10.390975 0.000000 46 H 8.400476 8.012654 4.772813 7.647598 4.294946 47 H 13.148242 11.264295 4.704698 11.663056 2.461866 48 H 10.447020 10.245180 6.322062 9.320999 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873167782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2277 86. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000581 -0.000003087 -0.000001891 2 9 0.000000382 -0.000002409 -0.000000320 3 9 -0.000000214 0.000001268 0.000000229 4 8 -0.000000264 0.000001356 0.000000606 5 7 0.000000026 -0.000001139 0.000003027 6 7 0.000000142 -0.000000236 -0.000001422 7 7 -0.000000329 0.000000175 0.000003776 8 7 -0.000000070 -0.000001223 0.000005088 9 7 -0.000000437 0.000002762 -0.000000556 10 6 0.000000038 -0.000000015 0.000000215 11 6 0.000000148 -0.000000441 -0.000001622 12 6 0.000000121 -0.000001421 0.000001400 13 6 -0.000000089 0.000000343 0.000000180 14 6 0.000000004 0.000001026 -0.000002804 15 6 0.000000291 -0.000001109 -0.000001696 16 6 0.000000147 -0.000000907 -0.000000044 17 6 -0.000000347 0.000001928 0.000000440 18 6 0.000000255 -0.000001047 -0.000001540 19 6 0.000000074 -0.000000608 -0.000000099 20 6 -0.000000382 0.000002252 0.000000485 21 6 0.000000071 -0.000001989 0.000003704 22 6 0.000000590 -0.000002834 -0.000001819 23 6 -0.000000144 0.000000982 0.000000248 24 6 0.000000142 -0.000000300 -0.000001342 25 6 -0.000000359 0.000000164 0.000005147 26 6 0.000000228 -0.000001108 -0.000001699 27 6 -0.000000184 0.000001277 -0.000000792 28 6 0.000000108 -0.000000382 -0.000001314 29 6 -0.000000441 0.000002089 -0.000000693 30 6 -0.000000218 0.000001261 -0.000000907 31 6 -0.000000008 0.000002157 -0.000000894 32 1 0.000000348 -0.000001437 -0.000002021 33 1 0.000000124 -0.000001414 0.000001578 34 1 0.000000343 -0.000002590 0.000000942 35 1 -0.000000157 0.000002013 -0.000002406 36 1 -0.000000056 0.000001486 -0.000002785 37 1 0.000000153 0.000000675 -0.000004051 38 1 -0.000000353 0.000001564 0.000001818 39 1 -0.000000480 0.000002903 0.000000667 40 1 0.000000278 -0.000001609 -0.000000257 41 1 -0.000000585 0.000003475 0.000000699 42 1 0.000000290 -0.000003134 0.000003252 43 1 0.000000700 -0.000003739 -0.000001891 44 1 -0.000000539 0.000001027 0.000006055 45 1 0.000000512 -0.000002355 -0.000002136 46 1 -0.000000244 0.000001934 -0.000000565 47 1 0.000000296 -0.000000954 -0.000001751 48 1 -0.000000493 0.000003370 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001652 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 0.000000053 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 52 DE= -2.86D-11 DEPred=-4.71D-12 R= 6.08D+00 Trust test= 6.08D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00076 0.00275 0.00419 0.00538 0.00553 Eigenvalues --- 0.00864 0.00935 0.01288 0.01480 0.01511 Eigenvalues --- 0.01587 0.01826 0.01939 0.02094 0.02108 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02198 Eigenvalues --- 0.02201 0.02206 0.02213 0.02237 0.02250 Eigenvalues --- 0.02272 0.02275 0.02284 0.02329 0.02419 Eigenvalues --- 0.02489 0.02513 0.02538 0.02806 0.04048 Eigenvalues --- 0.04872 0.05163 0.05276 0.05640 0.05654 Eigenvalues --- 0.05719 0.05834 0.06800 0.06971 0.07065 Eigenvalues --- 0.07830 0.08436 0.08493 0.09228 0.12545 Eigenvalues --- 0.14204 0.14939 0.15921 0.15948 0.15972 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16018 0.16076 0.16126 0.16294 0.17292 Eigenvalues --- 0.17536 0.19499 0.20424 0.21049 0.22033 Eigenvalues --- 0.22499 0.22733 0.23413 0.23937 0.24088 Eigenvalues --- 0.24331 0.24532 0.24891 0.24996 0.25046 Eigenvalues --- 0.25326 0.25524 0.25983 0.26966 0.27583 Eigenvalues --- 0.28291 0.29199 0.29588 0.30705 0.31473 Eigenvalues --- 0.32645 0.33737 0.33904 0.34110 0.34544 Eigenvalues --- 0.34563 0.34608 0.34662 0.35009 0.35159 Eigenvalues --- 0.35467 0.35489 0.35527 0.35569 0.35629 Eigenvalues --- 0.35685 0.35742 0.35944 0.36082 0.36352 Eigenvalues --- 0.37160 0.39837 0.40605 0.42113 0.42463 Eigenvalues --- 0.42993 0.43368 0.44410 0.45909 0.46008 Eigenvalues --- 0.46733 0.46828 0.47301 0.47531 0.47684 Eigenvalues --- 0.48063 0.49088 0.49527 0.50777 0.52573 Eigenvalues --- 0.53080 0.53395 0.54882 0.56859 0.60678 Eigenvalues --- 0.63818 0.66642 1.29429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.86529431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62551 0.37449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 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R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 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0.00000 0.00000 0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 -0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 -0.00000 0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D89 -2.95578 -0.00000 -0.00000 -0.00000 -0.00000 -2.95578 D90 0.18592 -0.00000 -0.00000 -0.00000 -0.00000 0.18592 D91 0.19426 -0.00000 -0.00000 -0.00000 -0.00000 0.19426 D92 -2.94722 -0.00000 -0.00000 -0.00000 -0.00000 -2.94722 D93 3.14094 0.00000 -0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 -0.00000 0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02160 0.00000 -0.00000 0.00000 0.00000 0.02161 D103 0.00821 0.00000 -0.00000 0.00000 0.00000 0.00821 D104 -3.12010 -0.00000 -0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 -0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.102854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.554421 2.612614 2 9 0 -3.554102 -0.918745 1.742608 3 9 0 -6.940550 -0.985270 -1.485638 4 8 0 -0.784115 0.303302 -1.225335 5 7 0 -2.199458 2.004266 0.782241 6 7 0 1.568148 -1.038743 0.239115 7 7 0 -1.991282 2.741560 -0.328083 8 7 0 -3.824338 3.467292 0.764428 9 7 0 8.693691 0.786817 -1.728487 10 6 0 -1.506138 -0.181090 -0.119027 11 6 0 -0.868132 -1.540067 0.288627 12 6 0 -1.384153 0.833176 1.043647 13 6 0 -2.976525 -0.398001 -0.489641 14 6 0 -0.782425 -2.491879 -0.907155 15 6 0 0.497500 -1.352361 0.898674 16 6 0 -3.934370 -0.761363 0.455054 17 6 0 -3.421660 -0.240911 -1.802849 18 6 0 2.667396 -0.934177 1.067757 19 6 0 -5.270293 -0.964677 0.156696 20 6 0 -4.753946 -0.436099 -2.156024 21 6 0 -3.301352 2.439527 1.411872 22 6 0 2.413731 -1.176042 2.390428 23 6 0 -5.653383 -0.794671 -1.165164 24 6 0 3.971995 -0.574265 0.481012 25 6 0 -2.989387 3.607824 -0.294018 26 6 0 5.156437 -0.667281 1.223917 27 6 0 4.031439 -0.129814 -0.846034 28 6 0 6.373264 -0.316076 0.661473 29 6 0 5.243949 0.222389 -1.419622 30 6 0 6.418296 0.131048 -0.664584 31 6 0 7.678712 0.494303 -1.253999 32 1 0 -1.521198 -1.971811 1.054343 33 1 0 -0.339195 1.142124 1.125799 34 1 0 -1.713607 0.407243 1.991250 35 1 0 -0.121854 -2.073024 -1.666961 36 1 0 -1.771676 -2.649997 -1.342632 37 1 0 -0.383979 -3.456958 -0.587177 38 1 0 -1.023638 1.239217 -1.344010 39 1 0 -2.696368 0.033119 -2.559920 40 1 0 -5.980226 -1.242326 0.925503 41 1 0 -5.096641 -0.315150 -3.176436 42 1 0 -3.668922 1.986824 2.322313 43 1 0 3.092680 -1.145378 3.229621 44 1 0 -3.111378 4.364562 -1.055513 45 1 0 5.134137 -1.028085 2.246459 46 1 0 3.113993 -0.062476 -1.418671 47 1 0 7.287997 -0.391206 1.238464 48 1 0 5.287294 0.568586 -2.446158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441998 0.000000 3 F 8.737542 4.679105 0.000000 4 O 4.533273 4.239683 6.295225 0.000000 5 N 4.974405 3.361749 6.046366 2.987781 0.000000 6 N 2.561299 5.339694 8.681910 3.078772 4.873371 7 N 5.886126 4.486424 6.302733 2.864858 1.348984 8 N 7.043142 4.501910 5.882081 4.817981 2.186549 9 N 9.345892 12.843905 15.736224 9.503460 11.244850 10 C 3.802853 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116815 6.350596 2.386870 3.818164 12 C 3.569207 2.875145 6.370053 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144658 6.366083 2.813233 5.007730 15 C 1.744948 4.161217 7.819481 2.982477 4.307446 16 C 5.222678 1.351728 3.585183 3.725765 3.281108 17 C 6.218362 3.612100 3.610718 2.754330 3.635558 18 C 2.535283 6.258011 9.941582 4.324645 5.692297 19 C 6.533473 2.337207 2.342529 4.862466 4.316938 20 C 7.371674 4.107543 2.352072 4.143966 4.595018 21 C 5.818012 3.383971 5.776552 4.225494 1.341662 22 C 1.715563 6.008403 10.127332 5.048605 5.829420 23 C 7.477911 3.588525 1.340086 4.991887 4.853455 24 C 3.981457 7.638876 11.095957 5.128579 6.695252 25 C 7.008526 4.995656 6.174801 4.080495 2.086557 26 C 4.699586 8.729591 12.400802 6.498540 7.838459 27 C 4.972452 8.053814 11.023858 4.849848 6.784516 28 C 6.074762 10.004232 13.502427 7.427769 8.882012 29 C 6.290037 9.418471 12.244378 6.031737 7.964144 30 C 6.756562 10.312389 13.430527 7.226260 8.936886 31 C 8.190393 11.711211 14.695768 8.465030 10.198260 32 H 2.790081 2.390682 6.065818 3.303992 4.042681 33 H 3.267987 3.868238 7.411025 2.535627 2.078918 34 H 3.213935 2.281993 6.430301 3.349802 2.061125 35 H 4.399203 4.973716 6.907293 2.506103 5.190311 36 H 4.819701 3.961437 5.432221 3.116250 5.134223 37 H 3.893085 4.681892 7.064354 3.834959 5.915762 38 H 5.159812 4.537319 6.322836 0.973340 2.547312 39 H 6.417859 4.489265 4.494917 2.347515 3.911825 40 H 6.950549 2.580395 2.608046 5.832207 4.985487 41 H 8.324260 5.190448 2.589954 4.773590 5.426277 42 H 5.674312 2.965059 5.834157 4.872593 2.128720 43 H 2.451873 6.814857 11.087155 6.080694 6.626964 44 H 7.964934 5.994900 6.593047 4.683890 3.127289 45 H 4.425597 8.703524 12.638372 6.989396 8.069740 46 H 4.903153 7.429023 10.097023 3.920003 6.111318 47 H 6.776311 10.866627 14.499144 8.468272 9.795827 48 H 7.116032 9.895868 12.363545 6.198612 8.278599 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046929 2.253966 0.000000 9 N 7.614296 10.952205 13.042263 0.000000 10 C 3.211708 2.970008 4.411943 10.371293 0.000000 11 C 2.487817 4.469242 5.834311 10.045477 1.555651 12 C 3.587120 2.427380 3.601532 10.452264 1.547717 13 C 4.647116 3.294487 4.151140 11.795443 1.531810 14 C 2.991776 5.402364 6.896314 10.060875 2.546498 15 C 1.296017 4.945620 6.474980 8.868799 2.534198 16 C 5.513734 4.081588 4.241385 12.908626 2.561756 17 C 5.450167 3.621608 4.528116 12.159090 2.551089 18 C 1.380554 6.096121 7.849049 6.862728 4.403861 19 C 6.839338 4.972234 4.701327 14.199102 3.854723 20 C 6.787395 4.590337 4.962829 13.509894 3.842218 21 C 6.098012 2.198852 1.322498 12.508972 3.526199 22 C 2.315602 6.491690 7.944680 7.762486 4.759482 23 C 7.360847 5.159130 5.023252 14.444963 4.320940 24 C 2.460231 6.870953 8.786200 5.387843 5.524905 25 C 6.530386 1.322040 1.355434 12.104135 4.072655 26 C 3.739470 8.069621 9.897482 4.831486 6.813941 27 C 2.841039 6.692251 8.788970 4.832756 5.585332 28 C 4.877477 8.960691 10.877296 3.508941 7.919115 29 C 4.225326 7.738620 9.875895 3.509230 6.886074 30 C 5.070406 8.811867 10.866653 2.596025 7.949322 31 C 6.474459 9.970770 12.051260 1.157967 9.279321 32 H 3.328553 4.934363 5.913743 10.940664 2.140959 33 H 3.029909 2.720544 4.205142 9.479780 2.159223 34 H 3.991336 3.302339 3.914612 11.058588 2.200556 35 H 2.749358 5.335501 7.093317 9.268026 2.809227 36 H 4.031437 5.490576 6.787809 11.022000 2.768252 37 H 3.215792 6.408758 7.849087 10.085450 3.494241 38 H 3.796411 2.055597 4.153764 9.735449 1.936663 39 H 5.212444 3.579650 4.910921 11.445208 2.724057 40 H 7.582250 5.775335 5.182113 15.049416 4.715371 41 H 7.523894 5.205751 5.608568 13.909857 4.717778 42 H 6.396926 3.226252 2.154750 13.064578 3.916328 43 H 3.358377 7.322036 8.671738 7.725771 5.769959 44 H 7.264278 2.101882 2.150719 12.353655 4.910881 45 H 4.092166 8.462274 10.132084 5.636000 7.099731 46 H 2.467993 5.925861 8.084902 5.652461 4.800913 47 H 5.842489 9.918331 11.772711 3.488053 8.900772 48 H 4.860684 7.885792 10.086238 3.488010 7.219992 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061490 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845134 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420313 5.879356 4.269423 2.216284 19 C 4.441565 4.372761 2.449539 4.858507 5.828230 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797854 2.528162 3.431155 6.003469 5.391944 22 C 3.914168 4.502743 6.160763 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164622 6.511821 24 C 4.939293 5.566486 7.018202 5.311191 3.584967 25 C 5.598212 3.473441 4.010619 6.515596 6.179347 26 C 6.158892 6.712912 8.315880 6.568158 4.720255 27 C 5.223224 5.816088 7.022144 5.362497 4.126421 28 C 7.353570 7.851392 9.420740 7.641897 5.971160 29 C 6.586494 7.097358 8.296140 6.629257 5.512087 30 C 7.536131 8.018057 9.411332 7.667396 6.300801 31 C 8.920028 9.355722 10.719819 8.979332 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640852 34 H 2.721354 1.089914 2.897965 4.203898 3.029674 35 H 2.159930 4.169747 3.512967 1.090458 2.735953 36 H 2.170102 4.239929 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448621 2.687787 3.764320 3.749635 39 H 3.732503 3.917613 2.133169 3.573573 4.907363 40 H 5.160209 5.044358 3.426037 5.651297 6.478716 41 H 5.602443 5.736752 3.423540 5.338562 6.998338 42 H 4.941585 2.861129 3.751518 6.230578 5.525937 43 H 4.949067 5.360522 7.157286 5.826012 3.494441 44 H 6.457825 4.456508 4.797958 7.242708 7.037475 45 H 6.334230 6.884704 8.582895 6.862483 4.839430 46 H 4.577714 5.205624 6.170097 4.620143 3.725577 47 H 8.291231 8.760322 10.408977 8.610936 6.866595 48 H 7.057956 7.533721 8.547103 6.969682 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400281 4.187320 6.864856 4.128050 4.807196 22 C 6.649512 7.246366 1.368322 8.004902 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745532 1.475054 9.256213 9.116748 25 C 4.532538 4.156464 7.381287 5.129663 4.788951 26 C 9.123747 9.106417 2.508175 10.485423 10.473449 27 C 8.096036 7.515086 2.483990 9.392800 8.887794 28 C 10.319312 10.100448 3.778964 11.672528 11.479002 29 C 9.419326 8.686442 3.763419 10.697812 10.046581 30 C 10.451204 9.912554 4.266727 11.768527 11.285612 31 C 11.805135 11.138223 5.704769 13.107075 12.500011 32 H 2.765453 3.843347 4.315227 3.984446 4.807861 33 H 4.122917 4.471169 3.654311 5.449174 5.722864 34 H 2.942334 4.211025 4.673910 4.230576 5.211024 35 H 4.556169 3.776747 4.068854 5.573202 4.937103 36 H 3.387603 2.956001 5.334733 4.162765 3.802221 37 H 4.577964 4.587845 4.291168 5.535421 5.539268 38 H 3.963750 2.855139 4.915689 5.014314 4.169083 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333114 4.694774 7.089082 3.995703 5.206086 43 H 7.564729 8.281330 2.213397 8.911500 9.543468 44 H 5.406870 4.676021 8.122755 5.876322 5.191869 45 H 9.247599 9.498326 2.735501 10.612412 10.840041 46 H 7.326576 6.549366 2.672384 8.578578 7.911242 47 H 11.255766 11.134133 4.655525 12.617834 12.511313 48 H 9.758324 8.770120 4.633547 10.981275 10.095547 21 22 23 24 25 21 C 0.000000 22 C 6.833160 0.000000 23 C 4.757436 8.824171 0.000000 24 C 7.927863 2.536965 9.767618 0.000000 25 C 2.091005 7.699695 5.218979 8.157902 0.000000 26 C 9.012312 3.023578 11.071411 1.401236 9.323899 27 C 8.091321 3.766465 9.712860 1.400757 7.972870 28 C 10.087351 4.405307 12.173984 2.421843 10.196528 29 C 9.271204 4.947952 10.947648 2.421763 8.973069 30 C 10.203544 5.203665 12.117465 2.791818 10.036423 31 C 11.465277 6.617547 13.394555 4.229876 11.154546 32 H 4.770396 4.231079 4.835993 5.697105 5.925031 33 H 3.246454 3.814679 6.102482 4.684880 3.888326 34 H 2.643254 4.438586 5.189353 5.964079 4.134463 35 H 6.320723 4.867872 5.699456 4.860006 6.509973 36 H 5.985855 5.798786 4.305970 6.373703 6.460862 37 H 6.875740 4.679305 5.931987 5.331552 7.535599 38 H 3.771421 5.620943 5.059963 5.619231 3.252223 39 H 4.683154 7.216725 3.372613 7.354131 4.242486 40 H 4.579187 8.521086 2.162894 9.984516 5.827204 41 H 5.644810 9.388120 2.141289 9.781831 5.304581 42 H 1.081180 6.856166 4.882345 8.266388 3.151920 43 H 7.552443 1.079887 9.794424 2.941805 8.485311 44 H 3.135258 8.549832 5.752522 8.770809 1.080467 45 H 9.158512 2.728228 11.316547 2.161789 9.692127 46 H 7.445042 4.029843 8.801549 2.146367 7.210215 47 H 10.962547 5.069661 13.168885 3.406335 11.133973 48 H 9.599461 5.890132 11.099452 3.406530 9.075909 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805979 6.151110 8.075786 7.530088 8.391203 33 H 5.786669 4.960685 6.884697 6.204561 7.063387 34 H 6.995777 6.429943 8.227331 7.750858 8.559064 35 H 6.180100 4.658308 7.120044 5.841399 6.973970 36 H 7.649646 6.346186 8.706531 7.581261 8.675806 37 H 6.462087 5.534692 7.555435 6.775259 7.690950 38 H 6.958613 5.260801 7.820169 6.349984 7.554603 39 H 8.744971 6.944590 9.631071 8.024009 9.310154 40 H 11.155491 10.227876 12.390979 11.559719 12.575288 41 H 11.163006 9.422684 12.094968 10.502530 11.794162 42 H 9.281040 8.591515 10.435863 9.826219 10.682576 43 H 2.917280 4.303905 4.247983 5.302283 5.277672 44 H 9.943440 8.441749 10.715169 9.332827 10.435044 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388679 3.331490 0.000000 34 H 9.937549 2.564121 1.782712 0.000000 35 H 8.222562 3.061683 4.264261 4.697650 0.000000 36 H 9.960136 2.503630 4.746087 4.523810 1.777639 37 H 9.003560 2.488678 4.907938 4.832003 1.774801 38 H 8.734637 4.038609 2.564731 3.506023 3.447963 39 H 10.467110 4.296937 4.513389 4.671074 3.444029 40 H 13.940326 4.520142 6.127556 4.696906 6.459989 41 H 12.944520 5.781679 6.577702 6.218662 5.487908 42 H 11.991097 4.678809 3.637615 2.535337 6.706591 43 H 6.619901 5.167465 4.629957 5.200441 5.930453 44 H 11.464917 6.865114 4.777785 5.186223 7.124159 45 H 4.587563 6.826803 5.993584 7.001207 6.635676 46 H 4.601497 5.589844 4.455323 5.929074 3.817677 47 H 2.673790 8.951766 7.780607 9.068246 8.134857 48 H 2.673132 8.066144 6.689186 8.290310 6.069937 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799586 0.000000 39 H 3.088035 4.628120 2.393979 0.000000 40 H 4.983760 6.205706 5.989700 4.955669 0.000000 41 H 4.457549 6.227713 4.728974 2.502538 4.297242 42 H 6.207373 6.992192 4.582398 5.347805 4.209585 43 H 6.843343 5.656723 6.599126 8.271681 9.361409 44 H 7.147117 8.296640 3.769572 4.604006 6.602417 45 H 7.949996 6.661720 7.479994 9.249013 11.194636 46 H 5.529088 4.944664 4.338199 5.922152 9.465306 47 H 9.687202 8.461147 8.854983 10.690898 13.299176 48 H 7.836205 7.198899 6.441454 8.002407 11.899769 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.430332 7.506874 0.000000 44 H 5.508111 4.168238 9.338744 0.000000 45 H 11.601073 9.305336 2.268901 10.390966 0.000000 46 H 8.400482 8.012648 4.772814 7.647601 4.294946 47 H 13.148246 11.264272 4.704697 11.663046 2.461866 48 H 10.447028 10.245170 6.322062 9.320999 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873031927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000628 -0.000003219 -0.000001953 2 9 0.000000410 -0.000002437 -0.000000353 3 9 -0.000000232 0.000001263 0.000000223 4 8 -0.000000241 0.000001453 0.000000623 5 7 -0.000000054 -0.000001173 0.000002950 6 7 0.000000088 -0.000000202 -0.000001466 7 7 -0.000000239 0.000000288 0.000003942 8 7 -0.000000150 -0.000001241 0.000005089 9 7 -0.000000377 0.000002749 -0.000000598 10 6 -0.000000054 0.000000038 0.000000193 11 6 0.000000198 -0.000000458 -0.000001577 12 6 0.000000126 -0.000001391 0.000001385 13 6 -0.000000081 0.000000342 0.000000193 14 6 0.000000015 0.000001036 -0.000002781 15 6 0.000000258 -0.000001034 -0.000001642 16 6 0.000000170 -0.000000856 -0.000000076 17 6 -0.000000316 0.000001921 0.000000487 18 6 0.000000292 -0.000001182 -0.000001550 19 6 0.000000090 -0.000000625 -0.000000064 20 6 -0.000000383 0.000002258 0.000000477 21 6 0.000000126 -0.000002046 0.000003736 22 6 0.000000512 -0.000002692 -0.000001764 23 6 -0.000000148 0.000000969 0.000000232 24 6 0.000000125 -0.000000303 -0.000001359 25 6 -0.000000321 0.000000068 0.000005011 26 6 0.000000317 -0.000001127 -0.000001688 27 6 -0.000000136 0.000001337 -0.000000824 28 6 0.000000171 -0.000000305 -0.000001613 29 6 -0.000000187 0.000002120 -0.000000568 30 6 -0.000000102 0.000001288 -0.000000967 31 6 -0.000000451 0.000002053 -0.000000669 32 1 0.000000347 -0.000001431 -0.000002007 33 1 0.000000128 -0.000001433 0.000001578 34 1 0.000000349 -0.000002588 0.000000934 35 1 -0.000000167 0.000002003 -0.000002404 36 1 -0.000000059 0.000001489 -0.000002793 37 1 0.000000144 0.000000665 -0.000004045 38 1 -0.000000345 0.000001538 0.000001825 39 1 -0.000000506 0.000002911 0.000000672 40 1 0.000000268 -0.000001615 -0.000000266 41 1 -0.000000587 0.000003479 0.000000699 42 1 0.000000277 -0.000003149 0.000003236 43 1 0.000000703 -0.000003736 -0.000001876 44 1 -0.000000544 0.000001041 0.000006046 45 1 0.000000502 -0.000002391 -0.000002118 46 1 -0.000000282 0.000001950 -0.000000566 47 1 0.000000242 -0.000000991 -0.000001762 48 1 -0.000000524 0.000003364 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 RMS 0.000001654 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 0.000000030 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 53 DE= -6.82D-12 DEPred=-5.10D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00276 0.00379 0.00485 0.00552 Eigenvalues --- 0.00851 0.00933 0.01276 0.01473 0.01510 Eigenvalues --- 0.01589 0.01826 0.01937 0.02095 0.02108 Eigenvalues --- 0.02147 0.02154 0.02185 0.02187 0.02199 Eigenvalues --- 0.02201 0.02207 0.02213 0.02236 0.02247 Eigenvalues --- 0.02272 0.02273 0.02284 0.02330 0.02402 Eigenvalues --- 0.02480 0.02510 0.02556 0.02806 0.04049 Eigenvalues --- 0.04877 0.05162 0.05275 0.05642 0.05650 Eigenvalues --- 0.05720 0.05835 0.06705 0.06934 0.07074 Eigenvalues --- 0.07804 0.08418 0.08487 0.09233 0.12552 Eigenvalues --- 0.14323 0.14951 0.15914 0.15951 0.15964 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16018 0.16078 0.16128 0.16285 0.17287 Eigenvalues --- 0.17448 0.19432 0.20408 0.21248 0.22033 Eigenvalues --- 0.22507 0.22742 0.23410 0.23928 0.24073 Eigenvalues --- 0.24336 0.24476 0.24890 0.24998 0.25022 Eigenvalues --- 0.25332 0.25530 0.25983 0.26922 0.27579 Eigenvalues --- 0.28349 0.29232 0.29631 0.30723 0.31478 Eigenvalues --- 0.32694 0.33701 0.33922 0.34108 0.34545 Eigenvalues --- 0.34563 0.34623 0.34665 0.35007 0.35126 Eigenvalues --- 0.35464 0.35491 0.35530 0.35558 0.35630 Eigenvalues --- 0.35684 0.35740 0.35946 0.36082 0.36347 Eigenvalues --- 0.37138 0.39702 0.40594 0.42125 0.42443 Eigenvalues --- 0.43043 0.43421 0.44418 0.45918 0.46055 Eigenvalues --- 0.46732 0.46831 0.47291 0.47535 0.47682 Eigenvalues --- 0.48053 0.48990 0.49524 0.50762 0.52602 Eigenvalues --- 0.53095 0.53385 0.54876 0.56867 0.60630 Eigenvalues --- 0.63769 0.66603 1.29433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.38709854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.98279727D-04 Skip linear search -- no minimum in search direction. 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 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 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-0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000013 0.000004 NO Predicted change in Energy=-3.585166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554408 2.612620 2 9 0 -3.554105 -0.918753 1.742606 3 9 0 -6.940543 -0.985278 -1.485650 4 8 0 -0.784112 0.303309 -1.225325 5 7 0 -2.199468 2.004268 0.782244 6 7 0 1.568149 -1.038738 0.239119 7 7 0 -1.991284 2.741565 -0.328076 8 7 0 -3.824357 3.467284 0.764415 9 7 0 8.693694 0.786797 -1.728501 10 6 0 -1.506138 -0.181086 -0.119020 11 6 0 -0.868130 -1.540061 0.288635 12 6 0 -1.384160 0.833181 1.043654 13 6 0 -2.976523 -0.397999 -0.489640 14 6 0 -0.782423 -2.491875 -0.907144 15 6 0 0.497503 -1.352352 0.898680 16 6 0 -3.934370 -0.761368 0.455051 17 6 0 -3.421654 -0.240906 -1.802848 18 6 0 2.667399 -0.934171 1.067759 19 6 0 -5.270291 -0.964685 0.156688 20 6 0 -4.753939 -0.436097 -2.156028 21 6 0 -3.301372 2.439520 1.411864 22 6 0 2.413735 -1.176029 2.390432 23 6 0 -5.653378 -0.794676 -1.165172 24 6 0 3.971998 -0.574264 0.481011 25 6 0 -2.989395 3.607822 -0.294021 26 6 0 5.156443 -0.667298 1.223908 27 6 0 4.031439 -0.129799 -0.846030 28 6 0 6.373270 -0.316098 0.661462 29 6 0 5.243948 0.222399 -1.419621 30 6 0 6.418298 0.131040 -0.664591 31 6 0 7.678714 0.494289 -1.254009 32 1 0 -1.521194 -1.971804 1.054353 33 1 0 -0.339204 1.142131 1.125812 34 1 0 -1.713618 0.407246 1.991256 35 1 0 -0.121854 -2.073021 -1.666953 36 1 0 -1.771675 -2.649996 -1.342620 37 1 0 -0.383975 -3.456954 -0.587165 38 1 0 -1.023634 1.239224 -1.344000 39 1 0 -2.696361 0.033129 -2.559916 40 1 0 -5.980225 -1.242339 0.925493 41 1 0 -5.096631 -0.315145 -3.176441 42 1 0 -3.668948 1.986813 2.322300 43 1 0 3.092686 -1.145363 3.229624 44 1 0 -3.111383 4.364561 -1.055516 45 1 0 5.134146 -1.028115 2.246447 46 1 0 3.113990 -0.062448 -1.418662 47 1 0 7.288006 -0.391242 1.238446 48 1 0 5.287291 0.568606 -2.446154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533269 4.239683 6.295226 0.000000 5 N 4.974407 3.361754 6.046365 2.987780 0.000000 6 N 2.561299 5.339697 8.681909 3.078769 4.873378 7 N 5.886123 4.486431 6.302738 2.864858 1.348984 8 N 7.043147 4.501912 5.882067 4.817976 2.186549 9 N 9.345891 12.843912 15.736219 9.503460 11.244868 10 C 3.802853 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818164 12 C 3.569209 2.875146 6.370052 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827082 14 C 3.953730 4.144648 6.366078 2.813236 5.007729 15 C 1.744948 4.161219 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258017 9.941583 4.324642 5.692306 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595014 21 C 5.818019 3.383972 5.776539 4.225489 1.341662 22 C 1.715563 6.008410 10.127335 5.048600 5.829425 23 C 7.477917 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638882 11.095956 5.128576 6.695263 25 C 7.008527 4.995662 6.174797 4.080491 2.086557 26 C 4.699586 8.729601 12.400802 6.498540 7.838479 27 C 4.972452 8.053816 11.023853 4.849843 6.784520 28 C 6.074762 10.004241 13.502426 7.427769 8.882034 29 C 6.290036 9.418474 12.244373 6.031733 7.964152 30 C 6.756562 10.312395 13.430523 7.226259 8.936902 31 C 8.190393 11.711218 14.695763 8.465030 10.198277 32 H 2.790081 2.390677 6.065822 3.303992 4.042678 33 H 3.267984 3.868238 7.411024 2.535628 2.078918 34 H 3.213942 2.281993 6.430299 3.349802 2.061125 35 H 4.399203 4.973708 6.907285 2.506106 5.190311 36 H 4.819701 3.961424 5.432214 3.116256 5.134221 37 H 3.893085 4.681882 7.064350 3.834962 5.915762 38 H 5.159806 4.537321 6.322838 0.973340 2.547310 39 H 6.417860 4.489265 4.494917 2.347515 3.911819 40 H 6.950556 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426271 42 H 5.674323 2.965055 5.834136 4.872587 2.128720 43 H 2.451873 6.814866 11.087160 6.080689 6.626970 44 H 7.964933 5.994906 6.593046 4.683886 3.127289 45 H 4.425598 8.703535 12.638374 6.989396 8.069766 46 H 4.903152 7.429022 10.097017 3.919995 6.111312 47 H 6.776311 10.866638 14.499144 8.468274 9.795854 48 H 7.116032 9.895870 12.363537 6.198608 8.278601 6 7 8 9 10 6 N 0.000000 7 N 5.223214 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614295 10.952217 13.042287 0.000000 10 C 3.211709 2.970010 4.411938 10.371297 0.000000 11 C 2.487817 4.469242 5.834307 10.045476 1.555651 12 C 3.587129 2.427380 3.601532 10.452279 1.547717 13 C 4.647116 3.294490 4.151131 11.795444 1.531810 14 C 2.991775 5.402366 6.896307 10.060870 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513735 4.081594 4.241380 12.908629 2.561756 17 C 5.450166 3.621609 4.528099 12.159086 2.551089 18 C 1.380554 6.096123 7.849059 6.862727 4.403862 19 C 6.839338 4.972241 4.701319 14.199102 3.854723 20 C 6.787393 4.590339 4.962811 13.509888 3.842218 21 C 6.098020 2.198852 1.322498 12.508996 3.526194 22 C 2.315602 6.491689 7.944689 7.762485 4.759482 23 C 7.360846 5.159134 5.023238 14.444960 4.320940 24 C 2.460231 6.870958 8.786215 5.387842 5.524907 25 C 6.530389 1.322039 1.355434 12.104151 4.072653 26 C 3.739469 8.069634 9.897509 4.831486 6.813945 27 C 2.841041 6.692249 8.788974 4.832756 5.585332 28 C 4.877476 8.960706 10.877324 3.508941 7.919120 29 C 4.225326 7.738621 9.875903 3.509230 6.886075 30 C 5.070406 8.811876 10.866673 2.596025 7.949325 31 C 6.474458 9.970781 12.051282 1.157967 9.279324 32 H 3.328553 4.934364 5.913738 10.940663 2.140959 33 H 3.029919 2.720542 4.205144 9.479800 2.159223 34 H 3.991347 3.302339 3.914612 11.058607 2.200556 35 H 2.749356 5.335504 7.093311 9.268022 2.809227 36 H 4.031436 5.490579 6.787799 11.021996 2.768253 37 H 3.215790 6.408760 7.849080 10.085442 3.494241 38 H 3.796409 2.055596 4.153759 9.735451 1.936663 39 H 5.212442 3.579647 4.910903 11.445201 2.724058 40 H 7.582251 5.775343 5.182109 15.049418 4.715371 41 H 7.523891 5.205751 5.608546 13.909848 4.717778 42 H 6.396937 3.226252 2.154750 13.064607 3.916322 43 H 3.358377 7.322034 8.671750 7.725771 5.769959 44 H 7.264279 2.101882 2.150719 12.353669 4.910879 45 H 4.092164 8.462292 10.132117 5.636000 7.099737 46 H 2.467996 5.925849 8.084893 5.652460 4.800910 47 H 5.842488 9.918351 11.772746 3.488052 8.900778 48 H 4.860685 7.885788 10.086239 3.488010 7.219991 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845126 4.493057 17 C 3.547195 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420323 5.879357 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858499 5.828232 20 C 4.721718 4.817099 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431146 6.003462 5.391948 22 C 3.914168 4.502749 6.160765 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164617 6.511822 24 C 4.939292 5.566498 7.018203 5.311188 3.584966 25 C 5.598210 3.473441 4.010616 6.515593 6.179347 26 C 6.158891 6.712930 8.315883 6.568150 4.720254 27 C 5.223225 5.816094 7.022142 5.362499 4.126421 28 C 7.353568 7.851410 9.420742 7.641889 5.971159 29 C 6.586495 7.097366 8.296139 6.629258 5.512088 30 C 7.536130 8.018071 9.411332 7.667392 6.300801 31 C 8.920027 9.355737 10.719820 8.979328 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897963 4.203897 3.029680 35 H 2.159930 4.169750 3.512962 1.090458 2.735953 36 H 2.170102 4.239928 2.692717 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764323 3.749632 39 H 3.732506 3.917611 2.133169 3.573578 4.907363 40 H 5.160208 5.044359 3.426038 5.651287 6.478718 41 H 5.602445 5.736749 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751505 6.230569 5.525942 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334227 6.884726 8.582900 6.862471 4.839428 46 H 4.577716 5.205623 6.170092 4.620152 3.725579 47 H 8.291229 8.760344 10.408981 8.610925 6.866594 48 H 7.057957 7.533726 8.547099 6.969686 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400274 4.187306 6.864869 4.128041 4.807180 22 C 6.649517 7.246366 1.368322 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116745 25 C 4.532539 4.156455 7.381293 5.129664 4.788942 26 C 9.123753 9.106416 2.508175 10.485427 10.473447 27 C 8.096035 7.515081 2.483990 9.392798 8.887788 28 C 10.319317 10.100447 3.778964 11.672531 11.479000 29 C 9.419326 8.686437 3.763419 10.697811 10.046575 30 C 10.451207 9.912550 4.266727 11.768528 11.285607 31 C 11.805138 11.138219 5.704769 13.107075 12.500005 32 H 2.765454 3.843352 4.315226 3.984447 4.807867 33 H 4.122917 4.471168 3.654321 5.449174 5.722863 34 H 2.942333 4.211023 4.673924 4.230574 5.211021 35 H 4.556162 3.776744 4.068852 5.573193 4.937097 36 H 3.387593 2.956003 5.334732 4.162753 3.802221 37 H 4.577957 4.587847 4.291165 5.535414 5.539268 38 H 3.963752 2.855141 4.915685 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333102 4.694756 7.089099 3.995687 5.206066 43 H 7.564735 8.281331 2.213397 8.911507 9.543470 44 H 5.406873 4.676014 8.122757 5.876325 5.191863 45 H 9.247606 9.498326 2.735501 10.612418 10.840041 46 H 7.326573 6.549358 2.672384 8.578574 7.911235 47 H 11.255772 11.134132 4.655525 12.617839 12.511311 48 H 9.758322 8.770113 4.633547 10.981271 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757423 8.824175 0.000000 24 C 7.927880 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218975 8.157911 0.000000 26 C 9.012340 3.023579 11.071412 1.401236 9.323918 27 C 8.091328 3.766464 9.712857 1.400757 7.972869 28 C 10.087380 4.405308 12.173984 2.421843 10.196549 29 C 9.271215 4.947951 10.947644 2.421763 8.973071 30 C 10.203565 5.203665 12.117463 2.791818 10.036436 31 C 11.465300 6.617547 13.394551 4.229876 11.154561 32 H 4.770391 4.231079 4.835997 5.697104 5.925028 33 H 3.246457 3.814683 6.102481 4.684895 3.888326 34 H 2.643254 4.438598 5.189351 5.964095 4.134463 35 H 6.320718 4.867872 5.699448 4.860004 6.509971 36 H 5.985844 5.798785 4.305963 6.373701 6.460858 37 H 6.875734 4.679304 5.931983 5.331548 7.535596 38 H 3.771416 5.620937 5.059966 5.619230 3.252219 39 H 4.683139 7.216723 3.372613 7.354126 4.242474 40 H 4.579181 8.521092 2.162894 9.984519 5.827207 41 H 5.644792 9.388120 2.141289 9.781826 5.304570 42 H 1.081180 6.856184 4.882325 8.266409 3.151920 43 H 7.552457 1.079888 9.794429 2.941805 8.485314 44 H 3.135258 8.549832 5.752520 8.770814 1.080467 45 H 9.158547 2.728231 11.316550 2.161789 9.692152 46 H 7.445038 4.029841 8.801543 2.146367 7.210202 47 H 10.962582 5.069662 13.168886 3.406335 11.134000 48 H 9.599466 5.890131 11.099446 3.406530 9.075905 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151111 8.075785 7.530088 8.391202 33 H 5.786691 4.960694 6.884719 6.204573 7.063405 34 H 6.995799 6.429952 8.227353 7.750870 8.559082 35 H 6.180093 4.658311 7.120037 5.841400 6.973966 36 H 7.649639 6.346189 8.706524 7.581263 8.675802 37 H 6.462074 5.534695 7.555423 6.775260 7.690944 38 H 6.958616 5.260795 7.820173 6.349980 7.554603 39 H 8.744968 6.944584 9.631067 8.024002 9.310149 40 H 11.155497 10.227876 12.390984 11.559718 12.575290 41 H 11.163002 9.422676 12.094963 10.502521 11.794154 42 H 9.281073 8.591526 10.435897 9.826233 10.682601 43 H 2.917282 4.303903 4.247984 5.302281 5.277671 44 H 9.943456 8.441745 10.715186 9.332825 10.435054 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388699 3.331486 0.000000 34 H 9.937567 2.564117 1.782712 0.000000 35 H 8.222558 3.061683 4.264268 4.697651 0.000000 36 H 9.960132 2.503630 4.746088 4.523807 1.777639 37 H 9.003553 2.488678 4.907940 4.832002 1.774801 38 H 8.734638 4.038609 2.564730 3.506023 3.447967 39 H 10.467104 4.296943 4.513388 4.671072 3.444030 40 H 13.940328 4.520142 6.127556 4.696905 6.459979 41 H 12.944512 5.781685 6.577701 6.218659 5.487904 42 H 11.991125 4.678802 3.637619 2.535338 6.706584 43 H 6.619901 5.167465 4.629958 5.200452 5.930453 44 H 11.464929 6.865113 4.777785 5.186223 7.124156 45 H 4.587563 6.826799 5.993609 7.001232 6.635665 46 H 4.601497 5.589846 4.455324 5.929077 3.817688 47 H 2.673790 8.951764 7.780633 9.068271 8.134847 48 H 2.673132 8.066146 6.689194 8.290318 6.069942 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799588 0.000000 39 H 3.088044 4.628126 2.393979 0.000000 40 H 4.983747 6.205696 5.989703 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502537 4.297242 42 H 6.207357 6.992184 4.582393 5.347789 4.209572 43 H 6.843342 5.656722 6.599119 8.271679 9.361417 44 H 7.147115 8.296638 3.769568 4.603994 6.602423 45 H 7.949984 6.661702 7.479999 9.249011 11.194644 46 H 5.529097 4.944676 4.338187 5.922143 9.465303 47 H 9.687192 8.461131 8.854988 10.690895 13.299183 48 H 7.836210 7.198905 6.441448 8.002399 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129718 0.000000 43 H 10.430332 7.506894 0.000000 44 H 5.508101 4.168238 9.338744 0.000000 45 H 11.601070 9.305375 2.268908 10.390989 0.000000 46 H 8.400473 8.012648 4.772810 7.647585 4.294946 47 H 13.148241 11.264313 4.704700 11.663070 2.461866 48 H 10.447018 10.245179 6.322059 9.320990 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872697543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2354 2248. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000560 -0.000003042 -0.000001880 2 9 0.000000384 -0.000002417 -0.000000283 3 9 -0.000000167 0.000001271 0.000000246 4 8 -0.000000266 0.000001320 0.000000632 5 7 0.000000070 -0.000001195 0.000003089 6 7 0.000000097 -0.000000192 -0.000001416 7 7 -0.000000284 0.000000222 0.000003557 8 7 0.000000044 -0.000001324 0.000005064 9 7 -0.000000389 0.000002784 -0.000000581 10 6 0.000000105 -0.000000028 0.000000159 11 6 0.000000146 -0.000000439 -0.000001634 12 6 0.000000184 -0.000001482 0.000001408 13 6 -0.000000027 0.000000391 0.000000192 14 6 -0.000000001 0.000001023 -0.000002816 15 6 0.000000364 -0.000001152 -0.000001691 16 6 0.000000060 -0.000000932 0.000000028 17 6 -0.000000421 0.000001929 0.000000333 18 6 0.000000202 -0.000001032 -0.000001562 19 6 0.000000068 -0.000000603 -0.000000116 20 6 -0.000000393 0.000002246 0.000000520 21 6 -0.000000131 -0.000001813 0.000003723 22 6 0.000000605 -0.000002908 -0.000001793 23 6 -0.000000156 0.000000993 0.000000190 24 6 0.000000156 -0.000000312 -0.000001316 25 6 -0.000000445 0.000000180 0.000005290 26 6 0.000000295 -0.000001114 -0.000001672 27 6 -0.000000173 0.000001309 -0.000000896 28 6 0.000000090 -0.000000372 -0.000001392 29 6 -0.000000328 0.000002087 -0.000000624 30 6 -0.000000089 0.000001322 -0.000001012 31 6 -0.000000278 0.000002066 -0.000000759 32 1 0.000000334 -0.000001437 -0.000002020 33 1 0.000000124 -0.000001388 0.000001577 34 1 0.000000325 -0.000002598 0.000000959 35 1 -0.000000155 0.000002020 -0.000002405 36 1 -0.000000054 0.000001482 -0.000002782 37 1 0.000000155 0.000000685 -0.000004053 38 1 -0.000000375 0.000001576 0.000001831 39 1 -0.000000458 0.000002900 0.000000672 40 1 0.000000281 -0.000001606 -0.000000252 41 1 -0.000000575 0.000003474 0.000000712 42 1 0.000000311 -0.000003144 0.000003244 43 1 0.000000709 -0.000003744 -0.000001881 44 1 -0.000000518 0.000000998 0.000006060 45 1 0.000000504 -0.000002346 -0.000002138 46 1 -0.000000250 0.000001936 -0.000000553 47 1 0.000000275 -0.000000960 -0.000001740 48 1 -0.000000519 0.000003366 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000053 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 54 DE= -1.68D-11 DEPred=-3.59D-12 R= 4.69D+00 Trust test= 4.69D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00079 0.00280 0.00417 0.00528 0.00548 Eigenvalues --- 0.00849 0.00935 0.01289 0.01478 0.01512 Eigenvalues --- 0.01589 0.01828 0.01939 0.02095 0.02108 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02198 Eigenvalues --- 0.02201 0.02207 0.02213 0.02237 0.02247 Eigenvalues --- 0.02272 0.02274 0.02284 0.02331 0.02403 Eigenvalues --- 0.02487 0.02511 0.02557 0.02806 0.04049 Eigenvalues --- 0.04874 0.05163 0.05283 0.05642 0.05657 Eigenvalues --- 0.05719 0.05833 0.06807 0.06967 0.07064 Eigenvalues --- 0.07814 0.08433 0.08489 0.09236 0.12551 Eigenvalues --- 0.14364 0.15008 0.15924 0.15943 0.15971 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16007 Eigenvalues --- 0.16019 0.16078 0.16129 0.16299 0.17292 Eigenvalues --- 0.17522 0.19498 0.20411 0.21239 0.22031 Eigenvalues --- 0.22509 0.22740 0.23410 0.23940 0.24090 Eigenvalues --- 0.24335 0.24520 0.24890 0.24997 0.25061 Eigenvalues --- 0.25340 0.25539 0.25984 0.26959 0.27591 Eigenvalues --- 0.28385 0.29234 0.29614 0.30732 0.31480 Eigenvalues --- 0.32723 0.33731 0.33933 0.34111 0.34547 Eigenvalues --- 0.34566 0.34618 0.34662 0.35015 0.35138 Eigenvalues --- 0.35464 0.35489 0.35532 0.35564 0.35633 Eigenvalues --- 0.35686 0.35750 0.35947 0.36083 0.36348 Eigenvalues --- 0.37173 0.39732 0.40646 0.42125 0.42451 Eigenvalues --- 0.43050 0.43424 0.44455 0.45919 0.46041 Eigenvalues --- 0.46738 0.46802 0.47302 0.47517 0.47683 Eigenvalues --- 0.48085 0.49126 0.49530 0.50779 0.52602 Eigenvalues --- 0.53108 0.53395 0.54887 0.56869 0.60647 Eigenvalues --- 0.63791 0.66633 1.29403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.74746003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12949 0.87051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 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 0.000009 0.000004 NO Predicted change in Energy=-8.977723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554411 2.612618 2 9 0 -3.554105 -0.918754 1.742605 3 9 0 -6.940544 -0.985275 -1.485651 4 8 0 -0.784113 0.303311 -1.225325 5 7 0 -2.199467 2.004267 0.782247 6 7 0 1.568149 -1.038739 0.239117 7 7 0 -1.991285 2.741565 -0.328073 8 7 0 -3.824355 3.467285 0.764425 9 7 0 8.693694 0.786798 -1.728500 10 6 0 -1.506139 -0.181086 -0.119021 11 6 0 -0.868131 -1.540062 0.288632 12 6 0 -1.384160 0.833179 1.043655 13 6 0 -2.976524 -0.397999 -0.489640 14 6 0 -0.782423 -2.491874 -0.907149 15 6 0 0.497502 -1.352354 0.898678 16 6 0 -3.934370 -0.761368 0.455050 17 6 0 -3.421655 -0.240905 -1.802849 18 6 0 2.667399 -0.934173 1.067758 19 6 0 -5.270292 -0.964684 0.156688 20 6 0 -4.753940 -0.436095 -2.156029 21 6 0 -3.301368 2.439520 1.411871 22 6 0 2.413734 -1.176033 2.390430 23 6 0 -5.653378 -0.794674 -1.165173 24 6 0 3.971997 -0.574264 0.481011 25 6 0 -2.989395 3.607824 -0.294014 26 6 0 5.156440 -0.667282 1.223914 27 6 0 4.031441 -0.129816 -0.846036 28 6 0 6.373268 -0.316082 0.661468 29 6 0 5.243951 0.222382 -1.419627 30 6 0 6.418299 0.131039 -0.664591 31 6 0 7.678715 0.494289 -1.254009 32 1 0 -1.521195 -1.971806 1.054349 33 1 0 -0.339203 1.142129 1.125812 34 1 0 -1.713617 0.407243 1.991256 35 1 0 -0.121853 -2.073018 -1.666956 36 1 0 -1.771674 -2.649994 -1.342625 37 1 0 -0.383975 -3.456953 -0.587172 38 1 0 -1.023636 1.239225 -1.343999 39 1 0 -2.696362 0.033131 -2.559917 40 1 0 -5.980226 -1.242338 0.925492 41 1 0 -5.096632 -0.315142 -3.176441 42 1 0 -3.668943 1.986813 2.322307 43 1 0 3.092684 -1.145368 3.229623 44 1 0 -3.111384 4.364563 -1.055509 45 1 0 5.134141 -1.028084 2.246457 46 1 0 3.113995 -0.062478 -1.418672 47 1 0 7.288001 -0.391213 1.238457 48 1 0 5.287296 0.568576 -2.446163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533269 4.239683 6.295226 0.000000 5 N 4.974406 3.361753 6.046365 2.987780 0.000000 6 N 2.561299 5.339697 8.681909 3.078770 4.873378 7 N 5.886123 4.486429 6.302736 2.864858 1.348984 8 N 7.043145 4.501912 5.882072 4.817978 2.186549 9 N 9.345892 12.843911 15.736220 9.503460 11.244867 10 C 3.802852 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818164 12 C 3.569208 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953731 4.144650 6.366079 2.813236 5.007729 15 C 1.744948 4.161219 7.819482 2.982474 4.307448 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258017 9.941583 4.324642 5.692304 19 C 6.533479 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107542 2.352072 4.143966 4.595015 21 C 5.818016 3.383972 5.776543 4.225491 1.341662 22 C 1.715563 6.008409 10.127335 5.048601 5.829424 23 C 7.477916 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638882 11.095956 5.128577 6.695263 25 C 7.008526 4.995660 6.174798 4.080492 2.086557 26 C 4.699586 8.729598 12.400802 6.498538 7.838471 27 C 4.972452 8.053819 11.023854 4.849847 6.784529 28 C 6.074762 10.004239 13.502426 7.427767 8.882026 29 C 6.290037 9.418476 12.244374 6.031737 7.964159 30 C 6.756562 10.312395 13.430524 7.226259 8.936902 31 C 8.190393 11.711218 14.695764 8.465030 10.198277 32 H 2.790081 2.390678 6.065821 3.303992 4.042679 33 H 3.267983 3.868238 7.411025 2.535628 2.078918 34 H 3.213940 2.281993 6.430300 3.349802 2.061125 35 H 4.399204 4.973710 6.907285 2.506105 5.190311 36 H 4.819701 3.961426 5.432214 3.116255 5.134222 37 H 3.893086 4.681884 7.064350 3.834962 5.915762 38 H 5.159807 4.537320 6.322837 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911821 40 H 6.950555 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674320 2.965057 5.834143 4.872589 2.128720 43 H 2.451873 6.814865 11.087159 6.080689 6.626969 44 H 7.964932 5.994905 6.593046 4.683887 3.127289 45 H 4.425598 8.703531 12.638373 6.989393 8.069751 46 H 4.903153 7.429027 10.097018 3.920003 6.111330 47 H 6.776311 10.866634 14.499144 8.468271 9.795842 48 H 7.116033 9.895873 12.363539 6.198613 8.278615 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614295 10.952219 13.042286 0.000000 10 C 3.211710 2.970009 4.411940 10.371297 0.000000 11 C 2.487817 4.469242 5.834309 10.045476 1.555651 12 C 3.587128 2.427380 3.601532 10.452279 1.547717 13 C 4.647116 3.294489 4.151134 11.795444 1.531810 14 C 2.991775 5.402366 6.896309 10.060869 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513735 4.081592 4.241382 12.908629 2.561756 17 C 5.450166 3.621608 4.528105 12.159086 2.551089 18 C 1.380554 6.096124 7.849058 6.862728 4.403862 19 C 6.839339 4.972238 4.701322 14.199103 3.854723 20 C 6.787394 4.590338 4.962817 13.509889 3.842218 21 C 6.098019 2.198852 1.322498 12.508994 3.526196 22 C 2.315602 6.491689 7.944687 7.762486 4.759482 23 C 7.360846 5.159132 5.023243 14.444960 4.320940 24 C 2.460231 6.870959 8.786213 5.387843 5.524907 25 C 6.530389 1.322039 1.355434 12.104153 4.072653 26 C 3.739470 8.069627 9.897497 4.831486 6.813943 27 C 2.841039 6.692260 8.788984 4.832756 5.585335 28 C 4.877476 8.960700 10.877314 3.508941 7.919118 29 C 4.225325 7.738631 9.875912 3.509230 6.886078 30 C 5.070406 8.811878 10.866672 2.596025 7.949325 31 C 6.474458 9.970783 12.051281 1.157967 9.279324 32 H 3.328553 4.934363 5.913739 10.940662 2.140959 33 H 3.029918 2.720542 4.205143 9.479799 2.159223 34 H 3.991346 3.302339 3.914612 11.058606 2.200556 35 H 2.749356 5.335503 7.093313 9.268021 2.809227 36 H 4.031436 5.490578 6.787802 11.021995 2.768253 37 H 3.215789 6.408759 7.849082 10.085441 3.494241 38 H 3.796410 2.055596 4.153761 9.735452 1.936663 39 H 5.212442 3.579647 4.910909 11.445201 2.724058 40 H 7.582251 5.775340 5.182111 15.049418 4.715371 41 H 7.523891 5.205750 5.608553 13.909849 4.717778 42 H 6.396935 3.226252 2.154750 13.064604 3.916324 43 H 3.358377 7.322034 8.671747 7.725772 5.769959 44 H 7.264280 2.101882 2.150719 12.353671 4.910880 45 H 4.092166 8.462279 10.132098 5.636000 7.099733 46 H 2.467993 5.925871 8.084913 5.652460 4.800916 47 H 5.842489 9.918340 11.772730 3.488053 8.900775 48 H 4.860684 7.885805 10.086256 3.488010 7.219995 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420321 5.879357 4.269422 2.216284 19 C 4.441564 4.372761 2.449539 4.858500 5.828232 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431149 6.003465 5.391947 22 C 3.914168 4.502748 6.160765 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164617 6.511821 24 C 4.939292 5.566497 7.018203 5.311188 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179347 26 C 6.158892 6.712922 8.315882 6.568155 4.720255 27 C 5.223224 5.816100 7.022144 5.362493 4.126421 28 C 7.353569 7.851404 9.420741 7.641893 5.971160 29 C 6.586493 7.097371 8.296141 6.629253 5.512087 30 C 7.536130 8.018071 9.411332 7.667392 6.300801 31 C 8.920027 9.355736 10.719820 8.979327 7.721008 32 H 1.095088 2.808351 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721354 1.089914 2.897964 4.203897 3.029679 35 H 2.159930 4.169750 3.512963 1.090458 2.735953 36 H 2.170102 4.239928 2.692717 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764322 3.749633 39 H 3.732505 3.917611 2.133169 3.573577 4.907363 40 H 5.160208 5.044359 3.426038 5.651289 6.478718 41 H 5.602445 5.736750 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751509 6.230572 5.525941 43 H 4.949067 5.360526 7.157287 5.826011 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334230 6.884714 8.582897 6.862481 4.839430 46 H 4.577714 5.205636 6.170096 4.620139 3.725577 47 H 8.291231 8.760335 10.408979 8.610932 6.866595 48 H 7.057955 7.533735 8.547103 6.969677 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400277 4.187310 6.864867 4.128045 4.807185 22 C 6.649516 7.246366 1.368322 8.004906 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116745 25 C 4.532539 4.156458 7.381292 5.129664 4.788945 26 C 9.123751 9.106416 2.508175 10.485426 10.473447 27 C 8.096038 7.515083 2.483990 9.392800 8.887789 28 C 10.319316 10.100446 3.778964 11.672530 11.479000 29 C 9.419328 8.686438 3.763419 10.697812 10.046576 30 C 10.451207 9.912550 4.266727 11.768528 11.285607 31 C 11.805138 11.138219 5.704769 13.107075 12.500006 32 H 2.765454 3.843351 4.315227 3.984447 4.807866 33 H 4.122917 4.471168 3.654320 5.449174 5.722864 34 H 2.942333 4.211024 4.673922 4.230575 5.211022 35 H 4.556163 3.776744 4.068853 5.573195 4.937097 36 H 3.387594 2.956003 5.334732 4.162755 3.802220 37 H 4.577959 4.587846 4.291165 5.535415 5.539267 38 H 3.963751 2.855140 4.915686 5.014316 4.169083 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333107 4.694762 7.089096 3.995693 5.206073 43 H 7.564734 8.281330 2.213398 8.911506 9.543470 44 H 5.406872 4.676015 8.122758 5.876324 5.191864 45 H 9.247604 9.498325 2.735501 10.612416 10.840040 46 H 7.326576 6.549362 2.672384 8.578577 7.911237 47 H 11.255770 11.134131 4.655525 12.617837 12.511310 48 H 9.758325 8.770116 4.633547 10.981274 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833169 0.000000 23 C 4.757428 8.824174 0.000000 24 C 7.927878 2.536965 9.767618 0.000000 25 C 2.091005 7.699697 5.218976 8.157911 0.000000 26 C 9.012329 3.023578 11.071411 1.401236 9.323909 27 C 8.091336 3.766465 9.712858 1.400757 7.972880 28 C 10.087370 4.405307 12.173984 2.421843 10.196540 29 C 9.271222 4.947952 10.947645 2.421763 8.973082 30 C 10.203563 5.203665 12.117463 2.791818 10.036437 31 C 11.465298 6.617547 13.394552 4.229876 11.154562 32 H 4.770392 4.231080 4.835996 5.697104 5.925029 33 H 3.246456 3.814682 6.102481 4.684893 3.888326 34 H 2.643254 4.438595 5.189351 5.964093 4.134463 35 H 6.320720 4.867872 5.699449 4.860004 6.509972 36 H 5.985847 5.798785 4.305964 6.373701 6.460860 37 H 6.875736 4.679304 5.931983 5.331548 7.535597 38 H 3.771418 5.620939 5.059965 5.619231 3.252220 39 H 4.683144 7.216723 3.372613 7.354127 4.242477 40 H 4.579184 8.521092 2.162894 9.984519 5.827206 41 H 5.644798 9.388120 2.141289 9.781827 5.304573 42 H 1.081180 6.856179 4.882333 8.266406 3.151920 43 H 7.552454 1.079887 9.794428 2.941805 8.485313 44 H 3.135258 8.549832 5.752520 8.770815 1.080467 45 H 9.158528 2.728229 11.316549 2.161789 9.692135 46 H 7.445055 4.029843 8.801545 2.146367 7.210224 47 H 10.962567 5.069662 13.168885 3.406335 11.133986 48 H 9.599480 5.890132 11.099448 3.406530 9.075923 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151110 8.075786 7.530087 8.391202 33 H 5.786682 4.960702 6.884712 6.204579 7.063404 34 H 6.995792 6.429957 8.227347 7.750874 8.559081 35 H 6.180098 4.658304 7.120041 5.841394 6.973965 36 H 7.649643 6.346184 8.706527 7.581258 8.675802 37 H 6.462081 5.534686 7.555429 6.775252 7.690943 38 H 6.958613 5.260803 7.820170 6.349987 7.554605 39 H 8.744967 6.944586 9.631067 8.024004 9.310149 40 H 11.155495 10.227878 12.390983 11.559720 12.575291 41 H 11.163002 9.422677 12.094963 10.502522 11.794155 42 H 9.281061 8.591533 10.435886 9.826239 10.682598 43 H 2.917280 4.303905 4.247984 5.302283 5.277673 44 H 9.943447 8.441757 10.715179 9.332838 10.435056 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388698 3.331487 0.000000 34 H 9.937566 2.564117 1.782712 0.000000 35 H 8.222558 3.061683 4.264267 4.697651 0.000000 36 H 9.960131 2.503630 4.746088 4.523807 1.777639 37 H 9.003552 2.488678 4.907939 4.832002 1.774801 38 H 8.734640 4.038609 2.564731 3.506023 3.447966 39 H 10.467104 4.296942 4.513388 4.671073 3.444029 40 H 13.940328 4.520142 6.127556 4.696906 6.459980 41 H 12.944512 5.781684 6.577701 6.218660 5.487904 42 H 11.991122 4.678804 3.637617 2.535338 6.706587 43 H 6.619902 5.167465 4.629958 5.200450 5.930453 44 H 11.464931 6.865113 4.777785 5.186223 7.124157 45 H 4.587563 6.826802 5.993594 7.001220 6.635674 46 H 4.601497 5.589843 4.455340 5.929088 3.817673 47 H 2.673790 8.951766 7.780622 9.068262 8.134854 48 H 2.673132 8.066144 6.689205 8.290325 6.069932 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799588 0.000000 39 H 3.088042 4.628125 2.393978 0.000000 40 H 4.983749 6.205698 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728974 2.502537 4.297242 42 H 6.207362 6.992186 4.582395 5.347794 4.209577 43 H 6.843342 5.656722 6.599121 8.271679 9.361416 44 H 7.147116 8.296638 3.769569 4.603997 6.602421 45 H 7.949993 6.661716 7.479993 9.249010 11.194642 46 H 5.529085 4.944658 4.338201 5.922147 9.465306 47 H 9.687198 8.461141 8.854983 10.690894 13.299181 48 H 7.836201 7.198892 6.441459 8.002401 11.899769 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.430332 7.506889 0.000000 44 H 5.508104 4.168238 9.338744 0.000000 45 H 11.601070 9.305356 2.268902 10.390972 0.000000 46 H 8.400475 8.012663 4.772814 7.647608 4.294946 47 H 13.148241 11.264296 4.704698 11.663057 2.461866 48 H 10.447019 10.245190 6.322062 9.321011 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871804793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000585 -0.000003075 -0.000001922 2 9 0.000000374 -0.000002415 -0.000000331 3 9 -0.000000230 0.000001260 0.000000223 4 8 -0.000000279 0.000001381 0.000000632 5 7 0.000000006 -0.000001061 0.000002995 6 7 0.000000108 -0.000000218 -0.000001453 7 7 -0.000000296 0.000000184 0.000003897 8 7 -0.000000197 -0.000001249 0.000005074 9 7 -0.000000388 0.000002755 -0.000000590 10 6 -0.000000005 -0.000000027 0.000000208 11 6 0.000000150 -0.000000427 -0.000001624 12 6 0.000000123 -0.000001373 0.000001412 13 6 -0.000000116 0.000000342 0.000000161 14 6 0.000000001 0.000001028 -0.000002805 15 6 0.000000306 -0.000001132 -0.000001653 16 6 0.000000187 -0.000000888 -0.000000075 17 6 -0.000000310 0.000001932 0.000000505 18 6 0.000000240 -0.000001081 -0.000001532 19 6 0.000000100 -0.000000619 -0.000000060 20 6 -0.000000377 0.000002260 0.000000472 21 6 0.000000158 -0.000002093 0.000003705 22 6 0.000000576 -0.000002839 -0.000001778 23 6 -0.000000155 0.000000979 0.000000226 24 6 0.000000141 -0.000000303 -0.000001339 25 6 -0.000000282 0.000000149 0.000005083 26 6 0.000000303 -0.000001161 -0.000001681 27 6 -0.000000169 0.000001363 -0.000000857 28 6 0.000000137 -0.000000385 -0.000001501 29 6 -0.000000291 0.000002139 -0.000000591 30 6 -0.000000097 0.000001296 -0.000000975 31 6 -0.000000313 0.000002090 -0.000000738 32 1 0.000000355 -0.000001437 -0.000002029 33 1 0.000000101 -0.000001416 0.000001578 34 1 0.000000351 -0.000002590 0.000000929 35 1 -0.000000160 0.000002011 -0.000002406 36 1 -0.000000047 0.000001483 -0.000002783 37 1 0.000000157 0.000000673 -0.000004052 38 1 -0.000000335 0.000001549 0.000001816 39 1 -0.000000493 0.000002901 0.000000668 40 1 0.000000269 -0.000001614 -0.000000258 41 1 -0.000000590 0.000003478 0.000000696 42 1 0.000000272 -0.000003132 0.000003238 43 1 0.000000707 -0.000003733 -0.000001886 44 1 -0.000000549 0.000001047 0.000006043 45 1 0.000000504 -0.000002408 -0.000002143 46 1 -0.000000272 0.000001984 -0.000000543 47 1 0.000000268 -0.000001016 -0.000001763 48 1 -0.000000528 0.000003409 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 Search for a local minimum. Step number 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 55 DE= 5.68D-11 DEPred=-8.98D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00257 0.00363 0.00485 0.00543 Eigenvalues --- 0.00850 0.00935 0.01265 0.01465 0.01511 Eigenvalues --- 0.01595 0.01827 0.01940 0.02095 0.02108 Eigenvalues --- 0.02147 0.02154 0.02186 0.02186 0.02198 Eigenvalues --- 0.02202 0.02207 0.02213 0.02237 0.02245 Eigenvalues --- 0.02272 0.02274 0.02284 0.02332 0.02417 Eigenvalues --- 0.02477 0.02509 0.02575 0.02805 0.04051 Eigenvalues --- 0.04876 0.05157 0.05282 0.05642 0.05654 Eigenvalues --- 0.05720 0.05843 0.06624 0.06893 0.07043 Eigenvalues --- 0.07784 0.08424 0.08487 0.09232 0.12551 Eigenvalues --- 0.14283 0.14927 0.15901 0.15938 0.15965 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16008 Eigenvalues --- 0.16019 0.16078 0.16122 0.16286 0.17281 Eigenvalues --- 0.17424 0.19418 0.20413 0.21205 0.22031 Eigenvalues --- 0.22497 0.22740 0.23399 0.23921 0.24071 Eigenvalues --- 0.24338 0.24440 0.24890 0.24997 0.25031 Eigenvalues --- 0.25344 0.25542 0.25983 0.26928 0.27575 Eigenvalues --- 0.28336 0.29247 0.29645 0.30697 0.31481 Eigenvalues --- 0.32708 0.33672 0.33919 0.34097 0.34532 Eigenvalues --- 0.34565 0.34612 0.34651 0.35007 0.35118 Eigenvalues --- 0.35463 0.35487 0.35528 0.35562 0.35629 Eigenvalues --- 0.35680 0.35744 0.35943 0.36081 0.36341 Eigenvalues --- 0.37130 0.39663 0.40587 0.42116 0.42428 Eigenvalues --- 0.43020 0.43422 0.44363 0.45923 0.46115 Eigenvalues --- 0.46735 0.46821 0.47293 0.47534 0.47683 Eigenvalues --- 0.48055 0.49033 0.49531 0.50713 0.52610 Eigenvalues --- 0.53104 0.53331 0.54865 0.56868 0.60599 Eigenvalues --- 0.63701 0.66547 1.29363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.40946943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39119 0.60881 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 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 -0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 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1.92533 A55 2.13952 0.00000 -0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 -0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 -0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 -0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 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D43 1.25839 0.00000 -0.00000 0.00000 -0.00000 1.25839 D44 -0.85261 -0.00000 -0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 -0.00000 -0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 -0.00000 -0.00000 0.00000 0.00000 -2.91228 D47 1.25990 -0.00000 -0.00000 0.00000 0.00000 1.25990 D48 -3.04127 -0.00000 -0.00000 0.00000 0.00000 -3.04127 D49 0.10202 -0.00000 -0.00000 0.00000 0.00000 0.10202 D50 1.18382 0.00000 -0.00000 0.00000 0.00000 1.18382 D51 -1.95608 0.00000 -0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 -0.00000 -0.00000 0.00000 0.00000 -0.93495 D53 2.20834 -0.00000 -0.00000 0.00000 0.00000 2.20834 D54 1.10698 0.00000 0.00000 -0.00000 -0.00000 1.10698 D55 -0.99398 0.00000 0.00000 -0.00000 -0.00000 -0.99398 D56 -3.08675 0.00000 0.00000 -0.00000 -0.00000 -3.08675 D57 -1.06129 -0.00000 0.00000 -0.00000 -0.00000 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 0.00000 -0.00000 -0.00000 1.02817 D60 -3.12773 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D61 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0.00000 -0.00000 0.00000 0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 0.00000 0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95578 0.00000 0.00001 0.00000 0.00001 -2.95577 D90 0.18592 0.00000 0.00001 0.00000 0.00001 0.18593 D91 0.19426 0.00000 0.00001 0.00000 0.00001 0.19427 D92 -2.94722 0.00000 0.00001 0.00000 0.00001 -2.94721 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02160 0.00000 0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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=-7.831999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554413 2.612617 2 9 0 -3.554103 -0.918746 1.742608 3 9 0 -6.940548 -0.985275 -1.485641 4 8 0 -0.784115 0.303303 -1.225333 5 7 0 -2.199461 2.004267 0.782240 6 7 0 1.568148 -1.038742 0.239116 7 7 0 -1.991283 2.741561 -0.328084 8 7 0 -3.824343 3.467292 0.764423 9 7 0 8.693692 0.786811 -1.728490 10 6 0 -1.506139 -0.181089 -0.119025 11 6 0 -0.868132 -1.540065 0.288630 12 6 0 -1.384155 0.833178 1.043648 13 6 0 -2.976525 -0.398001 -0.489640 14 6 0 -0.782424 -2.491878 -0.907151 15 6 0 0.497501 -1.352358 0.898676 16 6 0 -3.934370 -0.761364 0.455053 17 6 0 -3.421658 -0.240912 -1.802849 18 6 0 2.667397 -0.934175 1.067758 19 6 0 -5.270293 -0.964679 0.156695 20 6 0 -4.753944 -0.436101 -2.156025 21 6 0 -3.301357 2.439527 1.411869 22 6 0 2.413732 -1.176036 2.390430 23 6 0 -5.653382 -0.794674 -1.165165 24 6 0 3.971995 -0.574264 0.481012 25 6 0 -2.989389 3.607824 -0.294021 26 6 0 5.156440 -0.667294 1.223912 27 6 0 4.031438 -0.129801 -0.846030 28 6 0 6.373267 -0.316091 0.661468 29 6 0 5.243948 0.222401 -1.419618 30 6 0 6.418297 0.131046 -0.664586 31 6 0 7.678713 0.494299 -1.254001 32 1 0 -1.521197 -1.971809 1.054346 33 1 0 -0.339198 1.142127 1.125802 34 1 0 -1.713610 0.407245 1.991251 35 1 0 -0.121854 -2.073023 -1.666959 36 1 0 -1.771675 -2.649999 -1.342627 37 1 0 -0.383976 -3.456957 -0.587173 38 1 0 -1.023637 1.239217 -1.344009 39 1 0 -2.696366 0.033119 -2.559919 40 1 0 -5.980226 -1.242329 0.925502 41 1 0 -5.096638 -0.315152 -3.176438 42 1 0 -3.668928 1.986824 2.322309 43 1 0 3.092682 -1.145370 3.229622 44 1 0 -3.111379 4.364562 -1.055517 45 1 0 5.134141 -1.028109 2.246451 46 1 0 3.113991 -0.062453 -1.418664 47 1 0 7.288001 -0.391231 1.238454 48 1 0 5.287292 0.568607 -2.446151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441999 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533272 4.239683 6.295225 0.000000 5 N 4.974404 3.361751 6.046366 2.987781 0.000000 6 N 2.561299 5.339695 8.681910 3.078772 4.873373 7 N 5.886124 4.486426 6.302734 2.864858 1.348984 8 N 7.043142 4.501911 5.882080 4.817981 2.186549 9 N 9.345891 12.843907 15.736223 9.503461 11.244855 10 C 3.802852 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116815 6.350596 2.386870 3.818165 12 C 3.569206 2.875145 6.370053 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827083 14 C 3.953731 4.144657 6.366082 2.813233 5.007730 15 C 1.744948 4.161218 7.819481 2.982476 4.307446 16 C 5.222679 1.351728 3.585183 3.725765 3.281109 17 C 6.218362 3.612100 3.610717 2.754330 3.635557 18 C 2.535283 6.258013 9.941583 4.324645 5.692299 19 C 6.533474 2.337207 2.342529 4.862466 4.316938 20 C 7.371675 4.107543 2.352072 4.143966 4.595017 21 C 5.818012 3.383972 5.776551 4.225493 1.341662 22 C 1.715563 6.008405 10.127333 5.048604 5.829422 23 C 7.477912 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638878 11.095957 5.128579 6.695255 25 C 7.008525 4.995658 6.174801 4.080495 2.086557 26 C 4.699586 8.729595 12.400802 6.498542 7.838469 27 C 4.972452 8.053814 11.023857 4.849845 6.784513 28 C 6.074762 10.004236 13.502428 7.427771 8.882022 29 C 6.290036 9.418471 12.244377 6.031735 7.964143 30 C 6.756562 10.312391 13.430526 7.226260 8.936891 31 C 8.190393 11.711213 14.695767 8.465031 10.198265 32 H 2.790081 2.390681 6.065819 3.303992 4.042681 33 H 3.267984 3.868238 7.411025 2.535628 2.078918 34 H 3.213935 2.281993 6.430300 3.349803 2.061125 35 H 4.399205 4.973715 6.907290 2.506102 5.190310 36 H 4.819701 3.961435 5.432219 3.116251 5.134223 37 H 3.893086 4.681891 7.064354 3.834959 5.915762 38 H 5.159809 4.537320 6.322836 0.973340 2.547312 39 H 6.417859 4.489265 4.494917 2.347515 3.911824 40 H 6.950550 2.580395 2.608046 5.832207 4.985488 41 H 8.324260 5.190448 2.589954 4.773590 5.426276 42 H 5.674313 2.965059 5.834153 4.872592 2.128720 43 H 2.451873 6.814860 11.087156 6.080693 6.626966 44 H 7.964932 5.994902 6.593049 4.683890 3.127289 45 H 4.425598 8.703528 12.638372 6.989398 8.069755 46 H 4.903153 7.429021 10.097021 3.919998 6.111308 47 H 6.776311 10.866631 14.499145 8.468275 9.795841 48 H 7.116032 9.895868 12.363543 6.198610 8.278593 6 7 8 9 10 6 N 0.000000 7 N 5.223213 0.000000 8 N 7.046932 2.253966 0.000000 9 N 7.614296 10.952209 13.042269 0.000000 10 C 3.211709 2.970009 4.411942 10.371295 0.000000 11 C 2.487817 4.469242 5.834311 10.045477 1.555651 12 C 3.587123 2.427380 3.601532 10.452268 1.547717 13 C 4.647116 3.294488 4.151140 11.795444 1.531810 14 C 2.991775 5.402364 6.896313 10.060873 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513735 4.081590 4.241385 12.908627 2.561756 17 C 5.450167 3.621609 4.528114 12.159090 2.551089 18 C 1.380554 6.096122 7.849051 6.862727 4.403861 19 C 6.839339 4.972236 4.701327 14.199103 3.854723 20 C 6.787395 4.590338 4.962827 13.509894 3.842218 21 C 6.098015 2.198853 1.322498 12.508978 3.526198 22 C 2.315602 6.491690 7.944682 7.762485 4.759482 23 C 7.360847 5.159131 5.023251 14.444963 4.320940 24 C 2.460231 6.870955 8.786205 5.387842 5.524906 25 C 6.530387 1.322040 1.355434 12.104140 4.072655 26 C 3.739469 8.069630 9.897494 4.831486 6.813943 27 C 2.841041 6.692246 8.788966 4.832756 5.585331 28 C 4.877476 8.960700 10.877308 3.508941 7.919118 29 C 4.225327 7.738617 9.875892 3.509230 6.886074 30 C 5.070407 8.811870 10.866659 2.596025 7.949323 31 C 6.474458 9.970774 12.051266 1.157967 9.279322 32 H 3.328553 4.934364 5.913743 10.940663 2.140959 33 H 3.029912 2.720544 4.205142 9.479786 2.159224 34 H 3.991340 3.302339 3.914612 11.058593 2.200556 35 H 2.749357 5.335500 7.093316 9.268025 2.809226 36 H 4.031437 5.490577 6.787809 11.021999 2.768253 37 H 3.215790 6.408758 7.849086 10.085446 3.494241 38 H 3.796411 2.055597 4.153764 9.735450 1.936663 39 H 5.212443 3.579649 4.910919 11.445207 2.724057 40 H 7.582250 5.775337 5.182114 15.049417 4.715371 41 H 7.523893 5.205751 5.608565 13.909856 4.717778 42 H 6.396929 3.226252 2.154750 13.064585 3.916327 43 H 3.358377 7.322035 8.671741 7.725770 5.769959 44 H 7.264279 2.101882 2.150719 12.353659 4.910882 45 H 4.092164 8.462288 10.132101 5.636000 7.099735 46 H 2.467996 5.925849 8.084890 5.652460 4.800909 47 H 5.842488 9.918344 11.772727 3.488053 8.900776 48 H 4.860685 7.885784 10.086230 3.488010 7.219990 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845133 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420316 5.879356 4.269422 2.216284 19 C 4.441565 4.372761 2.449539 4.858505 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797854 2.528162 3.431154 6.003468 5.391946 22 C 3.914168 4.502745 6.160764 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164621 6.511821 24 C 4.939293 5.566489 7.018203 5.311190 3.584967 25 C 5.598212 3.473441 4.010620 6.515596 6.179347 26 C 6.158891 6.712920 8.315882 6.568153 4.720254 27 C 5.223225 5.816086 7.022143 5.362500 4.126422 28 C 7.353569 7.851400 9.420742 7.641892 5.971159 29 C 6.586495 7.097357 8.296140 6.629260 5.512088 30 C 7.536131 8.018061 9.411332 7.667395 6.300801 31 C 8.920028 9.355726 10.719820 8.979331 7.721008 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187522 2.640853 34 H 2.721355 1.089914 2.897964 4.203898 3.029676 35 H 2.159930 4.169748 3.512965 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764320 3.749634 39 H 3.732503 3.917612 2.133169 3.573574 4.907363 40 H 5.160209 5.044358 3.426037 5.651295 6.478717 41 H 5.602443 5.736751 3.423540 5.338562 6.998338 42 H 4.941585 2.861129 3.751516 6.230577 5.525938 43 H 4.949067 5.360523 7.157286 5.826012 3.494441 44 H 6.457826 4.456508 4.797959 7.242708 7.037475 45 H 6.334228 6.884716 8.582898 6.862475 4.839428 46 H 4.577716 5.205617 6.170094 4.620151 3.725579 47 H 8.291230 8.760333 10.408980 8.610929 6.866594 48 H 7.057957 7.533717 8.547101 6.969687 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400280 4.187318 6.864860 4.128049 4.807194 22 C 6.649514 7.246366 1.368322 8.004903 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908622 7.745532 1.475054 9.256214 9.116747 25 C 4.532539 4.156464 7.381289 5.129664 4.788951 26 C 9.123750 9.106418 2.508175 10.485425 10.473449 27 C 8.096035 7.515085 2.483990 9.392799 8.887792 28 C 10.319315 10.100449 3.778964 11.672530 11.479002 29 C 9.419326 8.686441 3.763419 10.697812 10.046580 30 C 10.451206 9.912553 4.266727 11.768528 11.285611 31 C 11.805137 11.138223 5.704769 13.107075 12.500010 32 H 2.765454 3.843348 4.315227 3.984446 4.807862 33 H 4.122917 4.471169 3.654314 5.449174 5.722864 34 H 2.942333 4.211025 4.673914 4.230575 5.211023 35 H 4.556167 3.776745 4.068854 5.573200 4.937100 36 H 3.387601 2.956002 5.334733 4.162763 3.802221 37 H 4.577964 4.587845 4.291165 5.535420 5.539268 38 H 3.963751 2.855140 4.915688 5.014315 4.169083 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333113 4.694771 7.089087 3.995701 5.206083 43 H 7.564730 8.281330 2.213397 8.911502 9.543469 44 H 5.406871 4.676021 8.122756 5.876324 5.191869 45 H 9.247602 9.498327 2.735501 10.612415 10.840041 46 H 7.326574 6.549363 2.672384 8.578577 7.911240 47 H 11.255769 11.134134 4.655525 12.617837 12.511313 48 H 9.758323 8.770118 4.633547 10.981274 10.095545 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757435 8.824172 0.000000 24 C 7.927868 2.536965 9.767618 0.000000 25 C 2.091005 7.699696 5.218979 8.157905 0.000000 26 C 9.012324 3.023579 11.071412 1.401236 9.323909 27 C 8.091319 3.766464 9.712860 1.400757 7.972865 28 C 10.087362 4.405307 12.173985 2.421843 10.196538 29 C 9.271203 4.947951 10.947647 2.421763 8.973065 30 C 10.203549 5.203664 12.117465 2.791818 10.036427 31 C 11.465283 6.617546 13.394554 4.229876 11.154551 32 H 4.770396 4.231080 4.835994 5.697105 5.925031 33 H 3.246455 3.814680 6.102481 4.684884 3.888325 34 H 2.643254 4.438590 5.189352 5.964084 4.134463 35 H 6.320722 4.867873 5.699453 4.860006 6.509972 36 H 5.985854 5.798785 4.305969 6.373703 6.460863 37 H 6.875740 4.679304 5.931986 5.331549 7.535599 38 H 3.771421 5.620942 5.059964 5.619232 3.252223 39 H 4.683152 7.216725 3.372613 7.354130 4.242485 40 H 4.579187 8.521088 2.162894 9.984517 5.827206 41 H 5.644807 9.388120 2.141289 9.781830 5.304580 42 H 1.081180 6.856171 4.882342 8.266393 3.151920 43 H 7.552446 1.079888 9.794426 2.941804 8.485311 44 H 3.135258 8.549832 5.752523 8.770811 1.080467 45 H 9.158529 2.728230 11.316548 2.161789 9.692142 46 H 7.445032 4.029842 8.801547 2.146367 7.210201 47 H 10.962563 5.069662 13.168886 3.406335 11.133988 48 H 9.599456 5.890131 11.099451 3.406530 9.075900 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151112 8.075785 7.530089 8.391203 33 H 5.786680 4.960683 6.884707 6.204561 7.063392 34 H 6.995787 6.429943 8.227340 7.750859 8.559069 35 H 6.180096 4.658312 7.120041 5.841402 6.973969 36 H 7.649641 6.346190 8.706527 7.581265 8.675805 37 H 6.462078 5.534695 7.555427 6.775261 7.690947 38 H 6.958617 5.260797 7.820173 6.349981 7.554604 39 H 8.744971 6.944589 9.631071 8.024008 9.310154 40 H 11.155493 10.227876 12.390981 11.559719 12.575289 41 H 11.163005 9.422682 12.094968 10.502528 11.794161 42 H 9.281052 8.591514 10.435875 9.826218 10.682582 43 H 2.917281 4.303903 4.247983 5.302281 5.277671 44 H 9.943450 8.441743 10.715179 9.332822 10.435047 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388685 3.331490 0.000000 34 H 9.937554 2.564120 1.782712 0.000000 35 H 8.222562 3.061683 4.264263 4.697650 0.000000 36 H 9.960135 2.503630 4.746088 4.523810 1.777639 37 H 9.003556 2.488678 4.907938 4.832003 1.774801 38 H 8.734638 4.038609 2.564732 3.506023 3.447962 39 H 10.467109 4.296938 4.513389 4.671074 3.444027 40 H 13.940327 4.520142 6.127556 4.696906 6.459986 41 H 12.944519 5.781680 6.577702 6.218661 5.487906 42 H 11.991104 4.678809 3.637615 2.535337 6.706590 43 H 6.619900 5.167465 4.629957 5.200444 5.930454 44 H 11.464921 6.865115 4.777785 5.186223 7.124158 45 H 4.587563 6.826800 5.993598 7.001219 6.635669 46 H 4.601497 5.589846 4.455315 5.929070 3.817687 47 H 2.673790 8.951765 7.780620 9.068257 8.134851 48 H 2.673132 8.066146 6.689182 8.290308 6.069943 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799585 0.000000 39 H 3.088037 4.628121 2.393979 0.000000 40 H 4.983758 6.205705 5.989701 4.955669 0.000000 41 H 4.457549 6.227713 4.728974 2.502538 4.297242 42 H 6.207370 6.992192 4.582397 5.347803 4.209584 43 H 6.843343 5.656722 6.599124 8.271681 9.361411 44 H 7.147118 8.296640 3.769572 4.604005 6.602419 45 H 7.949988 6.661707 7.480000 9.249013 11.194639 46 H 5.529096 4.944674 4.338189 5.922149 9.465305 47 H 9.687195 8.461136 8.854988 10.690899 13.299179 48 H 7.836211 7.198906 6.441449 8.002405 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129736 0.000000 43 H 10.430332 7.506878 0.000000 44 H 5.508111 4.168238 9.338744 0.000000 45 H 11.601072 9.305353 2.268906 10.390982 0.000000 46 H 8.400480 8.012640 4.772811 7.647586 4.294946 47 H 13.148246 11.264288 4.704698 11.663061 2.461866 48 H 10.447026 10.245166 6.322059 9.320988 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872270826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2277 86. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000667 -0.000003317 -0.000001958 2 9 0.000000418 -0.000002447 -0.000000352 3 9 -0.000000214 0.000001266 0.000000226 4 8 -0.000000241 0.000001482 0.000000641 5 7 -0.000000013 -0.000001257 0.000002996 6 7 0.000000167 -0.000000204 -0.000001486 7 7 -0.000000122 0.000000349 0.000003911 8 7 -0.000000069 -0.000001258 0.000005071 9 7 -0.000000407 0.000002730 -0.000000591 10 6 -0.000000059 0.000000031 0.000000180 11 6 0.000000176 -0.000000437 -0.000001592 12 6 0.000000132 -0.000001408 0.000001359 13 6 -0.000000061 0.000000356 0.000000198 14 6 0.000000025 0.000001021 -0.000002784 15 6 0.000000222 -0.000000980 -0.000001588 16 6 0.000000108 -0.000000858 -0.000000086 17 6 -0.000000314 0.000001931 0.000000486 18 6 0.000000281 -0.000001235 -0.000001546 19 6 0.000000130 -0.000000624 -0.000000056 20 6 -0.000000401 0.000002255 0.000000492 21 6 0.000000016 -0.000001956 0.000003674 22 6 0.000000502 -0.000002606 -0.000001784 23 6 -0.000000161 0.000000959 0.000000232 24 6 0.000000107 -0.000000308 -0.000001369 25 6 -0.000000487 0.000000033 0.000005082 26 6 0.000000287 -0.000001106 -0.000001688 27 6 -0.000000158 0.000001303 -0.000000788 28 6 0.000000157 -0.000000326 -0.000001489 29 6 -0.000000295 0.000002099 -0.000000629 30 6 -0.000000181 0.000001256 -0.000000931 31 6 -0.000000220 0.000002134 -0.000000765 32 1 0.000000352 -0.000001427 -0.000001998 33 1 0.000000138 -0.000001435 0.000001567 34 1 0.000000347 -0.000002589 0.000000935 35 1 -0.000000168 0.000002004 -0.000002397 36 1 -0.000000065 0.000001491 -0.000002795 37 1 0.000000141 0.000000661 -0.000004040 38 1 -0.000000356 0.000001549 0.000001829 39 1 -0.000000503 0.000002918 0.000000671 40 1 0.000000269 -0.000001617 -0.000000277 41 1 -0.000000589 0.000003484 0.000000692 42 1 0.000000290 -0.000003163 0.000003240 43 1 0.000000685 -0.000003731 -0.000001883 44 1 -0.000000519 0.000001029 0.000006047 45 1 0.000000504 -0.000002367 -0.000002111 46 1 -0.000000269 0.000001934 -0.000000569 47 1 0.000000259 -0.000000971 -0.000001759 48 1 -0.000000508 0.000003353 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001653 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 0.000000042 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 56 DE= -3.41D-11 DEPred=-7.83D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00087 0.00277 0.00390 0.00483 0.00571 Eigenvalues --- 0.00856 0.00936 0.01293 0.01478 0.01512 Eigenvalues --- 0.01591 0.01828 0.01940 0.02095 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02200 Eigenvalues --- 0.02201 0.02207 0.02213 0.02237 0.02245 Eigenvalues --- 0.02272 0.02276 0.02284 0.02333 0.02443 Eigenvalues --- 0.02480 0.02513 0.02575 0.02808 0.04051 Eigenvalues --- 0.04879 0.05156 0.05285 0.05641 0.05658 Eigenvalues --- 0.05720 0.05838 0.06807 0.06976 0.07177 Eigenvalues --- 0.07809 0.08435 0.08495 0.09234 0.12577 Eigenvalues --- 0.14364 0.14984 0.15908 0.15929 0.15975 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16074 0.16123 0.16295 0.17290 Eigenvalues --- 0.17456 0.19525 0.20418 0.21151 0.22027 Eigenvalues --- 0.22502 0.22732 0.23412 0.23932 0.24090 Eigenvalues --- 0.24332 0.24439 0.24895 0.24996 0.25049 Eigenvalues --- 0.25335 0.25534 0.25987 0.26962 0.27582 Eigenvalues --- 0.28381 0.29259 0.29644 0.30676 0.31495 Eigenvalues --- 0.32700 0.33703 0.33902 0.34105 0.34532 Eigenvalues --- 0.34567 0.34606 0.34647 0.35012 0.35155 Eigenvalues --- 0.35460 0.35482 0.35527 0.35569 0.35630 Eigenvalues --- 0.35679 0.35751 0.35943 0.36080 0.36345 Eigenvalues --- 0.37159 0.39758 0.40596 0.42122 0.42450 Eigenvalues --- 0.43061 0.43416 0.44425 0.45910 0.46162 Eigenvalues --- 0.46737 0.46844 0.47293 0.47531 0.47685 Eigenvalues --- 0.48072 0.49171 0.49552 0.50868 0.52581 Eigenvalues --- 0.53094 0.53415 0.54884 0.56871 0.60680 Eigenvalues --- 0.63709 0.66708 1.29323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.21276663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59353 0.40647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 2.04886 0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 0.00000 1.89926 A35 1.89580 0.00000 -0.00000 -0.00000 -0.00000 1.89580 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.399121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554400 2.612623 2 9 0 -3.554108 -0.918761 1.742604 3 9 0 -6.940538 -0.985282 -1.485660 4 8 0 -0.784111 0.303317 -1.225318 5 7 0 -2.199475 2.004269 0.782250 6 7 0 1.568151 -1.038734 0.239121 7 7 0 -1.991286 2.741570 -0.328066 8 7 0 -3.824372 3.467276 0.764413 9 7 0 8.693697 0.786780 -1.728511 10 6 0 -1.506139 -0.181081 -0.119016 11 6 0 -0.868129 -1.540056 0.288639 12 6 0 -1.384166 0.833183 1.043661 13 6 0 -2.976523 -0.397998 -0.489639 14 6 0 -0.782420 -2.491870 -0.907141 15 6 0 0.497504 -1.352347 0.898683 16 6 0 -3.934370 -0.761372 0.455048 17 6 0 -3.421651 -0.240901 -1.802848 18 6 0 2.667402 -0.934167 1.067760 19 6 0 -5.270290 -0.964691 0.156682 20 6 0 -4.753935 -0.436093 -2.156031 21 6 0 -3.301386 2.439514 1.411863 22 6 0 2.413738 -1.176024 2.390433 23 6 0 -5.653375 -0.794678 -1.165178 24 6 0 3.972000 -0.574263 0.481010 25 6 0 -2.989403 3.607823 -0.294016 26 6 0 5.156445 -0.667294 1.223908 27 6 0 4.031441 -0.129806 -0.846033 28 6 0 6.373273 -0.316098 0.661459 29 6 0 5.243951 0.222388 -1.419627 30 6 0 6.418301 0.131031 -0.664597 31 6 0 7.678718 0.494275 -1.254017 32 1 0 -1.521192 -1.971801 1.054357 33 1 0 -0.339210 1.142135 1.125822 34 1 0 -1.713626 0.407246 1.991261 35 1 0 -0.121852 -2.073014 -1.666950 36 1 0 -1.771672 -2.649992 -1.342617 37 1 0 -0.383971 -3.456947 -0.587163 38 1 0 -1.023634 1.239232 -1.343991 39 1 0 -2.696357 0.033140 -2.559913 40 1 0 -5.980225 -1.242350 0.925484 41 1 0 -5.096625 -0.315138 -3.176444 42 1 0 -3.668967 1.986802 2.322295 43 1 0 3.092689 -1.145357 3.229625 44 1 0 -3.111388 4.364563 -1.055510 45 1 0 5.134148 -1.028104 2.246448 46 1 0 3.113993 -0.062458 -1.418666 47 1 0 7.288009 -0.391240 1.238444 48 1 0 5.287294 0.568589 -2.446161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533266 4.239683 6.295226 0.000000 5 N 4.974407 3.361757 6.046364 2.987779 0.000000 6 N 2.561299 5.339699 8.681908 3.078769 4.873383 7 N 5.886121 4.486436 6.302741 2.864858 1.348984 8 N 7.043149 4.501913 5.882058 4.817972 2.186550 9 N 9.345892 12.843918 15.736216 9.503462 11.244883 10 C 3.802852 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116810 6.350596 2.386870 3.818164 12 C 3.569209 2.875148 6.370051 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827082 14 C 3.953731 4.144644 6.366075 2.813238 5.007729 15 C 1.744948 4.161221 7.819483 2.982472 4.307450 16 C 5.222687 1.351728 3.585183 3.725765 3.281111 17 C 6.218366 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258021 9.941584 4.324640 5.692312 19 C 6.533483 2.337207 2.342529 4.862466 4.316940 20 C 7.371680 4.107542 2.352072 4.143966 4.595011 21 C 5.818022 3.383972 5.776530 4.225486 1.341662 22 C 1.715563 6.008415 10.127338 5.048598 5.829430 23 C 7.477920 3.588525 1.340086 4.991888 4.853453 24 C 3.981456 7.638887 11.095955 5.128576 6.695273 25 C 7.008526 4.995665 6.174796 4.080489 2.086557 26 C 4.699586 8.729606 12.400802 6.498538 7.838487 27 C 4.972452 8.053822 11.023852 4.849845 6.784534 28 C 6.074763 10.004247 13.502426 7.427768 8.882044 29 C 6.290036 9.418480 12.244371 6.031736 7.964167 30 C 6.756562 10.312401 13.430521 7.226260 8.936915 31 C 8.190393 11.711224 14.695761 8.465031 10.198292 32 H 2.790082 2.390674 6.065824 3.303992 4.042677 33 H 3.267981 3.868239 7.411024 2.535629 2.078918 34 H 3.213945 2.281994 6.430298 3.349803 2.061125 35 H 4.399204 4.973704 6.907279 2.506107 5.190312 36 H 4.819701 3.961417 5.432209 3.116259 5.134220 37 H 3.893086 4.681877 7.064348 3.834963 5.915762 38 H 5.159803 4.537322 6.322839 0.973340 2.547309 39 H 6.417861 4.489265 4.494917 2.347515 3.911816 40 H 6.950561 2.580395 2.608045 5.832207 4.985491 41 H 8.324265 5.190448 2.589954 4.773590 5.426268 42 H 5.674329 2.965052 5.834123 4.872584 2.128720 43 H 2.451873 6.814873 11.087163 6.080686 6.626974 44 H 7.964932 5.994910 6.593047 4.683884 3.127289 45 H 4.425598 8.703540 12.638375 6.989394 8.069770 46 H 4.903153 7.429027 10.097014 3.919998 6.111328 47 H 6.776311 10.866644 14.499144 8.468272 9.795863 48 H 7.116032 9.895875 12.363534 6.198612 8.278619 6 7 8 9 10 6 N 0.000000 7 N 5.223217 0.000000 8 N 7.046940 2.253966 0.000000 9 N 7.614295 10.952229 13.042308 0.000000 10 C 3.211711 2.970011 4.411935 10.371301 0.000000 11 C 2.487817 4.469243 5.834305 10.045475 1.555651 12 C 3.587134 2.427380 3.601532 10.452292 1.547717 13 C 4.647116 3.294493 4.151125 11.795445 1.531810 14 C 2.991773 5.402368 6.896302 10.060865 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513736 4.081598 4.241376 12.908632 2.561756 17 C 5.450165 3.621609 4.528089 12.159084 2.551089 18 C 1.380554 6.096126 7.849067 6.862728 4.403864 19 C 6.839339 4.972245 4.701314 14.199104 3.854723 20 C 6.787392 4.590340 4.962799 13.509885 3.842218 21 C 6.098026 2.198853 1.322498 12.509017 3.526191 22 C 2.315602 6.491689 7.944696 7.762486 4.759483 23 C 7.360846 5.159137 5.023229 14.444958 4.320940 24 C 2.460230 6.870964 8.786226 5.387842 5.524910 25 C 6.530392 1.322040 1.355434 12.104168 4.072652 26 C 3.739469 8.069638 9.897519 4.831486 6.813947 27 C 2.841040 6.692260 8.788990 4.832756 5.585336 28 C 4.877476 8.960711 10.877338 3.508941 7.919122 29 C 4.225326 7.738634 9.875921 3.509230 6.886079 30 C 5.070406 8.811886 10.866690 2.596025 7.949329 31 C 6.474458 9.970792 12.051302 1.157967 9.279328 32 H 3.328553 4.934364 5.913735 10.940662 2.140959 33 H 3.029927 2.720540 4.205146 9.479816 2.159224 34 H 3.991355 3.302339 3.914612 11.058622 2.200556 35 H 2.749355 5.335505 7.093306 9.268016 2.809227 36 H 4.031434 5.490582 6.787792 11.021990 2.768253 37 H 3.215786 6.408761 7.849076 10.085433 3.494241 38 H 3.796409 2.055596 4.153755 9.735456 1.936663 39 H 5.212440 3.579646 4.910892 11.445197 2.724058 40 H 7.582252 5.775348 5.182106 15.049421 4.715371 41 H 7.523890 5.205752 5.608533 13.909842 4.717778 42 H 6.396944 3.226252 2.154750 13.064630 3.916318 43 H 3.358377 7.322034 8.671758 7.725772 5.769960 44 H 7.264281 2.101882 2.150719 12.353684 4.910879 45 H 4.092165 8.462292 10.132125 5.636000 7.099738 46 H 2.467995 5.925863 8.084910 5.652460 4.800914 47 H 5.842488 9.918355 11.772759 3.488053 8.900780 48 H 4.860684 7.885804 10.086260 3.488010 7.219996 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845122 4.493058 17 C 3.547196 3.661641 1.395470 3.582554 4.888083 18 C 3.670709 4.420329 5.879358 4.269420 2.216284 19 C 4.441563 4.372762 2.449539 4.858495 5.828233 20 C 4.721719 4.817098 2.436700 4.643153 6.143974 21 C 4.797849 2.528162 3.431139 6.003458 5.391950 22 C 3.914168 4.502753 6.160767 4.777120 2.434822 23 C 5.056456 5.074943 2.789130 5.164614 6.511822 24 C 4.939292 5.566506 7.018205 5.311186 3.584966 25 C 5.598209 3.473441 4.010615 6.515592 6.179347 26 C 6.158891 6.712937 8.315884 6.568148 4.720254 27 C 5.223224 5.816106 7.022144 5.362494 4.126421 28 C 7.353568 7.851419 9.420743 7.641887 5.971159 29 C 6.586494 7.097379 8.296140 6.629252 5.512087 30 C 7.536130 8.018083 9.411334 7.667388 6.300801 31 C 8.920027 9.355749 10.719821 8.979323 7.721008 32 H 1.095088 2.808349 2.641735 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721355 1.089914 2.897963 4.203897 3.029685 35 H 2.159930 4.169751 3.512959 1.090458 2.735953 36 H 2.170102 4.239928 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010986 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764325 3.749630 39 H 3.732508 3.917609 2.133169 3.573581 4.907363 40 H 5.160207 5.044360 3.426038 5.651282 6.478719 41 H 5.602446 5.736748 3.423540 5.338563 6.998339 42 H 4.941577 2.861129 3.751496 6.230563 5.525945 43 H 4.949067 5.360531 7.157290 5.826011 3.494441 44 H 6.457823 4.456508 4.797956 7.242705 7.037473 45 H 6.334227 6.884730 8.582901 6.862472 4.839428 46 H 4.577715 5.205637 6.170094 4.620145 3.725578 47 H 8.291229 8.760352 10.408982 8.610923 6.866594 48 H 7.057956 7.533741 8.547101 6.969679 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400270 4.187296 6.864879 4.128035 4.807170 22 C 6.649521 7.246367 1.368322 8.004911 8.520174 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908626 7.745529 1.475054 9.256217 9.116744 25 C 4.532540 4.156450 7.381297 5.129665 4.788938 26 C 9.123756 9.106415 2.508175 10.485430 10.473446 27 C 8.096038 7.515079 2.483990 9.392799 8.887786 28 C 10.319320 10.100445 3.778964 11.672533 11.478998 29 C 9.419329 8.686435 3.763419 10.697812 10.046572 30 C 10.451210 9.912548 4.266727 11.768529 11.285604 31 C 11.805141 11.138217 5.704769 13.107077 12.500002 32 H 2.765454 3.843355 4.315226 3.984448 4.807870 33 H 4.122918 4.471167 3.654329 5.449174 5.722863 34 H 2.942333 4.211022 4.673933 4.230574 5.211020 35 H 4.556157 3.776742 4.068851 5.573188 4.937094 36 H 3.387587 2.956005 5.334730 4.162747 3.802220 37 H 4.577954 4.587848 4.291161 5.535410 5.539268 38 H 3.963753 2.855140 4.915684 5.014318 4.169085 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333094 4.694745 7.089111 3.995676 5.206052 43 H 7.564739 8.281331 2.213397 8.911512 9.543472 44 H 5.406875 4.676010 8.122760 5.876327 5.191859 45 H 9.247609 9.498325 2.735501 10.612421 10.840041 46 H 7.326575 6.549357 2.672384 8.578575 7.911232 47 H 11.255776 11.134131 4.655525 12.617841 12.511310 48 H 9.758325 8.770111 4.633547 10.981272 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833180 0.000000 23 C 4.757414 8.824177 0.000000 24 C 7.927893 2.536965 9.767618 0.000000 25 C 2.091005 7.699700 5.218973 8.157919 0.000000 26 C 9.012352 3.023579 11.071412 1.401236 9.323924 27 C 8.091344 3.766464 9.712856 1.400757 7.972882 28 C 10.087394 4.405308 12.173984 2.421843 10.196557 29 C 9.271233 4.947951 10.947642 2.421763 8.973087 30 C 10.203583 5.203665 12.117462 2.791818 10.036449 31 C 11.465319 6.617547 13.394550 4.229876 11.154576 32 H 4.770388 4.231080 4.835999 5.697104 5.925027 33 H 3.246459 3.814686 6.102481 4.684906 3.888326 34 H 2.643255 4.438605 5.189350 5.964106 4.134463 35 H 6.320714 4.867871 5.699443 4.860001 6.509969 36 H 5.985837 5.798785 4.305959 6.373699 6.460857 37 H 6.875731 4.679302 5.931981 5.331542 7.535595 38 H 3.771414 5.620935 5.059966 5.619231 3.252217 39 H 4.683130 7.216722 3.372613 7.354124 4.242467 40 H 4.579177 8.521097 2.162894 9.984522 5.827210 41 H 5.644781 9.388120 2.141289 9.781824 5.304564 42 H 1.081180 6.856195 4.882313 8.266424 3.151920 43 H 7.552467 1.079887 9.794432 2.941805 8.485317 44 H 3.135258 8.549833 5.752520 8.770820 1.080467 45 H 9.158556 2.728230 11.316551 2.161789 9.692154 46 H 7.445055 4.029841 8.801542 2.146367 7.210217 47 H 10.962596 5.069662 13.168886 3.406335 11.134007 48 H 9.599486 5.890131 11.099444 3.406530 9.075923 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151111 8.075784 7.530088 8.391201 33 H 5.786699 4.960710 6.884730 6.204590 7.063420 34 H 6.995809 6.429966 8.227365 7.750884 8.559095 35 H 6.180092 4.658305 7.120035 5.841394 6.973962 36 H 7.649637 6.346184 8.706521 7.581258 8.675798 37 H 6.462071 5.534686 7.555418 6.775250 7.690936 38 H 6.958615 5.260800 7.820173 6.349986 7.554607 39 H 8.744965 6.944581 9.631064 8.023999 9.310145 40 H 11.155500 10.227878 12.390987 11.559721 12.575293 41 H 11.163000 9.422672 12.094960 10.502517 11.794150 42 H 9.281088 8.591544 10.435914 9.826253 10.682621 43 H 2.917282 4.303904 4.247985 5.302282 5.277672 44 H 9.943460 8.441756 10.715193 9.332839 10.435065 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388714 3.331484 0.000000 34 H 9.937581 2.564115 1.782712 0.000000 35 H 8.222553 3.061683 4.264271 4.697652 0.000000 36 H 9.960127 2.503630 4.746090 4.523805 1.777639 37 H 9.003544 2.488678 4.907941 4.832002 1.774801 38 H 8.734643 4.038609 2.564730 3.506022 3.447968 39 H 10.467100 4.296946 4.513387 4.671071 3.444030 40 H 13.940331 4.520142 6.127557 4.696905 6.459973 41 H 12.944507 5.781689 6.577700 6.218657 5.487902 42 H 11.991147 4.678797 3.637621 2.535338 6.706579 43 H 6.619902 5.167465 4.629961 5.200460 5.930452 44 H 11.464943 6.865112 4.777784 5.186223 7.124155 45 H 4.587563 6.826800 5.993613 7.001240 6.635666 46 H 4.601497 5.589845 4.455342 5.929091 3.817680 47 H 2.673790 8.951764 7.780642 9.068282 8.134846 48 H 2.673132 8.066145 6.689213 8.290333 6.069934 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799589 0.000000 39 H 3.088049 4.628129 2.393978 0.000000 40 H 4.983739 6.205692 5.989704 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207348 6.992178 4.582390 5.347778 4.209563 43 H 6.843342 5.656720 6.599117 8.271678 9.361424 44 H 7.147115 8.296637 3.769567 4.603988 6.602426 45 H 7.949985 6.661702 7.479996 9.249009 11.194648 46 H 5.529090 4.944665 4.338194 5.922141 9.465304 47 H 9.687190 8.461127 8.854988 10.690892 13.299187 48 H 7.836203 7.198893 6.441456 8.002395 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.430333 7.506908 0.000000 44 H 5.508097 4.168238 9.338746 0.000000 45 H 11.601069 9.305388 2.268907 10.390989 0.000000 46 H 8.400469 8.012665 4.772811 7.647598 4.294946 47 H 13.148238 11.264330 4.704700 11.663076 2.461866 48 H 10.447012 10.245200 6.322061 9.321008 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870806856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2879 1213. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000563 -0.000003024 -0.000001888 2 9 0.000000374 -0.000002389 -0.000000326 3 9 -0.000000245 0.000001270 0.000000228 4 8 -0.000000309 0.000001383 0.000000624 5 7 -0.000000028 -0.000001001 0.000002891 6 7 0.000000033 -0.000000221 -0.000001424 7 7 -0.000000505 -0.000000003 0.000003828 8 7 -0.000000167 -0.000001076 0.000005191 9 7 -0.000000361 0.000002818 -0.000000572 10 6 0.000000028 -0.000000044 0.000000234 11 6 0.000000143 -0.000000408 -0.000001607 12 6 0.000000096 -0.000001388 0.000001427 13 6 -0.000000140 0.000000333 0.000000193 14 6 -0.000000005 0.000001039 -0.000002804 15 6 0.000000333 -0.000001183 -0.000001741 16 6 0.000000258 -0.000000879 -0.000000087 17 6 -0.000000320 0.000001905 0.000000495 18 6 0.000000291 -0.000001031 -0.000001511 19 6 0.000000040 -0.000000596 -0.000000090 20 6 -0.000000329 0.000002261 0.000000456 21 6 0.000000274 -0.000002152 0.000003801 22 6 0.000000587 -0.000002912 -0.000001802 23 6 -0.000000157 0.000000983 0.000000248 24 6 0.000000120 -0.000000313 -0.000001352 25 6 -0.000000150 0.000000129 0.000005017 26 6 0.000000309 -0.000001151 -0.000001683 27 6 -0.000000140 0.000001337 -0.000000872 28 6 0.000000156 -0.000000303 -0.000001584 29 6 -0.000000215 0.000002106 -0.000000559 30 6 -0.000000052 0.000001328 -0.000000974 31 6 -0.000000476 0.000001990 -0.000000696 32 1 0.000000355 -0.000001443 -0.000002046 33 1 0.000000085 -0.000001406 0.000001583 34 1 0.000000354 -0.000002589 0.000000919 35 1 -0.000000158 0.000002009 -0.000002412 36 1 -0.000000044 0.000001478 -0.000002782 37 1 0.000000164 0.000000677 -0.000004061 38 1 -0.000000325 0.000001535 0.000001806 39 1 -0.000000494 0.000002871 0.000000662 40 1 0.000000269 -0.000001597 -0.000000246 41 1 -0.000000589 0.000003465 0.000000696 42 1 0.000000284 -0.000003104 0.000003270 43 1 0.000000718 -0.000003732 -0.000001873 44 1 -0.000000571 0.000001053 0.000006040 45 1 0.000000498 -0.000002381 -0.000002125 46 1 -0.000000271 0.000001948 -0.000000557 47 1 0.000000246 -0.000000977 -0.000001748 48 1 -0.000000532 0.000003382 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001654 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 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 57 DE= 5.32D-11 DEPred=-9.40D-12 R=-5.66D+00 Trust test=-5.66D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00094 0.00270 0.00410 0.00504 0.00597 Eigenvalues --- 0.00875 0.00933 0.01278 0.01468 0.01511 Eigenvalues --- 0.01583 0.01834 0.01938 0.02095 0.02108 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02199 Eigenvalues --- 0.02201 0.02207 0.02213 0.02237 0.02243 Eigenvalues --- 0.02272 0.02274 0.02284 0.02334 0.02437 Eigenvalues --- 0.02486 0.02511 0.02585 0.02804 0.04051 Eigenvalues --- 0.04878 0.05166 0.05288 0.05642 0.05661 Eigenvalues --- 0.05719 0.05831 0.06711 0.06919 0.07049 Eigenvalues --- 0.07792 0.08425 0.08486 0.09235 0.12556 Eigenvalues --- 0.14346 0.14898 0.15915 0.15940 0.15965 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16018 0.16074 0.16134 0.16282 0.17286 Eigenvalues --- 0.17475 0.19391 0.20414 0.21157 0.22030 Eigenvalues --- 0.22506 0.22748 0.23409 0.23937 0.24092 Eigenvalues --- 0.24330 0.24504 0.24894 0.24996 0.25059 Eigenvalues --- 0.25345 0.25514 0.25987 0.26949 0.27608 Eigenvalues --- 0.28324 0.29235 0.29620 0.30734 0.31473 Eigenvalues --- 0.32733 0.33715 0.33918 0.34102 0.34542 Eigenvalues --- 0.34565 0.34608 0.34661 0.35017 0.35125 Eigenvalues --- 0.35464 0.35488 0.35526 0.35566 0.35627 Eigenvalues --- 0.35685 0.35747 0.35947 0.36079 0.36347 Eigenvalues --- 0.37184 0.39645 0.40609 0.42118 0.42435 Eigenvalues --- 0.43002 0.43397 0.44401 0.45929 0.46139 Eigenvalues --- 0.46727 0.46837 0.47313 0.47529 0.47687 Eigenvalues --- 0.48055 0.48967 0.49554 0.50754 0.52619 Eigenvalues --- 0.53121 0.53361 0.54869 0.56860 0.60619 Eigenvalues --- 0.63738 0.66573 1.29380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.41192396D-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= 9.41694581D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.097305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755226 -1.554429 2.612610 2 9 0 -3.554096 -0.918729 1.742616 3 9 0 -6.940560 -0.985265 -1.485613 4 8 0 -0.784119 0.303285 -1.225350 5 7 0 -2.199444 2.004266 0.782225 6 7 0 1.568145 -1.038752 0.239112 7 7 0 -1.991276 2.741549 -0.328107 8 7 0 -3.824312 3.467306 0.764422 9 7 0 8.693685 0.786851 -1.728465 10 6 0 -1.506138 -0.181099 -0.119036 11 6 0 -0.868135 -1.540076 0.288621 12 6 0 -1.384142 0.833174 1.043631 13 6 0 -2.976528 -0.398006 -0.489641 14 6 0 -0.782427 -2.491889 -0.907159 15 6 0 0.497497 -1.352371 0.898669 16 6 0 -3.934370 -0.761356 0.455062 17 6 0 -3.421668 -0.240925 -1.802848 18 6 0 2.667392 -0.934184 1.067756 19 6 0 -5.270295 -0.964665 0.156712 20 6 0 -4.753957 -0.436110 -2.156015 21 6 0 -3.301326 2.439540 1.411867 22 6 0 2.413725 -1.176049 2.390427 23 6 0 -5.653391 -0.794669 -1.165147 24 6 0 3.971990 -0.574266 0.481014 25 6 0 -2.989373 3.607822 -0.294036 26 6 0 5.156435 -0.667308 1.223913 27 6 0 4.031432 -0.129782 -0.846020 28 6 0 6.373262 -0.316094 0.661474 29 6 0 5.243942 0.222430 -1.419603 30 6 0 6.418291 0.131064 -0.664572 31 6 0 7.678706 0.494329 -1.253982 32 1 0 -1.521202 -1.971818 1.054337 33 1 0 -0.339183 1.142118 1.125776 34 1 0 -1.713592 0.407247 1.991239 35 1 0 -0.121855 -2.073036 -1.666966 36 1 0 -1.771679 -2.650007 -1.342637 37 1 0 -0.383983 -3.456969 -0.587180 38 1 0 -1.023638 1.239200 -1.344029 39 1 0 -2.696378 0.033095 -2.559924 40 1 0 -5.980225 -1.242304 0.925526 41 1 0 -5.096656 -0.315167 -3.176427 42 1 0 -3.668888 1.986847 2.322317 43 1 0 3.092673 -1.145382 3.229621 44 1 0 -3.111368 4.364556 -1.055535 45 1 0 5.134136 -1.028140 2.246445 46 1 0 3.113985 -0.062425 -1.418653 47 1 0 7.287996 -0.391243 1.238459 48 1 0 5.287285 0.568654 -2.446130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441988 0.000000 3 F 8.737534 4.679105 0.000000 4 O 4.533279 4.239683 6.295225 0.000000 5 N 4.974404 3.361745 6.046367 2.987781 0.000000 6 N 2.561299 5.339689 8.681912 3.078775 4.873362 7 N 5.886129 4.486417 6.302727 2.864857 1.348984 8 N 7.043137 4.501908 5.882095 4.817987 2.186549 9 N 9.345890 12.843892 15.736232 9.503459 11.244818 10 C 3.802853 2.864258 5.661021 1.407079 2.463486 11 C 2.834860 3.116819 6.350596 2.386869 3.818165 12 C 3.569207 2.875142 6.370053 2.406052 1.450692 13 C 4.988713 2.363833 4.129211 2.416554 2.827085 14 C 3.953730 4.144670 6.366092 2.813227 5.007730 15 C 1.744948 4.161214 7.819480 2.982481 4.307442 16 C 5.222670 1.351728 3.585183 3.725764 3.281107 17 C 6.218360 3.612100 3.610718 2.754329 3.635562 18 C 2.535283 6.258002 9.941582 4.324650 5.692285 19 C 6.533464 2.337207 2.342529 4.862465 4.316937 20 C 7.371670 4.107543 2.352072 4.143966 4.595021 21 C 5.818005 3.383971 5.776565 4.225498 1.341662 22 C 1.715563 6.008391 10.127326 5.048612 5.829413 23 C 7.477904 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638866 11.095959 5.128582 6.695234 25 C 7.008527 4.995651 6.174802 4.080498 2.086557 26 C 4.699586 8.729583 12.400803 6.498547 7.838453 27 C 4.972451 8.053801 11.023863 4.849843 6.784479 28 C 6.074762 10.004223 13.502430 7.427775 8.882001 29 C 6.290035 9.418458 12.244385 6.031732 7.964106 30 C 6.756561 10.312377 13.430532 7.226261 8.936860 31 C 8.190392 11.711199 14.695775 8.465030 10.198230 32 H 2.790080 2.390687 6.065812 3.303991 4.042685 33 H 3.267992 3.868236 7.411025 2.535627 2.078918 34 H 3.213928 2.281991 6.430303 3.349802 2.061125 35 H 4.399203 4.973726 6.907305 2.506096 5.190308 36 H 4.819701 3.961454 5.432232 3.116241 5.134226 37 H 3.893085 4.681905 7.064362 3.834955 5.915763 38 H 5.159817 4.537318 6.322836 0.973340 2.547313 39 H 6.417859 4.489265 4.494917 2.347515 3.911830 40 H 6.950538 2.580395 2.608046 5.832206 4.985485 41 H 8.324256 5.190448 2.589954 4.773589 5.426281 42 H 5.674301 2.965064 5.834177 4.872598 2.128720 43 H 2.451874 6.814844 11.087148 6.080701 6.626955 44 H 7.964937 5.994894 6.593046 4.683892 3.127289 45 H 4.425598 8.703516 12.638370 6.989406 8.069748 46 H 4.903152 7.429010 10.097029 3.919990 6.111268 47 H 6.776310 10.866618 14.499146 8.468280 9.795823 48 H 7.116031 9.895854 12.363554 6.198603 8.278549 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046921 2.253966 0.000000 9 N 7.614296 10.952180 13.042223 0.000000 10 C 3.211706 2.970007 4.411948 10.371287 0.000000 11 C 2.487818 4.469240 5.834316 10.045478 1.555651 12 C 3.587110 2.427380 3.601533 10.452238 1.547717 13 C 4.647116 3.294483 4.151149 11.795442 1.531810 14 C 2.991778 5.402360 6.896321 10.060884 2.546497 15 C 1.296017 4.945619 6.474978 8.868800 2.534197 16 C 5.513733 4.081581 4.241390 12.908621 2.561756 17 C 5.450170 3.621606 4.528131 12.159097 2.551089 18 C 1.380554 6.096116 7.849035 6.862727 4.403858 19 C 6.839338 4.972227 4.701335 14.199100 3.854723 20 C 6.787399 4.590334 4.962846 13.509904 3.842218 21 C 6.098001 2.198852 1.322498 12.508931 3.526204 22 C 2.315602 6.491690 7.944668 7.762483 4.759481 23 C 7.360849 5.159124 5.023265 14.444969 4.320940 24 C 2.460231 6.870943 8.786180 5.387842 5.524901 25 C 6.530380 1.322040 1.355434 12.104104 4.072657 26 C 3.739469 8.069624 9.897473 4.831486 6.813941 27 C 2.841043 6.692218 8.788929 4.832756 5.585323 28 C 4.877476 8.960689 10.877280 3.508941 7.919114 29 C 4.225328 7.738585 9.875850 3.509230 6.886065 30 C 5.070407 8.811847 10.866621 2.596025 7.949316 31 C 6.474459 9.970747 12.051223 1.157967 9.279314 32 H 3.328553 4.934364 5.913750 10.940665 2.140959 33 H 3.029895 2.720546 4.205140 9.479747 2.159223 34 H 3.991323 3.302339 3.914611 11.058558 2.200557 35 H 2.749360 5.335495 7.093322 9.268036 2.809226 36 H 4.031439 5.490571 6.787821 11.022010 2.768252 37 H 3.215795 6.408754 7.849094 10.085465 3.494241 38 H 3.796411 2.055596 4.153769 9.735440 1.936663 39 H 5.212448 3.579651 4.910938 11.445218 2.724057 40 H 7.582248 5.775327 5.182118 15.049411 4.715371 41 H 7.523899 5.205749 5.608587 13.909872 4.717778 42 H 6.396914 3.226252 2.154750 13.064533 3.916335 43 H 3.358377 7.322035 8.671723 7.725767 5.769958 44 H 7.264274 2.101882 2.150719 12.353626 4.910883 45 H 4.092162 8.462291 10.132088 5.636000 7.099734 46 H 2.467999 5.925812 8.084849 5.652460 4.800898 47 H 5.842488 9.918337 11.772702 3.488052 8.900773 48 H 4.860688 7.885743 10.086180 3.488010 7.219979 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061495 0.000000 15 C 1.507429 2.887592 3.860967 2.489523 0.000000 16 C 3.167949 3.064735 1.393537 3.845144 4.493053 17 C 3.547191 3.661645 1.395470 3.582553 4.888083 18 C 3.670709 4.420302 5.879354 4.269425 2.216284 19 C 4.441566 4.372761 2.449539 4.858517 5.828228 20 C 4.721716 4.817102 2.436700 4.643158 6.143973 21 C 4.797858 2.528162 3.431165 6.003476 5.391940 22 C 3.914168 4.502736 6.160761 4.777123 2.434822 23 C 5.056456 5.074944 2.789130 5.164630 6.511819 24 C 4.939293 5.566469 7.018201 5.311195 3.584967 25 C 5.598214 3.473441 4.010621 6.515598 6.179347 26 C 6.158890 6.712905 8.315881 6.568154 4.720254 27 C 5.223227 5.816056 7.022141 5.362512 4.126423 28 C 7.353569 7.851380 9.420740 7.641896 5.971159 29 C 6.586497 7.097326 8.296138 6.629273 5.512089 30 C 7.536132 8.018035 9.411330 7.667404 6.300802 31 C 8.920029 9.355697 10.719818 8.979341 7.721008 32 H 1.095088 2.808359 2.641728 2.159567 2.117331 33 H 2.859157 1.092764 3.455017 4.187517 2.640849 34 H 2.721355 1.089914 2.897966 4.203900 3.029666 35 H 2.159930 4.169743 3.512973 1.090458 2.735953 36 H 2.170102 4.239930 2.692726 1.092365 3.443323 37 H 2.162385 4.697360 4.010993 1.092027 2.722883 38 H 3.227089 2.448621 2.687787 3.764315 3.749639 39 H 3.732499 3.917614 2.133168 3.573568 4.907364 40 H 5.160211 5.044357 3.426037 5.651309 6.478713 41 H 5.602441 5.736753 3.423540 5.338564 6.998339 42 H 4.941591 2.861129 3.751532 6.230590 5.525931 43 H 4.949067 5.360514 7.157282 5.826014 3.494441 44 H 6.457826 4.456508 4.797959 7.242708 7.037476 45 H 6.334225 6.884708 8.582897 6.862471 4.839426 46 H 4.577719 5.205582 6.170091 4.620168 3.725581 47 H 8.291229 8.760316 10.408979 8.610931 6.866593 48 H 7.057960 7.533681 8.547099 6.969704 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632384 6.767394 0.000000 19 C 1.383851 2.789462 7.989857 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400287 4.187334 6.864840 4.128059 4.807211 22 C 6.649505 7.246366 1.368322 8.004894 8.520171 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908616 7.745536 1.475054 9.256210 9.116752 25 C 4.532536 4.156471 7.381280 5.129661 4.788957 26 C 9.123744 9.106422 2.508175 10.485420 10.473453 27 C 8.096030 7.515090 2.483991 9.392797 8.887800 28 C 10.319308 10.100454 3.778964 11.672525 11.479009 29 C 9.419321 8.686447 3.763419 10.697810 10.046589 30 C 10.451199 9.912559 4.266727 11.768525 11.285620 31 C 11.805130 11.138229 5.704768 13.107073 12.500020 32 H 2.765453 3.843341 4.315227 3.984443 4.807855 33 H 4.122916 4.471170 3.654297 5.449173 5.722865 34 H 2.942334 4.211027 4.673893 4.230576 5.211026 35 H 4.556179 3.776752 4.068856 5.573214 4.937111 36 H 3.387618 2.955999 5.334735 4.162780 3.802224 37 H 4.577974 4.587844 4.291171 5.535431 5.539269 38 H 3.963749 2.855141 4.915690 5.014314 4.169084 39 H 3.354686 1.083650 6.547192 3.873072 2.148703 40 H 2.153642 3.872079 8.654274 1.082662 3.413147 41 H 3.838971 2.167445 8.869989 3.400267 1.083194 42 H 3.333128 4.694792 7.089061 3.995720 5.206107 43 H 7.564720 8.281330 2.213397 8.911491 9.543466 44 H 5.406866 4.676026 8.122750 5.876318 5.191873 45 H 9.247596 9.498329 2.735500 10.612408 10.840043 46 H 7.326569 6.549368 2.672385 8.578576 7.911248 47 H 11.255762 11.134139 4.655524 12.617832 12.511319 48 H 9.758317 8.770125 4.633547 10.981273 10.095557 21 22 23 24 25 21 C 0.000000 22 C 6.833146 0.000000 23 C 4.757449 8.824167 0.000000 24 C 7.927840 2.536965 9.767619 0.000000 25 C 2.091005 7.699691 5.218980 8.157889 0.000000 26 C 9.012300 3.023579 11.071412 1.401236 9.323899 27 C 8.091280 3.766463 9.712863 1.400757 7.972834 28 C 10.087331 4.405307 12.173986 2.421843 10.196521 29 C 9.271160 4.947949 10.947653 2.421762 8.973030 30 C 10.203510 5.203663 12.117469 2.791818 10.036398 31 C 11.465239 6.617545 13.394559 4.229876 11.154517 32 H 4.770404 4.231080 4.835988 5.697105 5.925034 33 H 3.246451 3.814675 6.102481 4.684859 3.888325 34 H 2.643253 4.438572 5.189354 5.964058 4.134463 35 H 6.320727 4.867873 5.699467 4.860011 6.509973 36 H 5.985867 5.798787 4.305981 6.373707 6.460865 37 H 6.875747 4.679307 5.931993 5.331559 7.535600 38 H 3.771425 5.620948 5.059964 5.619230 3.252226 39 H 4.683169 7.216728 3.372613 7.354137 4.242496 40 H 4.579193 8.521076 2.162894 9.984511 5.827200 41 H 5.644826 9.388120 2.141289 9.781838 5.304589 42 H 1.081180 6.856146 4.882365 8.266360 3.151920 43 H 7.552425 1.079888 9.794418 2.941803 8.485305 44 H 3.135258 8.549831 5.752521 8.770799 1.080467 45 H 9.158512 2.728231 11.316546 2.161789 9.692141 46 H 7.444991 4.029840 8.801552 2.146367 7.210164 47 H 10.962534 5.069661 13.168887 3.406335 11.133975 48 H 9.599407 5.890129 11.099458 3.406529 9.075854 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151114 8.075786 7.530091 8.391204 33 H 5.786662 4.960644 6.884683 6.204519 7.063358 34 H 6.995765 6.429910 8.227314 7.750824 8.559038 35 H 6.180097 4.658325 7.120044 5.841415 6.973978 36 H 7.649642 6.346201 8.706530 7.581276 8.675813 37 H 6.462081 5.534715 7.555434 6.775282 7.690962 38 H 6.958620 5.260785 7.820173 6.349968 7.554597 39 H 8.744979 6.944597 9.631080 8.024018 9.310164 40 H 11.155485 10.227872 12.390973 11.559715 12.575283 41 H 11.163013 9.422694 12.094978 10.502543 11.794174 42 H 9.281021 8.591473 10.435837 9.826172 10.682538 43 H 2.917281 4.303901 4.247982 5.302278 5.277668 44 H 9.943445 8.441715 10.715167 9.332789 10.435023 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388648 3.331496 0.000000 34 H 9.937520 2.564128 1.782712 0.000000 35 H 8.222571 3.061683 4.264253 4.697647 0.000000 36 H 9.960145 2.503630 4.746084 4.523816 1.777639 37 H 9.003573 2.488678 4.907935 4.832005 1.774801 38 H 8.734629 4.038610 2.564731 3.506023 3.447957 39 H 10.467120 4.296929 4.513390 4.671076 3.444028 40 H 13.940321 4.520141 6.127555 4.696906 6.460002 41 H 12.944534 5.781672 6.577703 6.218664 5.487915 42 H 11.991055 4.678820 3.637611 2.535337 6.706599 43 H 6.619897 5.167465 4.629952 5.200426 5.930455 44 H 11.464891 6.865116 4.777786 5.186223 7.124157 45 H 4.587563 6.826798 5.993591 7.001203 6.635664 46 H 4.601497 5.589849 4.455267 5.929035 3.817706 47 H 2.673790 8.951764 7.780601 9.068233 8.134852 48 H 2.673132 8.066149 6.689134 8.290270 6.069961 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960492 4.799581 0.000000 39 H 3.088024 4.628114 2.393982 0.000000 40 H 4.983779 6.205719 5.989699 4.955669 0.000000 41 H 4.457548 6.227712 4.728976 2.502538 4.297242 42 H 6.207391 6.992203 4.582403 5.347822 4.209599 43 H 6.843344 5.656726 6.599131 8.271684 9.361396 44 H 7.147117 8.296640 3.769575 4.604015 6.602411 45 H 7.949984 6.661703 7.480008 9.249020 11.194629 46 H 5.529111 4.944700 4.338170 5.922157 9.465302 47 H 9.687197 8.461141 8.854991 10.690908 13.299170 48 H 7.836227 7.198932 6.441430 8.002416 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129761 0.000000 43 H 10.430332 7.506848 0.000000 44 H 5.508118 4.168238 9.338742 0.000000 45 H 11.601077 9.305328 2.268909 10.390985 0.000000 46 H 8.400492 8.012598 4.772808 7.647550 4.294946 47 H 13.148255 11.264252 4.704698 11.663053 2.461866 48 H 10.447043 10.245116 6.322055 9.320944 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876812485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 0.000002 0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1525 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000746 -0.000003341 -0.000001931 2 9 0.000000455 -0.000002473 -0.000000374 3 9 -0.000000190 0.000001277 0.000000231 4 8 -0.000000178 0.000001516 0.000000637 5 7 -0.000000118 -0.000001348 0.000002972 6 7 0.000000122 -0.000000124 -0.000001559 7 7 -0.000000182 0.000000448 0.000004012 8 7 -0.000000145 -0.000001374 0.000005050 9 7 -0.000000396 0.000002721 -0.000000608 10 6 -0.000000149 0.000000181 0.000000093 11 6 0.000000254 -0.000000549 -0.000001571 12 6 0.000000172 -0.000001427 0.000001363 13 6 0.000000053 0.000000327 0.000000289 14 6 0.000000042 0.000001051 -0.000002740 15 6 0.000000157 -0.000000966 -0.000001601 16 6 0.000000071 -0.000000819 -0.000000151 17 6 -0.000000320 0.000001910 0.000000467 18 6 0.000000399 -0.000001256 -0.000001488 19 6 0.000000144 -0.000000632 -0.000000015 20 6 -0.000000371 0.000002255 0.000000482 21 6 0.000000021 -0.000001856 0.000003743 22 6 0.000000394 -0.000002560 -0.000001821 23 6 -0.000000214 0.000000928 0.000000258 24 6 0.000000106 -0.000000304 -0.000001363 25 6 -0.000000356 0.000000072 0.000004980 26 6 0.000000236 -0.000001112 -0.000001677 27 6 -0.000000137 0.000001283 -0.000000721 28 6 0.000000211 -0.000000321 -0.000001519 29 6 -0.000000312 0.000002144 -0.000000694 30 6 -0.000000215 0.000001239 -0.000000906 31 6 -0.000000199 0.000002139 -0.000000747 32 1 0.000000341 -0.000001397 -0.000001963 33 1 0.000000204 -0.000001482 0.000001582 34 1 0.000000354 -0.000002574 0.000000930 35 1 -0.000000187 0.000001986 -0.000002386 36 1 -0.000000085 0.000001495 -0.000002819 37 1 0.000000122 0.000000635 -0.000004019 38 1 -0.000000417 0.000001514 0.000001837 39 1 -0.000000522 0.000002944 0.000000656 40 1 0.000000257 -0.000001613 -0.000000307 41 1 -0.000000588 0.000003480 0.000000692 42 1 0.000000311 -0.000003191 0.000003207 43 1 0.000000669 -0.000003772 -0.000001878 44 1 -0.000000521 0.000001026 0.000006047 45 1 0.000000510 -0.000002382 -0.000002126 46 1 -0.000000292 0.000001943 -0.000000575 47 1 0.000000246 -0.000000990 -0.000001772 48 1 -0.000000500 0.000003349 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001655 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 0.000000063 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 58 DE= -1.41D-11 DEPred=-3.10D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00270 0.00388 0.00492 0.00578 Eigenvalues --- 0.00877 0.00934 0.01277 0.01471 0.01511 Eigenvalues --- 0.01593 0.01835 0.01938 0.02096 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02201 Eigenvalues --- 0.02202 0.02208 0.02216 0.02237 0.02243 Eigenvalues --- 0.02272 0.02275 0.02284 0.02335 0.02441 Eigenvalues --- 0.02478 0.02510 0.02657 0.02811 0.04056 Eigenvalues --- 0.04887 0.05163 0.05290 0.05642 0.05661 Eigenvalues --- 0.05720 0.05840 0.06729 0.06958 0.07181 Eigenvalues --- 0.07819 0.08432 0.08513 0.09228 0.12551 Eigenvalues --- 0.14377 0.15041 0.15889 0.15932 0.15970 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16079 0.16124 0.16290 0.17286 Eigenvalues --- 0.17439 0.19566 0.20428 0.21287 0.22028 Eigenvalues --- 0.22507 0.22736 0.23412 0.23929 0.24087 Eigenvalues --- 0.24343 0.24452 0.24901 0.24998 0.25043 Eigenvalues --- 0.25359 0.25564 0.25984 0.26962 0.27589 Eigenvalues --- 0.28407 0.29279 0.29726 0.30715 0.31527 Eigenvalues --- 0.32711 0.33709 0.33924 0.34106 0.34544 Eigenvalues --- 0.34567 0.34632 0.34654 0.35010 0.35146 Eigenvalues --- 0.35463 0.35484 0.35533 0.35570 0.35631 Eigenvalues --- 0.35683 0.35754 0.35943 0.36082 0.36344 Eigenvalues --- 0.37151 0.39684 0.40611 0.42127 0.42449 Eigenvalues --- 0.43083 0.43464 0.44402 0.45920 0.46191 Eigenvalues --- 0.46733 0.46865 0.47300 0.47537 0.47689 Eigenvalues --- 0.48051 0.49135 0.49569 0.50845 0.52589 Eigenvalues --- 0.53086 0.53401 0.54887 0.56862 0.60683 Eigenvalues --- 0.63684 0.66654 1.29332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.88275319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49817 0.50183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00421 D25 3.13211 0.00000 -0.00000 0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 -0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92496 -0.00000 -0.00001 0.00000 -0.00001 -0.92496 D31 1.22749 -0.00000 -0.00001 0.00000 -0.00001 1.22748 D32 -3.00603 -0.00000 -0.00001 0.00000 -0.00001 -3.00604 D33 -2.99100 -0.00000 -0.00001 0.00000 -0.00001 -2.99101 D34 -0.83856 -0.00000 -0.00001 0.00000 -0.00001 -0.83857 D35 1.21111 -0.00000 -0.00001 0.00000 -0.00001 1.21110 D36 1.16897 -0.00000 -0.00001 0.00000 -0.00001 1.16897 D37 -2.96177 -0.00000 -0.00001 0.00000 -0.00001 -2.96178 D38 -0.91210 -0.00000 -0.00001 0.00000 -0.00001 -0.91211 D39 1.29118 0.00000 -0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 -0.00000 0.00000 -0.00000 -0.78926 D41 -2.90026 -0.00000 -0.00000 0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 -0.00000 0.00000 0.00000 -2.94435 D43 1.25839 0.00000 -0.00000 0.00000 0.00000 1.25839 D44 -0.85261 0.00000 -0.00000 0.00000 -0.00000 -0.85261 D45 -0.83184 -0.00000 -0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 -0.00000 -0.00000 0.00000 -0.00000 -2.91228 D47 1.25990 -0.00000 -0.00000 0.00000 -0.00000 1.25990 D48 -3.04126 -0.00000 -0.00000 0.00000 -0.00000 -3.04127 D49 0.10202 -0.00000 -0.00000 0.00000 -0.00000 0.10202 D50 1.18382 -0.00000 -0.00000 0.00000 -0.00000 1.18382 D51 -1.95608 -0.00000 -0.00000 0.00000 -0.00000 -1.95608 D52 -0.93495 -0.00000 -0.00000 0.00000 -0.00000 -0.93495 D53 2.20834 -0.00000 -0.00000 0.00000 -0.00000 2.20834 D54 1.10698 0.00000 -0.00000 0.00000 0.00000 1.10698 D55 -0.99398 0.00000 -0.00000 0.00000 -0.00000 -0.99398 D56 -3.08675 0.00000 -0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 -0.00000 -0.00000 0.00000 -0.00000 -1.06129 D58 3.12094 -0.00000 -0.00000 0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 -0.00000 0.00000 -0.00000 1.02817 D60 -3.12773 -0.00000 -0.00000 0.00000 -0.00000 -3.12773 D61 1.05449 -0.00000 -0.00000 0.00000 -0.00000 1.05449 D62 -1.03828 0.00000 -0.00000 0.00000 -0.00000 -1.03828 D63 1.86205 -0.00000 -0.00000 0.00000 -0.00000 1.86205 D64 -1.28187 -0.00000 -0.00001 0.00000 -0.00000 -1.28188 D65 -2.25746 0.00000 -0.00000 0.00000 -0.00000 -2.25746 D66 0.88181 -0.00000 -0.00000 0.00000 -0.00000 0.88180 D67 -0.17286 0.00000 -0.00000 0.00000 -0.00000 -0.17286 D68 2.96641 -0.00000 -0.00001 0.00000 -0.00000 2.96640 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 -0.00000 0.00000 -0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D73 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 -0.00000 0.00000 -0.00000 -3.13262 D77 3.13609 0.00000 -0.00000 0.00000 0.00000 3.13609 D78 -0.00378 0.00000 -0.00000 0.00000 0.00000 -0.00378 D79 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D81 0.00146 -0.00000 -0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 0.00000 -3.13977 D83 3.13401 0.00000 -0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12636 -0.00000 -0.00000 -0.00000 -0.00000 -3.12637 D87 3.13877 0.00000 0.00000 -0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95576 0.00000 -0.00001 -0.00001 -0.00001 -2.95577 D90 0.18595 -0.00000 -0.00001 -0.00001 -0.00001 0.18593 D91 0.19429 -0.00000 -0.00001 -0.00001 -0.00001 0.19427 D92 -2.94719 -0.00000 -0.00001 -0.00001 -0.00002 -2.94721 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 -0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 -0.00000 0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 -0.00000 0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 -0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 -0.00000 -0.00000 0.00000 -0.00000 0.00821 D104 -3.12010 0.00000 -0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 -0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 -0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 -0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 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=-1.501430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755230 -1.554421 2.612614 2 9 0 -3.554101 -0.918741 1.742610 3 9 0 -6.940551 -0.985270 -1.485634 4 8 0 -0.784115 0.303299 -1.225337 5 7 0 -2.199456 2.004266 0.782237 6 7 0 1.568147 -1.038745 0.239115 7 7 0 -1.991282 2.741556 -0.328089 8 7 0 -3.824333 3.467296 0.764426 9 7 0 8.693689 0.786824 -1.728483 10 6 0 -1.506138 -0.181092 -0.119028 11 6 0 -0.868133 -1.540069 0.288627 12 6 0 -1.384151 0.833176 1.043643 13 6 0 -2.976526 -0.398002 -0.489641 14 6 0 -0.782425 -2.491881 -0.907154 15 6 0 0.497500 -1.352362 0.898674 16 6 0 -3.934370 -0.761361 0.455055 17 6 0 -3.421661 -0.240915 -1.802849 18 6 0 2.667396 -0.934179 1.067757 19 6 0 -5.270293 -0.964675 0.156699 20 6 0 -4.753947 -0.436102 -2.156023 21 6 0 -3.301347 2.439530 1.411871 22 6 0 2.413730 -1.176041 2.390429 23 6 0 -5.653384 -0.794672 -1.165161 24 6 0 3.971994 -0.574265 0.481013 25 6 0 -2.989385 3.607823 -0.294024 26 6 0 5.156437 -0.667293 1.223914 27 6 0 4.031437 -0.129801 -0.846029 28 6 0 6.373264 -0.316086 0.661471 29 6 0 5.243946 0.222404 -1.419616 30 6 0 6.418295 0.131051 -0.664582 31 6 0 7.678710 0.494308 -1.253996 32 1 0 -1.521198 -1.971812 1.054343 33 1 0 -0.339193 1.142123 1.125795 34 1 0 -1.713604 0.407244 1.991248 35 1 0 -0.121855 -2.073027 -1.666961 36 1 0 -1.771677 -2.650000 -1.342631 37 1 0 -0.383979 -3.456961 -0.587176 38 1 0 -1.023637 1.239213 -1.344014 39 1 0 -2.696369 0.033113 -2.559921 40 1 0 -5.980226 -1.242321 0.925507 41 1 0 -5.096643 -0.315155 -3.176435 42 1 0 -3.668914 1.986831 2.322314 43 1 0 3.092679 -1.145375 3.229622 44 1 0 -3.111377 4.364559 -1.055521 45 1 0 5.134139 -1.028109 2.246452 46 1 0 3.113990 -0.062455 -1.418664 47 1 0 7.287998 -0.391225 1.238459 48 1 0 5.287291 0.568611 -2.446148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441997 0.000000 3 F 8.737541 4.679105 0.000000 4 O 4.533274 4.239683 6.295226 0.000000 5 N 4.974405 3.361748 6.046366 2.987781 0.000000 6 N 2.561299 5.339693 8.681910 3.078772 4.873370 7 N 5.886126 4.486422 6.302730 2.864857 1.348984 8 N 7.043141 4.501910 5.882085 4.817983 2.186549 9 N 9.345891 12.843902 15.736225 9.503459 11.244843 10 C 3.802853 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116816 6.350596 2.386870 3.818164 12 C 3.569207 2.875144 6.370053 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144659 6.366084 2.813232 5.007730 15 C 1.744948 4.161217 7.819481 2.982478 4.307445 16 C 5.222677 1.351728 3.585183 3.725764 3.281107 17 C 6.218362 3.612100 3.610718 2.754330 3.635559 18 C 2.535283 6.258010 9.941582 4.324646 5.692295 19 C 6.533472 2.337207 2.342529 4.862466 4.316937 20 C 7.371674 4.107542 2.352072 4.143966 4.595018 21 C 5.818011 3.383972 5.776556 4.225495 1.341662 22 C 1.715563 6.008400 10.127331 5.048606 5.829418 23 C 7.477910 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638874 11.095957 5.128579 6.695249 25 C 7.008527 4.995654 6.174799 4.080495 2.086557 26 C 4.699586 8.729591 12.400802 6.498542 7.838461 27 C 4.972452 8.053810 11.023858 4.849845 6.784506 28 C 6.074762 10.004231 13.502428 7.427770 8.882013 29 C 6.290036 9.418467 12.244379 6.031734 7.964134 30 C 6.756562 10.312386 13.430527 7.226259 8.936881 31 C 8.190393 11.711208 14.695769 8.465029 10.198254 32 H 2.790081 2.390682 6.065817 3.303992 4.042681 33 H 3.267988 3.868237 7.411025 2.535627 2.078918 34 H 3.213934 2.281992 6.430301 3.349802 2.061125 35 H 4.399204 4.973717 6.907294 2.506102 5.190310 36 H 4.819701 3.961439 5.432222 3.116249 5.134223 37 H 3.893085 4.681894 7.064355 3.834959 5.915762 38 H 5.159813 4.537319 6.322836 0.973340 2.547312 39 H 6.417859 4.489265 4.494917 2.347515 3.911826 40 H 6.950547 2.580395 2.608046 5.832207 4.985486 41 H 8.324259 5.190448 2.589954 4.773590 5.426277 42 H 5.674310 2.965062 5.834163 4.872594 2.128720 43 H 2.451873 6.814855 11.087153 6.080695 6.626962 44 H 7.964935 5.994898 6.593045 4.683890 3.127289 45 H 4.425598 8.703524 12.638371 6.989399 8.069748 46 H 4.903153 7.429018 10.097023 3.919997 6.111302 47 H 6.776311 10.866626 14.499145 8.468275 9.795831 48 H 7.116032 9.895864 12.363545 6.198608 8.278584 6 7 8 9 10 6 N 0.000000 7 N 5.223211 0.000000 8 N 7.046928 2.253966 0.000000 9 N 7.614296 10.952200 13.042255 0.000000 10 C 3.211708 2.970007 4.411944 10.371292 0.000000 11 C 2.487817 4.469241 5.834312 10.045477 1.555651 12 C 3.587119 2.427380 3.601532 10.452258 1.547717 13 C 4.647116 3.294485 4.151143 11.795442 1.531810 14 C 2.991777 5.402362 6.896316 10.060877 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513734 4.081585 4.241386 12.908625 2.561756 17 C 5.450168 3.621606 4.528120 12.159091 2.551089 18 C 1.380554 6.096121 7.849046 6.862727 4.403860 19 C 6.839338 4.972231 4.701329 14.199101 3.854723 20 C 6.787396 4.590335 4.962833 13.509895 3.842218 21 C 6.098010 2.198852 1.322498 12.508963 3.526200 22 C 2.315602 6.491690 7.944677 7.762485 4.759481 23 C 7.360847 5.159127 5.023256 14.444964 4.320940 24 C 2.460231 6.870952 8.786197 5.387842 5.524904 25 C 6.530385 1.322040 1.355434 12.104129 4.072655 26 C 3.739470 8.069626 9.897484 4.831486 6.813942 27 C 2.841041 6.692241 8.788958 4.832756 5.585329 28 C 4.877476 8.960694 10.877296 3.508941 7.919115 29 C 4.225327 7.738610 9.875883 3.509230 6.886072 30 C 5.070407 8.811864 10.866647 2.596025 7.949321 31 C 6.474459 9.970766 12.051252 1.157967 9.279319 32 H 3.328553 4.934363 5.913744 10.940664 2.140959 33 H 3.029907 2.720545 4.205142 9.479774 2.159223 34 H 3.991334 3.302339 3.914611 11.058582 2.200556 35 H 2.749358 5.335499 7.093318 9.268029 2.809227 36 H 4.031437 5.490574 6.787812 11.022002 2.768253 37 H 3.215792 6.408757 7.849088 10.085453 3.494241 38 H 3.796411 2.055596 4.153765 9.735446 1.936663 39 H 5.212445 3.579648 4.910926 11.445209 2.724057 40 H 7.582250 5.775332 5.182115 15.049414 4.715371 41 H 7.523894 5.205749 5.608573 13.909859 4.717778 42 H 6.396924 3.226252 2.154750 13.064568 3.916330 43 H 3.358377 7.322035 8.671734 7.725770 5.769958 44 H 7.264277 2.101882 2.150719 12.353650 4.910881 45 H 4.092165 8.462284 10.132092 5.636000 7.099733 46 H 2.467996 5.925844 8.084884 5.652460 4.800907 47 H 5.842488 9.918338 11.772714 3.488052 8.900773 48 H 4.860685 7.885777 10.086221 3.488010 7.219987 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061491 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167948 3.064735 1.393537 3.845135 4.493055 17 C 3.547192 3.661644 1.395470 3.582553 4.888083 18 C 3.670709 4.420312 5.879356 4.269423 2.216284 19 C 4.441565 4.372761 2.449539 4.858508 5.828230 20 C 4.721717 4.817101 2.436700 4.643155 6.143973 21 C 4.797855 2.528162 3.431158 6.003471 5.391944 22 C 3.914168 4.502742 6.160763 4.777122 2.434822 23 C 5.056456 5.074944 2.789130 5.164623 6.511820 24 C 4.939293 5.566483 7.018202 5.311192 3.584967 25 C 5.598212 3.473441 4.010619 6.515596 6.179347 26 C 6.158891 6.712913 8.315881 6.568155 4.720254 27 C 5.223225 5.816079 7.022142 5.362502 4.126421 28 C 7.353569 7.851392 9.420740 7.641896 5.971159 29 C 6.586495 7.097349 8.296139 6.629262 5.512088 30 C 7.536131 8.018053 9.411331 7.667398 6.300801 31 C 8.920028 9.355717 10.719819 8.979334 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187520 2.640852 34 H 2.721354 1.089914 2.897965 4.203898 3.029673 35 H 2.159930 4.169747 3.512967 1.090458 2.735953 36 H 2.170102 4.239929 2.692722 1.092365 3.443323 37 H 2.162385 4.697360 4.010990 1.092027 2.722882 38 H 3.227089 2.448621 2.687787 3.764319 3.749636 39 H 3.732502 3.917613 2.133168 3.573572 4.907363 40 H 5.160210 5.044358 3.426037 5.651298 6.478715 41 H 5.602443 5.736752 3.423540 5.338562 6.998338 42 H 4.941587 2.861129 3.751522 6.230581 5.525936 43 H 4.949067 5.360520 7.157285 5.826013 3.494441 44 H 6.457825 4.456508 4.797957 7.242707 7.037475 45 H 6.334228 6.884710 8.582897 6.862477 4.839428 46 H 4.577716 5.205611 6.170094 4.620152 3.725578 47 H 8.291230 8.760325 10.408978 8.610932 6.866594 48 H 7.057957 7.533709 8.547100 6.969690 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400283 4.187324 6.864853 4.128053 4.807200 22 C 6.649511 7.246366 1.368322 8.004901 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745532 1.475054 9.256212 9.116748 25 C 4.532536 4.156464 7.381287 5.129661 4.788951 26 C 9.123747 9.106418 2.508175 10.485423 10.473450 27 C 8.096034 7.515086 2.483990 9.392798 8.887794 28 C 10.319312 10.100449 3.778964 11.672527 11.479003 29 C 9.419324 8.686442 3.763419 10.697811 10.046582 30 C 10.451203 9.912554 4.266727 11.768526 11.285613 31 C 11.805134 11.138224 5.704769 13.107074 12.500012 32 H 2.765453 3.843346 4.315227 3.984445 4.807860 33 H 4.122917 4.471169 3.654309 5.449174 5.722864 34 H 2.942334 4.211026 4.673907 4.230575 5.211024 35 H 4.556170 3.776747 4.068855 5.573204 4.937103 36 H 3.387605 2.956000 5.334733 4.162767 3.802221 37 H 4.577966 4.587845 4.291168 5.535423 5.539268 38 H 3.963749 2.855140 4.915689 5.014314 4.169083 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333119 4.694780 7.089078 3.995709 5.206093 43 H 7.564727 8.281330 2.213397 8.911499 9.543468 44 H 5.406867 4.676020 8.122755 5.876319 5.191868 45 H 9.247600 9.498327 2.735501 10.612412 10.840042 46 H 7.326573 6.549364 2.672384 8.578577 7.911242 47 H 11.255766 11.134134 4.655525 12.617834 12.511314 48 H 9.758321 8.770120 4.633547 10.981273 10.095548 21 22 23 24 25 21 C 0.000000 22 C 6.833157 0.000000 23 C 4.757440 8.824170 0.000000 24 C 7.927859 2.536965 9.767618 0.000000 25 C 2.091005 7.699694 5.218977 8.157901 0.000000 26 C 9.012314 3.023579 11.071411 1.401236 9.323904 27 C 8.091310 3.766464 9.712860 1.400757 7.972859 28 C 10.087350 4.405307 12.173985 2.421843 10.196531 29 C 9.271192 4.947951 10.947648 2.421763 8.973058 30 C 10.203537 5.203664 12.117466 2.791818 10.036418 31 C 11.465269 6.617546 13.394555 4.229876 11.154541 32 H 4.770398 4.231079 4.835992 5.697105 5.925031 33 H 3.246453 3.814678 6.102481 4.684876 3.888326 34 H 2.643254 4.438583 5.189353 5.964076 4.134463 35 H 6.320724 4.867873 5.699457 4.860008 6.509973 36 H 5.985858 5.798786 4.305971 6.373704 6.460862 37 H 6.875742 4.679306 5.931988 5.331553 7.535598 38 H 3.771422 5.620944 5.059963 5.619231 3.252223 39 H 4.683158 7.216725 3.372613 7.354131 4.242487 40 H 4.579189 8.521084 2.162894 9.984515 5.827202 41 H 5.644814 9.388120 2.141289 9.781832 5.304581 42 H 1.081180 6.856162 4.882352 8.266383 3.151920 43 H 7.552438 1.079887 9.794423 2.941804 8.485309 44 H 3.135258 8.549832 5.752519 8.770808 1.080467 45 H 9.158519 2.728230 11.316547 2.161789 9.692137 46 H 7.445025 4.029842 8.801548 2.146367 7.210197 47 H 10.962549 5.069662 13.168885 3.406335 11.133980 48 H 9.599445 5.890131 11.099452 3.406529 9.075892 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151112 8.075786 7.530089 8.391203 33 H 5.786672 4.960674 6.884697 6.204551 7.063381 34 H 6.995778 6.429934 8.227330 7.750850 8.559059 35 H 6.180098 4.658314 7.120043 5.841405 6.973972 36 H 7.649644 6.346192 8.706529 7.581267 8.675807 37 H 6.462082 5.534700 7.555432 6.775266 7.690953 38 H 6.958616 5.260795 7.820172 6.349978 7.554601 39 H 8.744972 6.944591 9.631073 8.024010 9.310156 40 H 11.155490 10.227875 12.390978 11.559717 12.575287 41 H 11.163007 9.422685 12.094970 10.502532 11.794163 42 H 9.281039 8.591504 10.435860 9.826206 10.682567 43 H 2.917281 4.303903 4.247983 5.302281 5.277671 44 H 9.943446 8.441739 10.715173 9.332816 10.435040 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388673 3.331491 0.000000 34 H 9.937543 2.564122 1.782712 0.000000 35 H 8.222565 3.061683 4.264260 4.697649 0.000000 36 H 9.960138 2.503630 4.746086 4.523811 1.777639 37 H 9.003563 2.488678 4.907937 4.832003 1.774801 38 H 8.734635 4.038609 2.564731 3.506023 3.447962 39 H 10.467111 4.296936 4.513389 4.671075 3.444028 40 H 13.940324 4.520142 6.127556 4.696906 6.459990 41 H 12.944522 5.781678 6.577702 6.218662 5.487909 42 H 11.991088 4.678812 3.637614 2.535337 6.706594 43 H 6.619900 5.167465 4.629955 5.200438 5.930454 44 H 11.464913 6.865114 4.777785 5.186223 7.124158 45 H 4.587563 6.826801 5.993592 7.001211 6.635671 46 H 4.601497 5.589846 4.455306 5.929063 3.817688 47 H 2.673790 8.951765 7.780611 9.068247 8.134854 48 H 2.673132 8.066146 6.689171 8.290299 6.069946 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960498 4.799585 0.000000 39 H 3.088033 4.628119 2.393979 0.000000 40 H 4.983763 6.205708 5.989700 4.955669 0.000000 41 H 4.457548 6.227713 4.728974 2.502538 4.297242 42 H 6.207377 6.992195 4.582399 5.347810 4.209591 43 H 6.843343 5.656724 6.599126 8.271681 9.361407 44 H 7.147116 8.296639 3.769572 4.604006 6.602414 45 H 7.949990 6.661711 7.480000 9.249014 11.194636 46 H 5.529097 4.944677 4.338188 5.922151 9.465304 47 H 9.687198 8.461142 8.854986 10.690900 13.299176 48 H 7.836213 7.198911 6.441446 8.002408 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129746 0.000000 43 H 10.430331 7.506867 0.000000 44 H 5.508110 4.168238 9.338743 0.000000 45 H 11.601073 9.305340 2.268906 10.390978 0.000000 46 H 8.400483 8.012632 4.772811 7.647583 4.294946 47 H 13.148247 11.264272 4.704698 11.663054 2.461866 48 H 10.447030 10.245154 6.322059 9.320981 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874365060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 820 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 5.37D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000555 -0.000003165 -0.000001966 2 9 0.000000415 -0.000002423 -0.000000340 3 9 -0.000000184 0.000001271 0.000000252 4 8 -0.000000254 0.000001407 0.000000609 5 7 0.000000035 -0.000001113 0.000002930 6 7 0.000000160 -0.000000176 -0.000001391 7 7 -0.000000376 0.000000259 0.000003778 8 7 -0.000000141 -0.000001239 0.000005071 9 7 -0.000000407 0.000002765 -0.000000570 10 6 0.000000045 0.000000042 0.000000139 11 6 0.000000222 -0.000000474 -0.000001582 12 6 0.000000149 -0.000001426 0.000001413 13 6 0.000000010 0.000000358 0.000000183 14 6 0.000000021 0.000001028 -0.000002776 15 6 0.000000254 -0.000001095 -0.000001624 16 6 0.000000080 -0.000000912 0.000000035 17 6 -0.000000392 0.000001913 0.000000378 18 6 0.000000314 -0.000001085 -0.000001636 19 6 0.000000077 -0.000000607 -0.000000068 20 6 -0.000000404 0.000002239 0.000000520 21 6 0.000000015 -0.000001979 0.000003811 22 6 0.000000565 -0.000002759 -0.000001834 23 6 -0.000000156 0.000000996 0.000000139 24 6 0.000000141 -0.000000319 -0.000001331 25 6 -0.000000205 0.000000072 0.000005103 26 6 0.000000172 -0.000001145 -0.000001734 27 6 -0.000000171 0.000001300 -0.000000716 28 6 0.000000127 -0.000000427 -0.000001345 29 6 -0.000000439 0.000002152 -0.000000685 30 6 -0.000000219 0.000001265 -0.000000943 31 6 -0.000000067 0.000002152 -0.000000853 32 1 0.000000329 -0.000001418 -0.000001996 33 1 0.000000127 -0.000001437 0.000001572 34 1 0.000000334 -0.000002594 0.000000964 35 1 -0.000000167 0.000002011 -0.000002400 36 1 -0.000000074 0.000001488 -0.000002805 37 1 0.000000136 0.000000666 -0.000004039 38 1 -0.000000375 0.000001536 0.000001832 39 1 -0.000000482 0.000002903 0.000000672 40 1 0.000000263 -0.000001603 -0.000000264 41 1 -0.000000572 0.000003469 0.000000721 42 1 0.000000292 -0.000003148 0.000003268 43 1 0.000000713 -0.000003750 -0.000001860 44 1 -0.000000546 0.000001024 0.000006051 45 1 0.000000523 -0.000002403 -0.000002151 46 1 -0.000000251 0.000001977 -0.000000556 47 1 0.000000303 -0.000001001 -0.000001766 48 1 -0.000000496 0.000003408 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000044 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 59 DE= -2.18D-11 DEPred=-1.50D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00257 0.00391 0.00502 0.00569 Eigenvalues --- 0.00898 0.00933 0.01266 0.01461 0.01511 Eigenvalues --- 0.01588 0.01837 0.01937 0.02096 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02200 Eigenvalues --- 0.02202 0.02207 0.02214 0.02237 0.02240 Eigenvalues --- 0.02272 0.02275 0.02284 0.02335 0.02451 Eigenvalues --- 0.02484 0.02510 0.02638 0.02806 0.04056 Eigenvalues --- 0.04876 0.05171 0.05288 0.05641 0.05658 Eigenvalues --- 0.05720 0.05838 0.06691 0.06888 0.07064 Eigenvalues --- 0.07812 0.08425 0.08486 0.09232 0.12538 Eigenvalues --- 0.14331 0.14903 0.15879 0.15932 0.15969 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16072 0.16114 0.16288 0.17283 Eigenvalues --- 0.17443 0.19558 0.20416 0.21084 0.22025 Eigenvalues --- 0.22498 0.22746 0.23408 0.23940 0.24080 Eigenvalues --- 0.24341 0.24436 0.24896 0.24996 0.25062 Eigenvalues --- 0.25365 0.25551 0.25982 0.26972 0.27622 Eigenvalues --- 0.28324 0.29297 0.29715 0.30718 0.31499 Eigenvalues --- 0.32720 0.33697 0.33893 0.34099 0.34530 Eigenvalues --- 0.34565 0.34613 0.34654 0.35010 0.35138 Eigenvalues --- 0.35463 0.35485 0.35528 0.35569 0.35630 Eigenvalues --- 0.35681 0.35746 0.35942 0.36080 0.36341 Eigenvalues --- 0.37146 0.39701 0.40595 0.42125 0.42434 Eigenvalues --- 0.43006 0.43391 0.44392 0.45922 0.46090 Eigenvalues --- 0.46726 0.46817 0.47309 0.47528 0.47691 Eigenvalues --- 0.48053 0.49008 0.49580 0.50697 0.52568 Eigenvalues --- 0.53093 0.53291 0.54875 0.56843 0.60637 Eigenvalues --- 0.63766 0.66527 1.29340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.72854111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46454268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 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2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 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-0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.107177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554417 2.612622 2 9 0 -3.554096 -0.918721 1.742621 3 9 0 -6.940557 -0.985278 -1.485610 4 8 0 -0.784116 0.303278 -1.225348 5 7 0 -2.199447 2.004272 0.782209 6 7 0 1.568145 -1.038745 0.239120 7 7 0 -1.991270 2.741550 -0.328125 8 7 0 -3.824324 3.467301 0.764378 9 7 0 8.693683 0.786851 -1.728470 10 6 0 -1.506137 -0.181098 -0.119032 11 6 0 -0.868134 -1.540072 0.288637 12 6 0 -1.384144 0.833183 1.043628 13 6 0 -2.976526 -0.398009 -0.489637 14 6 0 -0.782428 -2.491896 -0.907135 15 6 0 0.497499 -1.352362 0.898682 16 6 0 -3.934368 -0.761355 0.455066 17 6 0 -3.421665 -0.240935 -1.802845 18 6 0 2.667394 -0.934179 1.067761 19 6 0 -5.270293 -0.964668 0.156717 20 6 0 -4.753954 -0.436123 -2.156012 21 6 0 -3.301339 2.439543 1.411836 22 6 0 2.413731 -1.176039 2.390434 23 6 0 -5.653388 -0.794679 -1.165144 24 6 0 3.971992 -0.574263 0.481017 25 6 0 -2.989374 3.607817 -0.294071 26 6 0 5.156448 -0.667390 1.223885 27 6 0 4.031420 -0.129695 -0.845990 28 6 0 6.373274 -0.316176 0.661446 29 6 0 5.243928 0.222518 -1.419574 30 6 0 6.418290 0.131068 -0.664572 31 6 0 7.678705 0.494331 -1.253984 32 1 0 -1.521200 -1.971807 1.054357 33 1 0 -0.339185 1.142128 1.125774 34 1 0 -1.713597 0.407263 1.991239 35 1 0 -0.121856 -2.073051 -1.666946 36 1 0 -1.771680 -2.650016 -1.342611 37 1 0 -0.383985 -3.456973 -0.587148 38 1 0 -1.023634 1.239192 -1.344033 39 1 0 -2.696375 0.033082 -2.559923 40 1 0 -5.980224 -1.242304 0.925531 41 1 0 -5.096652 -0.315187 -3.176425 42 1 0 -3.668908 1.986853 2.322284 43 1 0 3.092682 -1.145365 3.229625 44 1 0 -3.111365 4.364545 -1.055576 45 1 0 5.134158 -1.028295 2.246393 46 1 0 3.113963 -0.062274 -1.418600 47 1 0 7.288019 -0.391392 1.238406 48 1 0 5.287262 0.568807 -2.446080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441994 0.000000 3 F 8.737539 4.679105 0.000000 4 O 4.533281 4.239683 6.295226 0.000000 5 N 4.974415 3.361749 6.046366 2.987780 0.000000 6 N 2.561300 5.339689 8.681910 3.078771 4.873361 7 N 5.886136 4.486424 6.302734 2.864857 1.348984 8 N 7.043152 4.501908 5.882075 4.817978 2.186550 9 N 9.345889 12.843892 15.736229 9.503455 11.244817 10 C 3.802858 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116816 6.350596 2.386870 3.818165 12 C 3.569216 2.875143 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827083 14 C 3.953726 4.144663 6.366088 2.813229 5.007729 15 C 1.744948 4.161213 7.819480 2.982479 4.307444 16 C 5.222676 1.351728 3.585183 3.725765 3.281108 17 C 6.218364 3.612100 3.610718 2.754330 3.635558 18 C 2.535282 6.258004 9.941582 4.324648 5.692291 19 C 6.533470 2.337207 2.342529 4.862466 4.316937 20 C 7.371674 4.107543 2.352072 4.143967 4.595017 21 C 5.818021 3.383968 5.776547 4.225492 1.341662 22 C 1.715563 6.008397 10.127330 5.048612 5.829423 23 C 7.477909 3.588525 1.340086 4.991887 4.853455 24 C 3.981455 7.638867 11.095957 5.128579 6.695238 25 C 7.008537 4.995655 6.174798 4.080492 2.086557 26 C 4.699586 8.729595 12.400804 6.498557 7.838497 27 C 4.972448 8.053789 11.023856 4.849821 6.784434 28 C 6.074762 10.004233 13.502431 7.427782 8.882038 29 C 6.290032 9.418447 12.244379 6.031714 7.964065 30 C 6.756559 10.312377 13.430529 7.226256 8.936859 31 C 8.190390 11.711199 14.695772 8.465026 10.198229 32 H 2.790079 2.390683 6.065814 3.303992 4.042683 33 H 3.268000 3.868236 7.411025 2.535627 2.078918 34 H 3.213942 2.281991 6.430300 3.349803 2.061126 35 H 4.399200 4.973720 6.907301 2.506099 5.190308 36 H 4.819698 3.961445 5.432227 3.116244 5.134223 37 H 3.893078 4.681896 7.064358 3.834957 5.915762 38 H 5.159820 4.537319 6.322838 0.973340 2.547310 39 H 6.417863 4.489265 4.494917 2.347516 3.911825 40 H 6.950543 2.580395 2.608046 5.832207 4.985486 41 H 8.324260 5.190448 2.589954 4.773590 5.426276 42 H 5.674320 2.965055 5.834149 4.872591 2.128720 43 H 2.451875 6.814851 11.087152 6.080700 6.626966 44 H 7.964945 5.994899 6.593045 4.683887 3.127289 45 H 4.425599 8.703537 12.638372 6.989424 8.069823 46 H 4.903147 7.428986 10.097019 3.919949 6.111178 47 H 6.776312 10.866635 14.499149 8.468295 9.795883 48 H 7.116027 9.895836 12.363545 6.198575 8.278479 6 7 8 9 10 6 N 0.000000 7 N 5.223202 0.000000 8 N 7.046919 2.253966 0.000000 9 N 7.614296 10.952171 13.042224 0.000000 10 C 3.211704 2.970008 4.411941 10.371285 0.000000 11 C 2.487817 4.469241 5.834310 10.045479 1.555651 12 C 3.587111 2.427380 3.601532 10.452238 1.547717 13 C 4.647114 3.294487 4.151136 11.795440 1.531810 14 C 2.991779 5.402362 6.896312 10.060888 2.546497 15 C 1.296017 4.945618 6.474978 8.868799 2.534197 16 C 5.513731 4.081588 4.241381 12.908620 2.561756 17 C 5.450168 3.621609 4.528111 12.159093 2.551089 18 C 1.380554 6.096117 7.849043 6.862726 4.403859 19 C 6.839336 4.972235 4.701322 14.199099 3.854723 20 C 6.787396 4.590338 4.962823 13.509900 3.842218 21 C 6.098002 2.198852 1.322498 12.508936 3.526197 22 C 2.315602 6.491695 7.944683 7.762481 4.759484 23 C 7.360847 5.159130 5.023246 14.444966 4.320940 24 C 2.460231 6.870940 8.786186 5.387842 5.524901 25 C 6.530376 1.322039 1.355434 12.104098 4.072654 26 C 3.739463 8.069664 9.897529 4.831486 6.813952 27 C 2.841049 6.692162 8.788878 4.832756 5.585307 28 C 4.877472 8.960722 10.877330 3.508941 7.919123 29 C 4.225333 7.738532 9.875802 3.509230 6.886051 30 C 5.070407 8.811840 10.866623 2.596025 7.949315 31 C 6.474459 9.970739 12.051225 1.157967 9.279313 32 H 3.328554 4.934365 5.913744 10.940666 2.140959 33 H 3.029896 2.720544 4.205143 9.479749 2.159223 34 H 3.991327 3.302339 3.914612 11.058562 2.200557 35 H 2.749360 5.335497 7.093314 9.268040 2.809227 36 H 4.031439 5.490573 6.787807 11.022013 2.768251 37 H 3.215798 6.408756 7.849085 10.085471 3.494241 38 H 3.796406 2.055594 4.153761 9.735433 1.936663 39 H 5.212446 3.579650 4.910917 11.445214 2.724058 40 H 7.582247 5.775335 5.182109 15.049410 4.715371 41 H 7.523896 5.205752 5.608561 13.909868 4.717778 42 H 6.396917 3.226252 2.154750 13.064543 3.916326 43 H 3.358377 7.322039 8.671741 7.725761 5.769961 44 H 7.264268 2.101882 2.150719 12.353616 4.910880 45 H 4.092151 8.462364 10.132184 5.636001 7.099753 46 H 2.468012 5.925705 8.084746 5.652461 4.800867 47 H 5.842481 9.918395 11.772781 3.488052 8.900789 48 H 4.860695 7.885656 10.086095 3.488010 7.219957 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061492 0.000000 15 C 1.507429 2.887593 3.860967 2.489523 0.000000 16 C 3.167948 3.064735 1.393537 3.845139 4.493053 17 C 3.547193 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420307 5.879355 4.269423 2.216283 19 C 4.441565 4.372761 2.449539 4.858512 5.828228 20 C 4.721717 4.817100 2.436700 4.643158 6.143973 21 C 4.797853 2.528162 3.431152 6.003468 5.391942 22 C 3.914167 4.502745 6.160764 4.777120 2.434822 23 C 5.056456 5.074943 2.789130 5.164626 6.511820 24 C 4.939292 5.566474 7.018200 5.311195 3.584966 25 C 5.598211 3.473441 4.010617 6.515593 6.179346 26 C 6.158883 6.712939 8.315888 6.568129 4.720249 27 C 5.223233 5.816023 7.022129 5.362543 4.126426 28 C 7.353563 7.851409 9.420746 7.641876 5.971155 29 C 6.586502 7.097297 8.296126 6.629299 5.512091 30 C 7.536132 8.018035 9.411328 7.667406 6.300801 31 C 8.920029 9.355698 10.719816 8.979344 7.721008 32 H 1.095088 2.808357 2.641729 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187518 2.640850 34 H 2.721355 1.089914 2.897964 4.203899 3.029671 35 H 2.159930 4.169745 3.512971 1.090458 2.735952 36 H 2.170102 4.239929 2.692723 1.092365 3.443323 37 H 2.162385 4.697360 4.010991 1.092027 2.722883 38 H 3.227089 2.448620 2.687789 3.764317 3.749636 39 H 3.732502 3.917613 2.133168 3.573572 4.907365 40 H 5.160210 5.044357 3.426037 5.651303 6.478713 41 H 5.602443 5.736751 3.423540 5.338564 6.998339 42 H 4.941584 2.861129 3.751514 6.230578 5.525934 43 H 4.949067 5.360523 7.157286 5.826011 3.494441 44 H 6.457824 4.456508 4.797956 7.242704 7.037474 45 H 6.334211 6.884766 8.582909 6.862424 4.839417 46 H 4.577733 5.205515 6.170069 4.620229 3.725588 47 H 8.291221 8.760361 10.408989 8.610898 6.866588 48 H 7.057970 7.533632 8.547081 6.969749 6.149809 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632385 6.767394 0.000000 19 C 1.383851 2.789462 7.989857 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400277 4.187316 6.864850 4.128045 4.807191 22 C 6.649509 7.246368 1.368321 8.004898 8.520173 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908616 7.745534 1.475053 9.256210 9.116750 25 C 4.532536 4.156461 7.381283 5.129661 4.788948 26 C 9.123752 9.106425 2.508174 10.485426 10.473455 27 C 8.096019 7.515080 2.483990 9.392788 8.887792 28 C 10.319315 10.100457 3.778963 11.672530 11.479009 29 C 9.419311 8.686438 3.763418 10.697802 10.046581 30 C 10.451198 9.912556 4.266726 11.768523 11.285616 31 C 11.805129 11.138226 5.704768 13.107071 12.500016 32 H 2.765452 3.843344 4.315226 3.984443 4.807858 33 H 4.122916 4.471169 3.654304 5.449173 5.722864 34 H 2.942332 4.211025 4.673902 4.230574 5.211023 35 H 4.556175 3.776752 4.068854 5.573210 4.937109 36 H 3.387611 2.956000 5.334733 4.162773 3.802223 37 H 4.577968 4.587845 4.291169 5.535425 5.539269 38 H 3.963751 2.855143 4.915688 5.014316 4.169086 39 H 3.354686 1.083650 6.547191 3.873072 2.148703 40 H 2.153642 3.872079 8.654275 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400266 1.083194 42 H 3.333109 4.694769 7.089075 3.995696 5.206080 43 H 7.564726 8.281332 2.213396 8.911497 9.543469 44 H 5.406868 4.676018 8.122752 5.876320 5.191866 45 H 9.247609 9.498335 2.735499 10.612418 10.840046 46 H 7.326548 6.549351 2.672384 8.578560 7.911236 47 H 11.255775 11.134145 4.655524 12.617840 12.511322 48 H 9.758301 8.770111 4.633547 10.981260 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833162 0.000000 23 C 4.757431 8.824170 0.000000 24 C 7.927849 2.536963 9.767618 0.000000 25 C 2.091005 7.699700 5.218976 8.157890 0.000000 26 C 9.012353 3.023583 11.071414 1.401236 9.323947 27 C 8.091237 3.766456 9.712856 1.400757 7.972776 28 C 10.087379 4.405309 12.173988 2.421842 10.196563 29 C 9.271121 4.947943 10.947645 2.421762 8.972975 30 C 10.203515 5.203660 12.117466 2.791817 10.036393 31 C 11.465244 6.617542 13.394556 4.229875 11.154512 32 H 4.770398 4.231079 4.835989 5.697105 5.925031 33 H 3.246455 3.814683 6.102481 4.684864 3.888326 34 H 2.643254 4.438585 5.189352 5.964066 4.134464 35 H 6.320721 4.867870 5.699464 4.860010 6.509969 36 H 5.985854 5.798784 4.305976 6.373706 6.460858 37 H 6.875740 4.679302 5.931990 5.331559 7.535596 38 H 3.771418 5.620949 5.059966 5.619226 3.252220 39 H 4.683151 7.216730 3.372613 7.354135 4.242483 40 H 4.579182 8.521080 2.162894 9.984511 5.827202 41 H 5.644805 9.388122 2.141289 9.781835 5.304578 42 H 1.081180 6.856167 4.882339 8.266373 3.151920 43 H 7.552445 1.079888 9.794422 2.941800 8.485315 44 H 3.135258 8.549838 5.752519 8.770797 1.080467 45 H 9.158602 2.728241 11.316550 2.161788 9.692227 46 H 7.444901 4.029831 8.801540 2.146367 7.210052 47 H 10.962608 5.069666 13.168891 3.406335 11.134045 48 H 9.599335 5.890121 11.099447 3.406529 9.075760 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805969 6.151121 8.075779 7.530097 8.391204 33 H 5.786706 4.960602 6.884719 6.204485 7.063360 34 H 6.995800 6.429884 8.227344 7.750802 8.559042 35 H 6.180071 4.658358 7.120023 5.841444 6.973980 36 H 7.649618 6.346229 8.706511 7.581302 8.675815 37 H 6.462043 5.534761 7.555405 6.775323 7.690967 38 H 6.958640 5.260748 7.820190 6.349935 7.554591 39 H 8.744981 6.944587 9.631082 8.024008 9.310160 40 H 11.155492 10.227864 12.390979 11.559707 12.575282 41 H 11.163012 9.422687 12.094977 10.502536 11.794170 42 H 9.281077 8.591437 10.435887 9.826140 10.682547 43 H 2.917290 4.303888 4.247986 5.302266 5.277663 44 H 9.943492 8.441652 10.715208 9.332727 10.435014 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875388 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388650 3.331494 0.000000 34 H 9.937524 2.564125 1.782712 0.000000 35 H 8.222575 3.061683 4.264257 4.697649 0.000000 36 H 9.960148 2.503630 4.746085 4.523813 1.777639 37 H 9.003579 2.488678 4.907936 4.832005 1.774801 38 H 8.734622 4.038609 2.564729 3.506022 3.447960 39 H 10.467116 4.296934 4.513390 4.671074 3.444031 40 H 13.940320 4.520140 6.127555 4.696904 6.459996 41 H 12.944530 5.781675 6.577703 6.218661 5.487915 42 H 11.991065 4.678812 3.637616 2.535338 6.706590 43 H 6.619891 5.167466 4.629960 5.200439 5.930452 44 H 11.464882 6.865114 4.777786 5.186223 7.124154 45 H 4.587564 6.826782 5.993664 7.001263 6.635617 46 H 4.601497 5.589863 4.455183 5.928980 3.817777 47 H 2.673790 8.951755 7.780656 9.068279 8.134819 48 H 2.673132 8.066160 6.689076 8.290230 6.070010 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960495 4.799583 0.000000 39 H 3.088029 4.628118 2.393983 0.000000 40 H 4.983770 6.205711 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728978 2.502538 4.297242 42 H 6.207374 6.992193 4.582396 5.347802 4.209579 43 H 6.843342 5.656721 6.599130 8.271686 9.361403 44 H 7.147112 8.296636 3.769569 4.604003 6.602415 45 H 7.949939 6.661631 7.480044 9.249024 11.194640 46 H 5.529167 4.944788 4.338097 5.922140 9.465287 47 H 9.687165 8.461091 8.855020 10.690912 13.299180 48 H 7.836270 7.198999 6.441377 8.002401 11.899753 41 42 43 44 45 41 H 0.000000 42 H 6.129734 0.000000 43 H 10.430334 7.506874 0.000000 44 H 5.508108 4.168238 9.338750 0.000000 45 H 11.601076 9.305421 2.268937 10.391071 0.000000 46 H 8.400483 8.012520 4.772791 7.647432 4.294946 47 H 13.148255 11.264328 4.704708 11.663124 2.461869 48 H 10.447034 10.245054 6.322040 9.320840 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9879885432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000663 -0.000003160 -0.000001987 2 9 0.000000407 -0.000002443 -0.000000345 3 9 -0.000000202 0.000001270 0.000000226 4 8 -0.000000277 0.000001471 0.000000623 5 7 -0.000000114 -0.000001143 0.000002893 6 7 0.000000089 -0.000000177 -0.000001443 7 7 -0.000000199 0.000000242 0.000003903 8 7 -0.000000157 -0.000001273 0.000005089 9 7 -0.000000383 0.000002766 -0.000000597 10 6 -0.000000045 0.000000028 0.000000137 11 6 0.000000134 -0.000000384 -0.000001608 12 6 0.000000181 -0.000001368 0.000001428 13 6 -0.000000046 0.000000339 0.000000174 14 6 0.000000021 0.000000976 -0.000002797 15 6 0.000000232 -0.000001164 -0.000001614 16 6 0.000000134 -0.000000884 -0.000000111 17 6 -0.000000305 0.000001909 0.000000505 18 6 0.000000310 -0.000001050 -0.000001443 19 6 0.000000150 -0.000000618 -0.000000023 20 6 -0.000000369 0.000002251 0.000000476 21 6 0.000000121 -0.000001948 0.000003774 22 6 0.000000558 -0.000002829 -0.000001827 23 6 -0.000000212 0.000000969 0.000000208 24 6 0.000000111 -0.000000332 -0.000001344 25 6 -0.000000328 0.000000054 0.000005130 26 6 0.000000331 -0.000001086 -0.000001703 27 6 -0.000000102 0.000001318 -0.000000892 28 6 0.000000132 -0.000000333 -0.000001509 29 6 -0.000000215 0.000002083 -0.000000594 30 6 -0.000000126 0.000001313 -0.000001021 31 6 -0.000000410 0.000002036 -0.000000675 32 1 0.000000358 -0.000001399 -0.000001988 33 1 0.000000126 -0.000001440 0.000001590 34 1 0.000000341 -0.000002576 0.000000918 35 1 -0.000000175 0.000002005 -0.000002380 36 1 -0.000000069 0.000001485 -0.000002805 37 1 0.000000137 0.000000655 -0.000004039 38 1 -0.000000398 0.000001540 0.000001793 39 1 -0.000000483 0.000002939 0.000000671 40 1 0.000000259 -0.000001615 -0.000000278 41 1 -0.000000594 0.000003483 0.000000685 42 1 0.000000279 -0.000003163 0.000003227 43 1 0.000000688 -0.000003764 -0.000001866 44 1 -0.000000526 0.000001030 0.000006043 45 1 0.000000511 -0.000002338 -0.000002087 46 1 -0.000000258 0.000001943 -0.000000563 47 1 0.000000237 -0.000000971 -0.000001752 48 1 -0.000000518 0.000003354 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001654 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 0.000000040 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 60 DE= 5.00D-12 DEPred=-3.11D-11 R=-1.61D-01 Trust test=-1.61D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00271 0.00396 0.00498 0.00559 Eigenvalues --- 0.00887 0.00933 0.01274 0.01476 0.01512 Eigenvalues --- 0.01589 0.01835 0.01937 0.02095 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02200 Eigenvalues --- 0.02202 0.02207 0.02214 0.02237 0.02242 Eigenvalues --- 0.02272 0.02276 0.02284 0.02334 0.02454 Eigenvalues --- 0.02482 0.02511 0.02632 0.02807 0.04058 Eigenvalues --- 0.04877 0.05168 0.05286 0.05641 0.05656 Eigenvalues --- 0.05720 0.05837 0.06746 0.06926 0.07121 Eigenvalues --- 0.07825 0.08430 0.08503 0.09231 0.12540 Eigenvalues --- 0.14381 0.15004 0.15854 0.15933 0.15973 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16008 Eigenvalues --- 0.16019 0.16070 0.16115 0.16293 0.17284 Eigenvalues --- 0.17442 0.19666 0.20438 0.21142 0.22027 Eigenvalues --- 0.22502 0.22736 0.23408 0.23935 0.24098 Eigenvalues --- 0.24345 0.24465 0.24900 0.24997 0.25049 Eigenvalues --- 0.25368 0.25543 0.25983 0.26993 0.27604 Eigenvalues --- 0.28398 0.29291 0.29706 0.30699 0.31507 Eigenvalues --- 0.32715 0.33705 0.33879 0.34101 0.34525 Eigenvalues --- 0.34567 0.34609 0.34651 0.35007 0.35155 Eigenvalues --- 0.35461 0.35483 0.35531 0.35575 0.35631 Eigenvalues --- 0.35678 0.35754 0.35940 0.36081 0.36342 Eigenvalues --- 0.37150 0.39687 0.40604 0.42131 0.42452 Eigenvalues --- 0.43064 0.43438 0.44420 0.45916 0.46214 Eigenvalues --- 0.46725 0.46842 0.47306 0.47527 0.47692 Eigenvalues --- 0.48049 0.49153 0.49606 0.50714 0.52542 Eigenvalues --- 0.53072 0.53301 0.54878 0.56840 0.60711 Eigenvalues --- 0.63724 0.66500 1.29307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.01501189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48729 0.51271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24195 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 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-0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.485770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554424 2.612618 2 9 0 -3.554098 -0.918732 1.742616 3 9 0 -6.940554 -0.985273 -1.485622 4 8 0 -0.784116 0.303287 -1.225343 5 7 0 -2.199450 2.004269 0.782222 6 7 0 1.568145 -1.038745 0.239118 7 7 0 -1.991274 2.741553 -0.328109 8 7 0 -3.824326 3.467300 0.764400 9 7 0 8.693685 0.786843 -1.728476 10 6 0 -1.506138 -0.181096 -0.119030 11 6 0 -0.868134 -1.540071 0.288633 12 6 0 -1.384147 0.833180 1.043635 13 6 0 -2.976526 -0.398006 -0.489639 14 6 0 -0.782428 -2.491891 -0.907143 15 6 0 0.497499 -1.352363 0.898678 16 6 0 -3.934369 -0.761358 0.455061 17 6 0 -3.421663 -0.240925 -1.802847 18 6 0 2.667395 -0.934180 1.067759 19 6 0 -5.270293 -0.964671 0.156708 20 6 0 -4.753951 -0.436113 -2.156017 21 6 0 -3.301341 2.439539 1.411852 22 6 0 2.413731 -1.176045 2.390431 23 6 0 -5.653386 -0.794675 -1.165152 24 6 0 3.971992 -0.574264 0.481015 25 6 0 -2.989376 3.607821 -0.294049 26 6 0 5.156442 -0.667342 1.223899 27 6 0 4.031427 -0.129746 -0.846008 28 6 0 6.373269 -0.316130 0.661458 29 6 0 5.243936 0.222464 -1.419594 30 6 0 6.418291 0.131062 -0.664577 31 6 0 7.678706 0.494323 -1.253990 32 1 0 -1.521200 -1.971809 1.054352 33 1 0 -0.339188 1.142125 1.125784 34 1 0 -1.713601 0.407254 1.991243 35 1 0 -0.121856 -2.073042 -1.666952 36 1 0 -1.771680 -2.650009 -1.342619 37 1 0 -0.383985 -3.456969 -0.587159 38 1 0 -1.023636 1.239201 -1.344025 39 1 0 -2.696372 0.033097 -2.559922 40 1 0 -5.980225 -1.242312 0.925519 41 1 0 -5.096648 -0.315171 -3.176430 42 1 0 -3.668910 1.986845 2.322298 43 1 0 3.092681 -1.145377 3.229623 44 1 0 -3.111367 4.364552 -1.055551 45 1 0 5.134149 -1.028203 2.246422 46 1 0 3.113975 -0.062362 -1.418631 47 1 0 7.288008 -0.391308 1.238432 48 1 0 5.287274 0.568714 -2.446113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441997 0.000000 3 F 8.737541 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974414 3.361750 6.046366 2.987780 0.000000 6 N 2.561299 5.339690 8.681910 3.078771 4.873363 7 N 5.886135 4.486424 6.302733 2.864857 1.348984 8 N 7.043151 4.501911 5.882082 4.817981 2.186549 9 N 9.345890 12.843895 15.736226 9.503456 11.244826 10 C 3.802857 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116815 6.350596 2.386870 3.818164 12 C 3.569216 2.875144 6.370053 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953727 4.144660 6.366086 2.813231 5.007730 15 C 1.744948 4.161215 7.819480 2.982479 4.307445 16 C 5.222677 1.351728 3.585183 3.725765 3.281109 17 C 6.218364 3.612100 3.610718 2.754330 3.635558 18 C 2.535282 6.258007 9.941582 4.324647 5.692293 19 C 6.533472 2.337207 2.342529 4.862466 4.316938 20 C 7.371675 4.107543 2.352072 4.143966 4.595018 21 C 5.818020 3.383972 5.776553 4.225493 1.341662 22 C 1.715563 6.008399 10.127331 5.048611 5.829423 23 C 7.477911 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638870 11.095957 5.128578 6.695241 25 C 7.008536 4.995657 6.174801 4.080494 2.086557 26 C 4.699586 8.729592 12.400803 6.498549 7.838478 27 C 4.972450 8.053799 11.023856 4.849832 6.784466 28 C 6.074762 10.004231 13.502429 7.427775 8.882023 29 C 6.290034 9.418456 12.244378 6.031722 7.964095 30 C 6.756560 10.312381 13.430527 7.226257 8.936867 31 C 8.190392 11.711202 14.695769 8.465026 10.198238 32 H 2.790079 2.390681 6.065816 3.303992 4.042682 33 H 3.267997 3.868237 7.411025 2.535628 2.078918 34 H 3.213942 2.281992 6.430300 3.349803 2.061125 35 H 4.399200 4.973718 6.907298 2.506102 5.190310 36 H 4.819698 3.961441 5.432224 3.116247 5.134223 37 H 3.893079 4.681893 7.064355 3.834959 5.915762 38 H 5.159819 4.537319 6.322837 0.973340 2.547311 39 H 6.417863 4.489265 4.494917 2.347515 3.911825 40 H 6.950546 2.580395 2.608046 5.832207 4.985487 41 H 8.324260 5.190448 2.589954 4.773590 5.426277 42 H 5.674319 2.965061 5.834157 4.872593 2.128720 43 H 2.451874 6.814854 11.087154 6.080699 6.626968 44 H 7.964944 5.994901 6.593047 4.683888 3.127289 45 H 4.425598 8.703530 12.638372 6.989411 8.069786 46 H 4.903150 7.429001 10.097020 3.919971 6.111236 47 H 6.776311 10.866630 14.499146 8.468284 9.795855 48 H 7.116030 9.895848 12.363544 6.198589 8.278527 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046922 2.253966 0.000000 9 N 7.614296 10.952180 13.042234 0.000000 10 C 3.211705 2.970008 4.411943 10.371287 0.000000 11 C 2.487817 4.469241 5.834312 10.045478 1.555651 12 C 3.587113 2.427380 3.601532 10.452246 1.547717 13 C 4.647114 3.294487 4.151140 11.795440 1.531810 14 C 2.991779 5.402362 6.896314 10.060884 2.546498 15 C 1.296017 4.945619 6.474979 8.868799 2.534198 16 C 5.513732 4.081588 4.241386 12.908621 2.561756 17 C 5.450167 3.621608 4.528115 12.159091 2.551089 18 C 1.380554 6.096118 7.849044 6.862727 4.403860 19 C 6.839337 4.972234 4.701328 14.199099 3.854723 20 C 6.787396 4.590337 4.962829 13.509897 3.842218 21 C 6.098004 2.198852 1.322498 12.508945 3.526199 22 C 2.315602 6.491695 7.944683 7.762483 4.759484 23 C 7.360847 5.159130 5.023253 14.444964 4.320940 24 C 2.460231 6.870943 8.786189 5.387842 5.524902 25 C 6.530378 1.322039 1.355434 12.104107 4.072655 26 C 3.739466 8.069643 9.897505 4.831486 6.813946 27 C 2.841045 6.692197 8.788914 4.832756 5.585316 28 C 4.877474 8.960705 10.877310 3.508941 7.919119 29 C 4.225330 7.738566 9.875837 3.509230 6.886060 30 C 5.070407 8.811847 10.866630 2.596025 7.949317 31 C 6.474459 9.970747 12.051233 1.157967 9.279314 32 H 3.328553 4.934364 5.913744 10.940665 2.140959 33 H 3.029899 2.720544 4.205142 9.479758 2.159223 34 H 3.991330 3.302339 3.914612 11.058571 2.200556 35 H 2.749360 5.335499 7.093317 9.268036 2.809227 36 H 4.031439 5.490573 6.787810 11.022010 2.768252 37 H 3.215798 6.408757 7.849087 10.085466 3.494241 38 H 3.796407 2.055595 4.153763 9.735437 1.936663 39 H 5.212445 3.579649 4.910921 11.445210 2.724057 40 H 7.582248 5.775335 5.182115 15.049411 4.715371 41 H 7.523895 5.205751 5.608567 13.909862 4.717778 42 H 6.396919 3.226252 2.154750 13.064552 3.916329 43 H 3.358377 7.322041 8.671742 7.725766 5.769961 44 H 7.264270 2.101882 2.150719 12.353626 4.910881 45 H 4.092158 8.462323 10.132137 5.636001 7.099743 46 H 2.468004 5.925770 8.084810 5.652461 4.800885 47 H 5.842485 9.918364 11.772745 3.488052 8.900780 48 H 4.860690 7.885711 10.086151 3.488010 7.219970 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061491 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167947 3.064735 1.393537 3.845136 4.493054 17 C 3.547193 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420309 5.879355 4.269424 2.216284 19 C 4.441565 4.372761 2.449539 4.858509 5.828229 20 C 4.721717 4.817100 2.436700 4.643156 6.143973 21 C 4.797855 2.528162 3.431155 6.003470 5.391943 22 C 3.914168 4.502746 6.160764 4.777120 2.434822 23 C 5.056456 5.074944 2.789130 5.164624 6.511820 24 C 4.939293 5.566477 7.018201 5.311194 3.584966 25 C 5.598212 3.473441 4.010619 6.515595 6.179346 26 C 6.158887 6.712926 8.315884 6.568143 4.720252 27 C 5.223229 5.816049 7.022134 5.362525 4.126424 28 C 7.353566 7.851399 9.420742 7.641887 5.971157 29 C 6.586499 7.097321 8.296131 6.629283 5.512090 30 C 7.536132 8.018042 9.411328 7.667404 6.300801 31 C 8.920029 9.355705 10.719816 8.979341 7.721008 32 H 1.095088 2.808355 2.641730 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187519 2.640851 34 H 2.721355 1.089914 2.897964 4.203898 3.029672 35 H 2.159930 4.169747 3.512969 1.090458 2.735952 36 H 2.170102 4.239929 2.692722 1.092365 3.443323 37 H 2.162385 4.697360 4.010990 1.092027 2.722883 38 H 3.227089 2.448621 2.687788 3.764318 3.749636 39 H 3.732503 3.917613 2.133168 3.573573 4.907365 40 H 5.160209 5.044358 3.426037 5.651299 6.478714 41 H 5.602443 5.736751 3.423540 5.338564 6.998339 42 H 4.941586 2.861129 3.751519 6.230580 5.525936 43 H 4.949067 5.360525 7.157287 5.826011 3.494441 44 H 6.457825 4.456508 4.797958 7.242706 7.037475 45 H 6.334220 6.884738 8.582903 6.862451 4.839423 46 H 4.577725 5.205560 6.170080 4.620193 3.725583 47 H 8.291226 8.760342 10.408983 8.610916 6.866591 48 H 7.057964 7.533668 8.547089 6.969722 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632387 6.767393 0.000000 19 C 1.383851 2.789462 7.989859 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400282 4.187320 6.864851 4.128051 4.807196 22 C 6.649511 7.246368 1.368321 8.004900 8.520173 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908617 7.745533 1.475053 9.256211 9.116749 25 C 4.532538 4.156463 7.381284 5.129663 4.788950 26 C 9.123749 9.106421 2.508174 10.485424 10.473452 27 C 8.096025 7.515082 2.483990 9.392792 8.887792 28 C 10.319313 10.100452 3.778964 11.672528 11.479006 29 C 9.419316 8.686439 3.763419 10.697805 10.046581 30 C 10.451200 9.912554 4.266726 11.768524 11.285613 31 C 11.805130 11.138224 5.704768 13.107071 12.500013 32 H 2.765452 3.843345 4.315226 3.984444 4.807859 33 H 4.122917 4.471169 3.654306 5.449174 5.722865 34 H 2.942333 4.211025 4.673905 4.230574 5.211023 35 H 4.556172 3.776751 4.068854 5.573206 4.937107 36 H 3.387607 2.956000 5.334734 4.162769 3.802222 37 H 4.577965 4.587845 4.291170 5.535422 5.539268 38 H 3.963750 2.855141 4.915689 5.014315 4.169084 39 H 3.354686 1.083650 6.547190 3.873072 2.148703 40 H 2.153642 3.872079 8.654277 1.082662 3.413147 41 H 3.838971 2.167445 8.869987 3.400266 1.083194 42 H 3.333116 4.694774 7.089077 3.995704 5.206087 43 H 7.564727 8.281332 2.213397 8.911499 9.543470 44 H 5.406870 4.676020 8.122752 5.876322 5.191868 45 H 9.247605 9.498331 2.735500 10.612415 10.840044 46 H 7.326559 6.549357 2.672384 8.578567 7.911238 47 H 11.255770 11.134139 4.655524 12.617837 12.511318 48 H 9.758310 8.770114 4.633547 10.981265 10.095545 21 22 23 24 25 21 C 0.000000 22 C 6.833162 0.000000 23 C 4.757437 8.824171 0.000000 24 C 7.927852 2.536964 9.767618 0.000000 25 C 2.091005 7.699699 5.218978 8.157892 0.000000 26 C 9.012332 3.023581 11.071412 1.401236 9.323923 27 C 8.091270 3.766460 9.712857 1.400757 7.972813 28 C 10.087362 4.405308 12.173986 2.421843 10.196544 29 C 9.271152 4.947947 10.947645 2.421762 8.973011 30 C 10.203522 5.203662 12.117465 2.791817 10.036401 31 C 11.465252 6.617544 13.394555 4.229876 11.154521 32 H 4.770398 4.231079 4.835991 5.697105 5.925031 33 H 3.246454 3.814683 6.102481 4.684869 3.888326 34 H 2.643254 4.438587 5.189352 5.964070 4.134463 35 H 6.320723 4.867870 5.699460 4.860010 6.509972 36 H 5.985856 5.798784 4.305973 6.373706 6.460860 37 H 6.875741 4.679303 5.931987 5.331559 7.535598 38 H 3.771420 5.620948 5.059964 5.619228 3.252221 39 H 4.683154 7.216729 3.372613 7.354133 4.242485 40 H 4.579188 8.521083 2.162894 9.984513 5.827204 41 H 5.644810 9.388122 2.141289 9.781833 5.304580 42 H 1.081180 6.856167 4.882346 8.266377 3.151920 43 H 7.552446 1.079888 9.794424 2.941803 8.485316 44 H 3.135258 8.549837 5.752521 8.770799 1.080467 45 H 9.158560 2.728235 11.316549 2.161789 9.692181 46 H 7.444959 4.029836 8.801543 2.146367 7.210120 47 H 10.962577 5.069664 13.168888 3.406335 11.134009 48 H 9.599385 5.890126 11.099448 3.406529 9.075819 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805974 6.151116 8.075783 7.530093 8.391203 33 H 5.786687 4.960635 6.884707 6.204515 7.063368 34 H 6.995789 6.429907 8.227337 7.750824 8.559049 35 H 6.180085 4.658338 7.120034 5.841426 6.973977 36 H 7.649632 6.346212 8.706521 7.581286 8.675813 37 H 6.462065 5.534734 7.555421 6.775299 7.690964 38 H 6.958628 5.260770 7.820180 6.349954 7.554594 39 H 8.744976 6.944588 9.631076 8.024008 9.310157 40 H 11.155491 10.227868 12.390978 11.559711 12.575284 41 H 11.163009 9.422685 12.094973 10.502533 11.794166 42 H 9.281057 8.591467 10.435872 9.826170 10.682554 43 H 2.917285 4.303896 4.247985 5.302274 5.277667 44 H 9.943466 8.441690 10.715186 9.332765 10.435022 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388659 3.331492 0.000000 34 H 9.937532 2.564123 1.782712 0.000000 35 H 8.222571 3.061683 4.264259 4.697649 0.000000 36 H 9.960145 2.503631 4.746085 4.523811 1.777639 37 H 9.003575 2.488677 4.907937 4.832003 1.774801 38 H 8.734626 4.038609 2.564731 3.506023 3.447962 39 H 10.467112 4.296935 4.513389 4.671074 3.444031 40 H 13.940321 4.520140 6.127556 4.696905 6.459992 41 H 12.944525 5.781677 6.577703 6.218661 5.487913 42 H 11.991073 4.678812 3.637615 2.535337 6.706592 43 H 6.619896 5.167465 4.629961 5.200442 5.930452 44 H 11.464891 6.865114 4.777786 5.186223 7.124157 45 H 4.587564 6.826792 5.993627 7.001237 6.635644 46 H 4.601497 5.589855 4.455241 5.929019 3.817735 47 H 2.673790 8.951760 7.780632 9.068263 8.134837 48 H 2.673132 8.066153 6.689120 8.290262 6.069980 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960496 4.799585 0.000000 39 H 3.088032 4.628120 2.393980 0.000000 40 H 4.983765 6.205707 5.989701 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502538 4.297242 42 H 6.207375 6.992194 4.582397 5.347805 4.209587 43 H 6.843342 5.656721 6.599131 8.271685 9.361406 44 H 7.147115 8.296638 3.769570 4.604004 6.602418 45 H 7.949965 6.661673 7.480022 9.249019 11.194638 46 H 5.529134 4.944737 4.338140 5.922144 9.465294 47 H 9.687183 8.461119 8.855002 10.690906 13.299178 48 H 7.836244 7.198959 6.441408 8.002403 11.899759 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.430334 7.506875 0.000000 44 H 5.508110 4.168238 9.338750 0.000000 45 H 11.601074 9.305381 2.268921 10.391023 0.000000 46 H 8.400482 8.012573 4.772802 7.647502 4.294946 47 H 13.148251 11.264299 4.704703 11.663086 2.461867 48 H 10.447031 10.245100 6.322050 9.320903 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876273590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000676 -0.000003186 -0.000001942 2 9 0.000000389 -0.000002428 -0.000000386 3 9 -0.000000240 0.000001262 0.000000215 4 8 -0.000000252 0.000001450 0.000000639 5 7 -0.000000048 -0.000001188 0.000003017 6 7 0.000000260 -0.000000162 -0.000001498 7 7 -0.000000196 0.000000161 0.000003941 8 7 -0.000000128 -0.000001292 0.000005048 9 7 -0.000000410 0.000002743 -0.000000581 10 6 -0.000000093 0.000000003 0.000000162 11 6 0.000000112 -0.000000409 -0.000001647 12 6 0.000000136 -0.000001342 0.000001387 13 6 -0.000000126 0.000000318 0.000000219 14 6 0.000000010 0.000001008 -0.000002779 15 6 0.000000171 -0.000001104 -0.000001560 16 6 0.000000183 -0.000000855 -0.000000144 17 6 -0.000000241 0.000001918 0.000000587 18 6 0.000000290 -0.000001146 -0.000001426 19 6 0.000000190 -0.000000614 -0.000000002 20 6 -0.000000382 0.000002261 0.000000441 21 6 0.000000167 -0.000001979 0.000003657 22 6 0.000000529 -0.000002730 -0.000001881 23 6 -0.000000202 0.000000961 0.000000249 24 6 0.000000102 -0.000000325 -0.000001364 25 6 -0.000000448 0.000000188 0.000005140 26 6 0.000000248 -0.000001111 -0.000001732 27 6 -0.000000135 0.000001311 -0.000000774 28 6 0.000000148 -0.000000386 -0.000001414 29 6 -0.000000394 0.000002122 -0.000000667 30 6 -0.000000232 0.000001246 -0.000000895 31 6 -0.000000107 0.000002152 -0.000000825 32 1 0.000000361 -0.000001416 -0.000002000 33 1 0.000000134 -0.000001439 0.000001578 34 1 0.000000349 -0.000002586 0.000000920 35 1 -0.000000158 0.000002016 -0.000002405 36 1 -0.000000058 0.000001487 -0.000002799 37 1 0.000000149 0.000000654 -0.000004041 38 1 -0.000000361 0.000001540 0.000001812 39 1 -0.000000503 0.000002914 0.000000651 40 1 0.000000254 -0.000001612 -0.000000284 41 1 -0.000000599 0.000003481 0.000000678 42 1 0.000000288 -0.000003151 0.000003225 43 1 0.000000669 -0.000003745 -0.000001899 44 1 -0.000000526 0.000001030 0.000006039 45 1 0.000000513 -0.000002392 -0.000002118 46 1 -0.000000264 0.000001974 -0.000000557 47 1 0.000000271 -0.000000998 -0.000001778 48 1 -0.000000496 0.000003396 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006039 RMS 0.000001655 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 0.000000035 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 61 DE= 5.46D-12 DEPred=-2.49D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00164 0.00257 0.00383 0.00494 0.00556 Eigenvalues --- 0.00890 0.00934 0.01265 0.01463 0.01512 Eigenvalues --- 0.01594 0.01835 0.01938 0.02095 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02200 Eigenvalues --- 0.02202 0.02207 0.02214 0.02237 0.02241 Eigenvalues --- 0.02272 0.02275 0.02284 0.02334 0.02455 Eigenvalues --- 0.02484 0.02512 0.02627 0.02807 0.04058 Eigenvalues --- 0.04876 0.05170 0.05282 0.05641 0.05652 Eigenvalues --- 0.05720 0.05841 0.06692 0.06887 0.07088 Eigenvalues --- 0.07805 0.08424 0.08493 0.09233 0.12551 Eigenvalues --- 0.14300 0.14874 0.15858 0.15930 0.15970 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16007 Eigenvalues --- 0.16018 0.16067 0.16113 0.16281 0.17288 Eigenvalues --- 0.17418 0.19538 0.20402 0.21077 0.22028 Eigenvalues --- 0.22500 0.22741 0.23407 0.23935 0.24088 Eigenvalues --- 0.24345 0.24450 0.24895 0.24997 0.25048 Eigenvalues --- 0.25366 0.25515 0.25984 0.26980 0.27614 Eigenvalues --- 0.28335 0.29298 0.29744 0.30690 0.31485 Eigenvalues --- 0.32703 0.33696 0.33875 0.34094 0.34526 Eigenvalues --- 0.34564 0.34616 0.34655 0.35006 0.35144 Eigenvalues --- 0.35464 0.35484 0.35528 0.35574 0.35628 Eigenvalues --- 0.35676 0.35746 0.35941 0.36080 0.36340 Eigenvalues --- 0.37125 0.39747 0.40563 0.42125 0.42435 Eigenvalues --- 0.42987 0.43369 0.44341 0.45934 0.46134 Eigenvalues --- 0.46725 0.46845 0.47316 0.47546 0.47693 Eigenvalues --- 0.48044 0.48979 0.49624 0.50702 0.52528 Eigenvalues --- 0.53069 0.53326 0.54878 0.56837 0.60629 Eigenvalues --- 0.63723 0.66466 1.29331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.77227095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64408193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 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-1.02038 D11 1.05647 -0.00000 0.00000 -0.00000 -0.00000 1.05647 D12 3.12623 -0.00000 0.00000 -0.00000 -0.00000 3.12623 D13 1.96554 -0.00000 0.00000 -0.00001 -0.00001 1.96553 D14 -2.24081 -0.00000 0.00000 -0.00001 -0.00001 -2.24082 D15 -0.17104 -0.00000 0.00000 -0.00001 -0.00001 -0.17106 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01893 D19 0.12948 0.00000 0.00000 0.00001 0.00001 0.12949 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92496 0.00000 0.00000 -0.00000 -0.00000 -0.92496 D31 1.22748 -0.00000 0.00000 -0.00000 -0.00000 1.22748 D32 -3.00604 0.00000 0.00000 -0.00000 -0.00000 -3.00604 D33 -2.99101 -0.00000 0.00000 -0.00000 -0.00000 -2.99101 D34 -0.83857 -0.00000 0.00000 -0.00000 -0.00000 -0.83857 D35 1.21110 -0.00000 0.00000 -0.00000 -0.00000 1.21110 D36 1.16897 -0.00000 0.00000 -0.00000 -0.00000 1.16897 D37 -2.96177 -0.00000 0.00000 -0.00000 -0.00000 -2.96178 D38 -0.91210 -0.00000 0.00000 -0.00000 -0.00000 -0.91211 D39 1.29118 -0.00000 0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 -0.00000 -0.00000 -2.94435 D43 1.25839 0.00000 0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85261 D45 -0.83184 -0.00000 0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 -0.00000 -0.00000 -2.91228 D47 1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25990 D48 -3.04127 -0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10202 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 0.00000 0.00000 -0.00000 -0.00000 -1.95608 D52 -0.93495 -0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20834 -0.00000 0.00000 -0.00000 -0.00000 2.20834 D54 1.10698 0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 -0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D61 1.05450 0.00000 0.00000 0.00000 0.00000 1.05450 D62 -1.03827 0.00000 0.00000 0.00000 0.00000 -1.03827 D63 1.86206 0.00000 0.00000 0.00000 0.00000 1.86206 D64 -1.28187 -0.00000 0.00000 0.00000 0.00000 -1.28187 D65 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-0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12636 -0.00000 0.00000 0.00000 0.00000 -3.12636 D87 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95573 0.00000 0.00000 0.00004 0.00004 -2.95569 D90 0.18597 0.00000 0.00000 0.00004 0.00004 0.18601 D91 0.19432 0.00000 0.00000 0.00004 0.00004 0.19435 D92 -2.94717 0.00000 0.00000 0.00004 0.00004 -2.94713 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.047646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554414 2.612625 2 9 0 -3.554100 -0.918729 1.742618 3 9 0 -6.940550 -0.985285 -1.485624 4 8 0 -0.784115 0.303287 -1.225339 5 7 0 -2.199455 2.004274 0.782217 6 7 0 1.568147 -1.038739 0.239123 7 7 0 -1.991274 2.741557 -0.328113 8 7 0 -3.824340 3.467294 0.764378 9 7 0 8.693686 0.786832 -1.728483 10 6 0 -1.506138 -0.181093 -0.119026 11 6 0 -0.868132 -1.540066 0.288642 12 6 0 -1.384151 0.833186 1.043636 13 6 0 -2.976525 -0.398006 -0.489637 14 6 0 -0.782427 -2.491890 -0.907129 15 6 0 0.497501 -1.352355 0.898685 16 6 0 -3.934369 -0.761359 0.455062 17 6 0 -3.421660 -0.240929 -1.802846 18 6 0 2.667397 -0.934175 1.067763 19 6 0 -5.270292 -0.964676 0.156708 20 6 0 -4.753947 -0.436120 -2.156018 21 6 0 -3.301355 2.439537 1.411836 22 6 0 2.413735 -1.176037 2.390435 23 6 0 -5.653383 -0.794683 -1.165153 24 6 0 3.971994 -0.574262 0.481016 25 6 0 -2.989382 3.607818 -0.294064 26 6 0 5.156450 -0.667383 1.223885 27 6 0 4.031423 -0.129704 -0.845994 28 6 0 6.373277 -0.316174 0.661442 29 6 0 5.243931 0.222504 -1.419582 30 6 0 6.418293 0.131059 -0.664579 31 6 0 7.678708 0.494317 -1.253994 32 1 0 -1.521198 -1.971801 1.054363 33 1 0 -0.339193 1.142133 1.125786 34 1 0 -1.713606 0.407264 1.991244 35 1 0 -0.121856 -2.073045 -1.666941 36 1 0 -1.771679 -2.650012 -1.342605 37 1 0 -0.383983 -3.456968 -0.587142 38 1 0 -1.023634 1.239202 -1.344024 39 1 0 -2.696369 0.033094 -2.559920 40 1 0 -5.980224 -1.242317 0.925518 41 1 0 -5.096643 -0.315181 -3.176431 42 1 0 -3.668929 1.986842 2.322279 43 1 0 3.092687 -1.145366 3.229625 44 1 0 -3.111370 4.364548 -1.055568 45 1 0 5.134161 -1.028279 2.246396 46 1 0 3.113966 -0.062287 -1.418605 47 1 0 7.288021 -0.391387 1.238403 48 1 0 5.287265 0.568786 -2.446090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737544 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974419 3.361752 6.046367 2.987779 0.000000 6 N 2.561299 5.339691 8.681908 3.078769 4.873366 7 N 5.886138 4.486429 6.302739 2.864857 1.348984 8 N 7.043159 4.501909 5.882069 4.817975 2.186550 9 N 9.345889 12.843899 15.736224 9.503456 11.244835 10 C 3.802859 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569221 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144655 6.366082 2.813233 5.007729 15 C 1.744948 4.161216 7.819481 2.982477 4.307446 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258010 9.941582 4.324646 5.692299 19 C 6.533476 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595017 21 C 5.818029 3.383969 5.776541 4.225489 1.341662 22 C 1.715563 6.008405 10.127334 5.048611 5.829431 23 C 7.477914 3.588525 1.340086 4.991887 4.853456 24 C 3.981455 7.638873 11.095956 5.128578 6.695249 25 C 7.008541 4.995659 6.174799 4.080491 2.086557 26 C 4.699586 8.729601 12.400804 6.498555 7.838505 27 C 4.972448 8.053795 11.023853 4.849823 6.784450 28 C 6.074762 10.004240 13.502429 7.427781 8.882049 29 C 6.290033 9.418453 12.244374 6.031715 7.964083 30 C 6.756559 10.312384 13.430526 7.226256 8.936874 31 C 8.190391 11.711206 14.695768 8.465027 10.198246 32 H 2.790079 2.390679 6.065817 3.303992 4.042681 33 H 3.268001 3.868237 7.411025 2.535628 2.078918 34 H 3.213950 2.281992 6.430300 3.349803 2.061125 35 H 4.399199 4.973714 6.907293 2.506104 5.190311 36 H 4.819697 3.961434 5.432219 3.116249 5.134222 37 H 3.893076 4.681888 7.064351 3.834960 5.915762 38 H 5.159819 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950551 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674331 2.965052 5.834139 4.872587 2.128720 43 H 2.451874 6.814861 11.087158 6.080699 6.626976 44 H 7.964948 5.994904 6.593048 4.683885 3.127289 45 H 4.425599 8.703543 12.638373 6.989420 8.069828 46 H 4.903148 7.428992 10.097015 3.919952 6.111197 47 H 6.776312 10.866642 14.499148 8.468293 9.795892 48 H 7.116028 9.895842 12.363539 6.198578 8.278500 6 7 8 9 10 6 N 0.000000 7 N 5.223204 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614296 10.952185 13.042248 0.000000 10 C 3.211705 2.970009 4.411938 10.371289 0.000000 11 C 2.487818 4.469242 5.834307 10.045478 1.555651 12 C 3.587117 2.427380 3.601532 10.452253 1.547717 13 C 4.647114 3.294490 4.151131 11.795441 1.531810 14 C 2.991779 5.402365 6.896307 10.060883 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513732 4.081593 4.241379 12.908623 2.561756 17 C 5.450166 3.621611 4.528102 12.159089 2.551089 18 C 1.380554 6.096121 7.849053 6.862727 4.403861 19 C 6.839336 4.972240 4.701319 14.199099 3.854723 20 C 6.787394 4.590341 4.962814 13.509894 3.842218 21 C 6.098008 2.198852 1.322498 12.508959 3.526194 22 C 2.315602 6.491698 7.944694 7.762482 4.759487 23 C 7.360846 5.159135 5.023240 14.444962 4.320940 24 C 2.460231 6.870947 8.786199 5.387842 5.524904 25 C 6.530379 1.322040 1.355434 12.104116 4.072653 26 C 3.739463 8.069667 9.897540 4.831486 6.813954 27 C 2.841048 6.692175 8.788897 4.832756 5.585311 28 C 4.877472 8.960728 10.877344 3.508941 7.919126 29 C 4.225332 7.738547 9.875823 3.509230 6.886056 30 C 5.070406 8.811851 10.866642 2.596025 7.949318 31 C 6.474459 9.970752 12.051246 1.157967 9.279317 32 H 3.328553 4.934365 5.913739 10.940665 2.140959 33 H 3.029904 2.720542 4.205145 9.479768 2.159223 34 H 3.991335 3.302339 3.914612 11.058580 2.200556 35 H 2.749359 5.335502 7.093311 9.268035 2.809228 36 H 4.031439 5.490576 6.787800 11.022008 2.768252 37 H 3.215798 6.408758 7.849080 10.085464 3.494241 38 H 3.796405 2.055595 4.153758 9.735439 1.936663 39 H 5.212443 3.579650 4.910907 11.445208 2.724058 40 H 7.582248 5.775341 5.182108 15.049413 4.715371 41 H 7.523893 5.205754 5.608551 13.909859 4.717778 42 H 6.396924 3.226252 2.154750 13.064569 3.916322 43 H 3.358377 7.322044 8.671756 7.725763 5.769964 44 H 7.264270 2.101882 2.150719 12.353633 4.910879 45 H 4.092152 8.462362 10.132191 5.636001 7.099754 46 H 2.468011 5.925722 8.084766 5.652461 4.800872 47 H 5.842482 9.918398 11.772795 3.488052 8.900791 48 H 4.860694 7.885676 10.086119 3.488010 7.219962 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845132 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888084 18 C 3.670709 4.420316 5.879356 4.269422 2.216284 19 C 4.441564 4.372761 2.449539 4.858505 5.828229 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431146 6.003463 5.391945 22 C 3.914168 4.502753 6.160767 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164621 6.511820 24 C 4.939293 5.566484 7.018201 5.311193 3.584966 25 C 5.598210 3.473441 4.010616 6.515593 6.179347 26 C 6.158884 6.712947 8.315889 6.568129 4.720249 27 C 5.223233 5.816038 7.022130 5.362538 4.126426 28 C 7.353564 7.851419 9.420747 7.641875 5.971156 29 C 6.586501 7.097313 8.296127 6.629294 5.512091 30 C 7.536132 8.018049 9.411329 7.667402 6.300801 31 C 8.920029 9.355712 10.719817 8.979340 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721355 1.089914 2.897964 4.203898 3.029676 35 H 2.159930 4.169748 3.512967 1.090458 2.735952 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722883 38 H 3.227089 2.448620 2.687789 3.764320 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426037 5.651294 6.478715 41 H 5.602443 5.736751 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751506 6.230571 5.525938 43 H 4.949067 5.360532 7.157290 5.826009 3.494441 44 H 6.457823 4.456508 4.797956 7.242704 7.037474 45 H 6.334213 6.884771 8.582910 6.862426 4.839418 46 H 4.577731 5.205531 6.170070 4.620222 3.725587 47 H 8.291222 8.760370 10.408990 8.610898 6.866589 48 H 7.057969 7.533650 8.547082 6.969741 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767393 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400273 4.187308 6.864861 4.128041 4.807183 22 C 6.649515 7.246370 1.368321 8.004904 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745532 1.475053 9.256212 9.116747 25 C 4.532538 4.156458 7.381289 5.129663 4.788946 26 C 9.123755 9.106423 2.508174 10.485428 10.473452 27 C 8.096022 7.515077 2.483990 9.392789 8.887788 28 C 10.319319 10.100454 3.778963 11.672532 11.479006 29 C 9.419313 8.686434 3.763418 10.697802 10.046576 30 C 10.451201 9.912553 4.266726 11.768524 11.285611 31 C 11.805132 11.138222 5.704768 13.107072 12.500011 32 H 2.765452 3.843347 4.315226 3.984444 4.807861 33 H 4.122917 4.471169 3.654313 5.449174 5.722864 34 H 2.942333 4.211024 4.673913 4.230574 5.211022 35 H 4.556168 3.776749 4.068852 5.573202 4.937104 36 H 3.387601 2.956000 5.334732 4.162762 3.802220 37 H 4.577961 4.587845 4.291167 5.535417 5.539267 38 H 3.963752 2.855142 4.915689 5.014317 4.169085 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333102 4.694759 7.089089 3.995688 5.206069 43 H 7.564733 8.281334 2.213396 8.911504 9.543472 44 H 5.406871 4.676016 8.122755 5.876324 5.191865 45 H 9.247613 9.498334 2.735499 10.612421 10.840045 46 H 7.326551 6.549348 2.672384 8.578560 7.911231 47 H 11.255778 11.134142 4.655524 12.617843 12.511319 48 H 9.758303 8.770107 4.633547 10.981260 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757425 8.824174 0.000000 24 C 7.927863 2.536963 9.767617 0.000000 25 C 2.091005 7.699707 5.218976 8.157898 0.000000 26 C 9.012366 3.023583 11.071414 1.401236 9.323953 27 C 8.091256 3.766457 9.712854 1.400757 7.972791 28 C 10.087394 4.405309 12.173988 2.421842 10.196572 29 C 9.271142 4.947944 10.947642 2.421762 8.972992 30 C 10.203534 5.203661 12.117464 2.791817 10.036408 31 C 11.465265 6.617543 13.394554 4.229876 11.154528 32 H 4.770393 4.231079 4.835992 5.697104 5.925029 33 H 3.246457 3.814690 6.102482 4.684877 3.888326 34 H 2.643255 4.438597 5.189351 5.964079 4.134464 35 H 6.320718 4.867868 5.699456 4.860008 6.509970 36 H 5.985846 5.798783 4.305968 6.373705 6.460857 37 H 6.875735 4.679299 5.931984 5.331556 7.535595 38 H 3.771416 5.620949 5.059966 5.619228 3.252218 39 H 4.683143 7.216729 3.372613 7.354131 4.242478 40 H 4.579180 8.521087 2.162894 9.984514 5.827206 41 H 5.644796 9.388123 2.141289 9.781831 5.304574 42 H 1.081180 6.856183 4.882328 8.266390 3.151920 43 H 7.552461 1.079888 9.794428 2.941801 8.485324 44 H 3.135258 8.549843 5.752522 8.770803 1.080467 45 H 9.158611 2.728240 11.316552 2.161788 9.692228 46 H 7.444921 4.029832 8.801537 2.146367 7.210071 47 H 10.962623 5.069666 13.168891 3.406335 11.134052 48 H 9.599359 5.890123 11.099442 3.406529 9.075782 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805970 6.151119 8.075779 7.530096 8.391203 33 H 5.786715 4.960622 6.884731 6.204505 7.063377 34 H 6.995812 6.429900 8.227357 7.750819 8.559057 35 H 6.180071 4.658353 7.120022 5.841438 6.973976 36 H 7.649618 6.346224 8.706509 7.581297 8.675812 37 H 6.462043 5.534754 7.555403 6.775315 7.690961 38 H 6.958640 5.260754 7.820191 6.349942 7.554595 39 H 8.744977 6.944583 9.631077 8.024002 9.310154 40 H 11.155496 10.227866 12.390983 11.559708 12.575285 41 H 11.163008 9.422681 12.094971 10.502528 11.794162 42 H 9.281094 8.591457 10.435907 9.826163 10.682569 43 H 2.917290 4.303890 4.247987 5.302268 5.277664 44 H 9.943495 8.441665 10.715214 9.332743 10.435027 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150659 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388668 3.331489 0.000000 34 H 9.937541 2.564121 1.782712 0.000000 35 H 8.222570 3.061683 4.264262 4.697651 0.000000 36 H 9.960144 2.503631 4.746086 4.523810 1.777639 37 H 9.003573 2.488677 4.907938 4.832003 1.774801 38 H 8.734628 4.038609 2.564731 3.506023 3.447965 39 H 10.467110 4.296938 4.513389 4.671073 3.444032 40 H 13.940323 4.520140 6.127556 4.696905 6.459987 41 H 12.944521 5.781680 6.577702 6.218660 5.487910 42 H 11.991089 4.678805 3.637619 2.535338 6.706586 43 H 6.619893 5.167465 4.629967 5.200452 5.930450 44 H 11.464897 6.865113 4.777785 5.186223 7.124155 45 H 4.587564 6.826783 5.993668 7.001271 6.635620 46 H 4.601497 5.589861 4.455206 5.928996 3.817769 47 H 2.673790 8.951755 7.780666 9.068291 8.134819 48 H 2.673133 8.066158 6.689099 8.290248 6.070002 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799586 0.000000 39 H 3.088035 4.628122 2.393980 0.000000 40 H 4.983758 6.205701 5.989703 4.955669 0.000000 41 H 4.457548 6.227713 4.728977 2.502538 4.297242 42 H 6.207362 6.992186 4.582393 5.347792 4.209572 43 H 6.843340 5.656717 6.599131 8.271685 9.361412 44 H 7.147112 8.296636 3.769568 4.603998 6.602421 45 H 7.949941 6.661635 7.480042 9.249021 11.194645 46 H 5.529161 4.944778 4.338107 5.922135 9.465288 47 H 9.687165 8.461091 8.855019 10.690907 13.299185 48 H 7.836263 7.198988 6.441386 8.002395 11.899754 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430335 7.506894 0.000000 44 H 5.508106 4.168238 9.338756 0.000000 45 H 11.601073 9.305434 2.268935 10.391070 0.000000 46 H 8.400476 8.012540 4.772794 7.647449 4.294946 47 H 13.148250 11.264347 4.704708 11.663129 2.461868 48 H 10.447025 10.245078 6.322043 9.320860 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617849 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876194735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000602 -0.000003157 -0.000001933 2 9 0.000000421 -0.000002442 -0.000000228 3 9 -0.000000152 0.000001279 0.000000244 4 8 -0.000000297 0.000001414 0.000000651 5 7 -0.000000103 -0.000001091 0.000002886 6 7 -0.000000129 -0.000000256 -0.000001413 7 7 -0.000000234 0.000000299 0.000003720 8 7 -0.000000096 -0.000001278 0.000005165 9 7 -0.000000439 0.000002756 -0.000000560 10 6 0.000000081 0.000000008 0.000000124 11 6 0.000000164 -0.000000370 -0.000001589 12 6 0.000000207 -0.000001469 0.000001410 13 6 0.000000013 0.000000398 0.000000190 14 6 0.000000029 0.000001014 -0.000002807 15 6 0.000000448 -0.000001063 -0.000001776 16 6 0.000000106 -0.000000887 -0.000000072 17 6 -0.000000414 0.000001927 0.000000362 18 6 0.000000227 -0.000001076 -0.000001602 19 6 0.000000001 -0.000000626 -0.000000133 20 6 -0.000000355 0.000002250 0.000000525 21 6 -0.000000021 -0.000001942 0.000003838 22 6 0.000000537 -0.000002854 -0.000001653 23 6 -0.000000180 0.000000975 0.000000198 24 6 0.000000216 -0.000000309 -0.000001332 25 6 -0.000000247 -0.000000011 0.000005121 26 6 0.000000339 -0.000001119 -0.000001656 27 6 -0.000000154 0.000001338 -0.000000930 28 6 0.000000114 -0.000000302 -0.000001571 29 6 -0.000000148 0.000002080 -0.000000566 30 6 -0.000000086 0.000001322 -0.000001015 31 6 -0.000000383 0.000002043 -0.000000709 32 1 0.000000326 -0.000001434 -0.000001996 33 1 0.000000114 -0.000001415 0.000001579 34 1 0.000000323 -0.000002601 0.000000950 35 1 -0.000000175 0.000002006 -0.000002385 36 1 -0.000000058 0.000001476 -0.000002796 37 1 0.000000149 0.000000679 -0.000004056 38 1 -0.000000367 0.000001538 0.000001831 39 1 -0.000000488 0.000002915 0.000000684 40 1 0.000000283 -0.000001612 -0.000000261 41 1 -0.000000579 0.000003482 0.000000719 42 1 0.000000278 -0.000003155 0.000003231 43 1 0.000000726 -0.000003735 -0.000001849 44 1 -0.000000535 0.000001029 0.000006057 45 1 0.000000492 -0.000002337 -0.000002108 46 1 -0.000000284 0.000001923 -0.000000561 47 1 0.000000254 -0.000000958 -0.000001737 48 1 -0.000000526 0.000003347 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000050 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 62 DE= 3.00D-11 DEPred=-7.05D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00116 0.00276 0.00401 0.00500 0.00554 Eigenvalues --- 0.00885 0.00935 0.01279 0.01479 0.01513 Eigenvalues --- 0.01590 0.01835 0.01938 0.02094 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02200 Eigenvalues --- 0.02202 0.02207 0.02214 0.02237 0.02243 Eigenvalues --- 0.02272 0.02277 0.02285 0.02334 0.02466 Eigenvalues --- 0.02484 0.02515 0.02622 0.02807 0.04058 Eigenvalues --- 0.04877 0.05170 0.05282 0.05641 0.05653 Eigenvalues --- 0.05719 0.05838 0.06762 0.06924 0.07098 Eigenvalues --- 0.07823 0.08429 0.08490 0.09235 0.12548 Eigenvalues --- 0.14382 0.14965 0.15846 0.15931 0.15975 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16008 Eigenvalues --- 0.16018 0.16066 0.16115 0.16284 0.17287 Eigenvalues --- 0.17460 0.19675 0.20432 0.21054 0.22027 Eigenvalues --- 0.22494 0.22735 0.23406 0.23936 0.24085 Eigenvalues --- 0.24346 0.24484 0.24900 0.24997 0.25075 Eigenvalues --- 0.25369 0.25517 0.25982 0.27024 0.27616 Eigenvalues --- 0.28417 0.29298 0.29733 0.30692 0.31498 Eigenvalues --- 0.32712 0.33707 0.33887 0.34104 0.34534 Eigenvalues --- 0.34564 0.34617 0.34652 0.35009 0.35132 Eigenvalues --- 0.35463 0.35483 0.35533 0.35577 0.35633 Eigenvalues --- 0.35678 0.35753 0.35940 0.36081 0.36343 Eigenvalues --- 0.37148 0.39716 0.40617 0.42130 0.42461 Eigenvalues --- 0.43065 0.43416 0.44493 0.45922 0.46176 Eigenvalues --- 0.46725 0.46852 0.47311 0.47526 0.47696 Eigenvalues --- 0.48045 0.49092 0.49618 0.50720 0.52545 Eigenvalues --- 0.53075 0.53312 0.54893 0.56836 0.60745 Eigenvalues --- 0.63751 0.66523 1.29324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-5.07248886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25208 0.74792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 -0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 0.00000 1.91883 A33 1.90331 0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.876333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554417 2.612622 2 9 0 -3.554101 -0.918734 1.742614 3 9 0 -6.940549 -0.985281 -1.485631 4 8 0 -0.784114 0.303292 -1.225337 5 7 0 -2.199457 2.004272 0.782224 6 7 0 1.568147 -1.038739 0.239121 7 7 0 -1.991276 2.741558 -0.328104 8 7 0 -3.824340 3.467295 0.764393 9 7 0 8.693687 0.786827 -1.728486 10 6 0 -1.506138 -0.181092 -0.119026 11 6 0 -0.868132 -1.540065 0.288638 12 6 0 -1.384152 0.833184 1.043640 13 6 0 -2.976525 -0.398004 -0.489638 14 6 0 -0.782427 -2.491887 -0.907135 15 6 0 0.497501 -1.352356 0.898683 16 6 0 -3.934369 -0.761361 0.455059 17 6 0 -3.421659 -0.240923 -1.802847 18 6 0 2.667397 -0.934176 1.067761 19 6 0 -5.270292 -0.964677 0.156703 20 6 0 -4.753946 -0.436114 -2.156021 21 6 0 -3.301355 2.439535 1.411847 22 6 0 2.413735 -1.176039 2.390433 23 6 0 -5.653382 -0.794680 -1.165158 24 6 0 3.971994 -0.574263 0.481015 25 6 0 -2.989384 3.607820 -0.294050 26 6 0 5.156447 -0.667353 1.223894 27 6 0 4.031427 -0.129736 -0.846006 28 6 0 6.373273 -0.316146 0.661450 29 6 0 5.243936 0.222471 -1.419594 30 6 0 6.418293 0.131056 -0.664582 31 6 0 7.678709 0.494312 -1.253997 32 1 0 -1.521198 -1.971803 1.054359 33 1 0 -0.339194 1.142131 1.125792 34 1 0 -1.713608 0.407258 1.991247 35 1 0 -0.121856 -2.073040 -1.666946 36 1 0 -1.771679 -2.650008 -1.342611 37 1 0 -0.383982 -3.456965 -0.587150 38 1 0 -1.023635 1.239207 -1.344019 39 1 0 -2.696368 0.033102 -2.559920 40 1 0 -5.980225 -1.242321 0.925512 41 1 0 -5.096641 -0.315171 -3.176434 42 1 0 -3.668928 1.986837 2.322289 43 1 0 3.092686 -1.145371 3.229624 44 1 0 -3.111372 4.364553 -1.055551 45 1 0 5.134155 -1.028222 2.246414 46 1 0 3.113973 -0.062342 -1.418624 47 1 0 7.288015 -0.391334 1.238420 48 1 0 5.287273 0.568728 -2.446110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533278 4.239683 6.295226 0.000000 5 N 4.974417 3.361752 6.046367 2.987780 0.000000 6 N 2.561299 5.339692 8.681908 3.078769 4.873368 7 N 5.886136 4.486428 6.302738 2.864857 1.348984 8 N 7.043156 4.501910 5.882074 4.817977 2.186549 9 N 9.345890 12.843901 15.736223 9.503457 11.244840 10 C 3.802858 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569218 2.875145 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953726 4.144654 6.366081 2.813234 5.007730 15 C 1.744948 4.161217 7.819481 2.982477 4.307446 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218366 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258011 9.941582 4.324645 5.692299 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595017 21 C 5.818026 3.383971 5.776546 4.225490 1.341662 22 C 1.715563 6.008406 10.127334 5.048609 5.829429 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638875 11.095956 5.128578 6.695250 25 C 7.008538 4.995659 6.174800 4.080492 2.086557 26 C 4.699586 8.729599 12.400803 6.498550 7.838493 27 C 4.972450 8.053801 11.023853 4.849829 6.784470 28 C 6.074762 10.004238 13.502428 7.427777 8.882039 29 C 6.290034 9.418459 12.244374 6.031721 7.964101 30 C 6.756560 10.312386 13.430525 7.226257 8.936879 31 C 8.190392 11.711208 14.695766 8.465027 10.198251 32 H 2.790079 2.390679 6.065818 3.303992 4.042680 33 H 3.267998 3.868237 7.411025 2.535628 2.078918 34 H 3.213948 2.281992 6.430300 3.349803 2.061125 35 H 4.399200 4.973714 6.907291 2.506104 5.190311 36 H 4.819697 3.961433 5.432218 3.116251 5.134222 37 H 3.893077 4.681887 7.064351 3.834961 5.915762 38 H 5.159818 4.537320 6.322837 0.973340 2.547311 39 H 6.417863 4.489265 4.494917 2.347515 3.911823 40 H 6.950552 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674327 2.965056 5.834145 4.872589 2.128720 43 H 2.451874 6.814862 11.087158 6.080698 6.626975 44 H 7.964945 5.994903 6.593049 4.683887 3.127289 45 H 4.425599 8.703539 12.638373 6.989413 8.069803 46 H 4.903150 7.429001 10.097016 3.919966 6.111233 47 H 6.776311 10.866639 14.499147 8.468286 9.795874 48 H 7.116029 9.895850 12.363539 6.198587 8.278529 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046926 2.253966 0.000000 9 N 7.614296 10.952191 13.042253 0.000000 10 C 3.211706 2.970009 4.411939 10.371290 0.000000 11 C 2.487818 4.469242 5.834309 10.045477 1.555651 12 C 3.587118 2.427380 3.601532 10.452257 1.547717 13 C 4.647114 3.294489 4.151135 11.795441 1.531810 14 C 2.991779 5.402365 6.896310 10.060881 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513733 4.081592 4.241382 12.908624 2.561756 17 C 5.450166 3.621610 4.528107 12.159088 2.551089 18 C 1.380554 6.096121 7.849052 6.862727 4.403861 19 C 6.839337 4.972239 4.701323 14.199100 3.854723 20 C 6.787394 4.590340 4.962820 13.509893 3.842218 21 C 6.098009 2.198852 1.322498 12.508963 3.526196 22 C 2.315602 6.491697 7.944691 7.762483 4.759486 23 C 7.360846 5.159134 5.023245 14.444962 4.320940 24 C 2.460231 6.870949 8.786200 5.387842 5.524904 25 C 6.530381 1.322040 1.355434 12.104121 4.072653 26 C 3.739465 8.069654 9.897524 4.831486 6.813950 27 C 2.841045 6.692197 8.788918 4.832756 5.585317 28 C 4.877473 8.960717 10.877331 3.508941 7.919122 29 C 4.225330 7.738569 9.875844 3.509230 6.886061 30 C 5.070406 8.811856 10.866646 2.596025 7.949319 31 C 6.474459 9.970757 12.051251 1.157967 9.279318 32 H 3.328553 4.934364 5.913740 10.940664 2.140959 33 H 3.029906 2.720543 4.205144 9.479773 2.159223 34 H 3.991336 3.302339 3.914612 11.058584 2.200556 35 H 2.749359 5.335502 7.093314 9.268032 2.809228 36 H 4.031439 5.490576 6.787803 11.022006 2.768252 37 H 3.215797 6.408758 7.849083 10.085460 3.494241 38 H 3.796407 2.055595 4.153760 9.735441 1.936663 39 H 5.212443 3.579649 4.910912 11.445206 2.724058 40 H 7.582248 5.775340 5.182111 15.049413 4.715371 41 H 7.523892 5.205753 5.608557 13.909856 4.717778 42 H 6.396925 3.226252 2.154750 13.064572 3.916324 43 H 3.358377 7.322043 8.671753 7.725766 5.769963 44 H 7.264272 2.101882 2.150719 12.353639 4.910880 45 H 4.092157 8.462337 10.132161 5.636001 7.099748 46 H 2.468006 5.925763 8.084806 5.652461 4.800884 47 H 5.842484 9.918379 11.772771 3.488052 8.900785 48 H 4.860691 7.885710 10.086154 3.488010 7.219971 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420316 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858504 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797852 2.528162 3.431150 6.003465 5.391945 22 C 3.914168 4.502751 6.160767 4.777119 2.434822 23 C 5.056455 5.074944 2.789130 5.164620 6.511820 24 C 4.939293 5.566485 7.018202 5.311192 3.584966 25 C 5.598211 3.473441 4.010617 6.515594 6.179347 26 C 6.158886 6.712938 8.315886 6.568137 4.720251 27 C 5.223230 5.816053 7.022133 5.362526 4.126424 28 C 7.353565 7.851412 9.420745 7.641882 5.971157 29 C 6.586499 7.097327 8.296131 6.629284 5.512090 30 C 7.536131 8.018052 9.411329 7.667401 6.300801 31 C 8.920029 9.355716 10.719817 8.979338 7.721008 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721354 1.089914 2.897964 4.203898 3.029676 35 H 2.159930 4.169748 3.512966 1.090458 2.735952 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426037 5.651293 6.478715 41 H 5.602443 5.736751 3.423540 5.338562 6.998339 42 H 4.941582 2.861129 3.751510 6.230573 5.525938 43 H 4.949067 5.360530 7.157289 5.826009 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334218 6.884753 8.582906 6.862443 4.839422 46 H 4.577726 5.205559 6.170077 4.620200 3.725584 47 H 8.291224 8.760357 10.408986 8.610909 6.866591 48 H 7.057965 7.533671 8.547087 6.969724 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400277 4.187312 6.864861 4.128045 4.807188 22 C 6.649515 7.246369 1.368321 8.004904 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475053 9.256212 9.116747 25 C 4.532539 4.156460 7.381289 5.129664 4.788948 26 C 9.123753 9.106421 2.508174 10.485427 10.473451 27 C 8.096025 7.515078 2.483990 9.392792 8.887788 28 C 10.319317 10.100451 3.778964 11.672531 11.479004 29 C 9.419317 8.686435 3.763418 10.697805 10.046576 30 C 10.451202 9.912552 4.266726 11.768525 11.285610 31 C 11.805133 11.138221 5.704768 13.107072 12.500009 32 H 2.765452 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471169 3.654314 5.449174 5.722865 34 H 2.942333 4.211024 4.673914 4.230574 5.211023 35 H 4.556168 3.776748 4.068853 5.573200 4.937102 36 H 3.387600 2.956001 5.334732 4.162761 3.802220 37 H 4.577961 4.587845 4.291167 5.535417 5.539267 38 H 3.963751 2.855140 4.915689 5.014316 4.169084 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333107 4.694764 7.089088 3.995694 5.206075 43 H 7.564733 8.281334 2.213397 8.911504 9.543471 44 H 5.406871 4.676018 8.122755 5.876324 5.191867 45 H 9.247610 9.498331 2.735500 10.612419 10.840044 46 H 7.326557 6.549352 2.672384 8.578565 7.911233 47 H 11.255775 11.134138 4.655524 12.617841 12.511316 48 H 9.758309 8.770109 4.633547 10.981263 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757429 8.824174 0.000000 24 C 7.927864 2.536964 9.767617 0.000000 25 C 2.091005 7.699704 5.218978 8.157900 0.000000 26 C 9.012352 3.023581 11.071413 1.401236 9.323938 27 C 8.091275 3.766459 9.712855 1.400757 7.972814 28 C 10.087383 4.405308 12.173986 2.421843 10.196560 29 C 9.271160 4.947947 10.947643 2.421762 8.973014 30 C 10.203538 5.203662 12.117463 2.791817 10.036412 31 C 11.465269 6.617544 13.394553 4.229876 11.154534 32 H 4.770394 4.231079 4.835993 5.697104 5.925029 33 H 3.246456 3.814688 6.102482 4.684879 3.888326 34 H 2.643254 4.438596 5.189352 5.964080 4.134463 35 H 6.320720 4.867869 5.699455 4.860008 6.509972 36 H 5.985849 5.798783 4.305967 6.373705 6.460859 37 H 6.875737 4.679300 5.931984 5.331555 7.535597 38 H 3.771417 5.620948 5.059965 5.619229 3.252220 39 H 4.683146 7.216728 3.372613 7.354130 4.242480 40 H 4.579184 8.521088 2.162894 9.984515 5.827206 41 H 5.644801 9.388122 2.141289 9.781830 5.304577 42 H 1.081180 6.856180 4.882335 8.266391 3.151920 43 H 7.552458 1.079888 9.794428 2.941802 8.485322 44 H 3.135258 8.549840 5.752522 8.770805 1.080467 45 H 9.158584 2.728237 11.316551 2.161788 9.692199 46 H 7.444957 4.029835 8.801539 2.146367 7.210112 47 H 10.962602 5.069665 13.168889 3.406335 11.134030 48 H 9.599389 5.890126 11.099444 3.406529 9.075819 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805973 6.151117 8.075781 7.530093 8.391203 33 H 5.786703 4.960641 6.884722 6.204523 7.063381 34 H 6.995803 6.429914 8.227351 7.750832 8.559061 35 H 6.180079 4.658340 7.120028 5.841427 6.973974 36 H 7.649627 6.346214 8.706516 7.581287 8.675810 37 H 6.462056 5.534736 7.555412 6.775299 7.690959 38 H 6.958632 5.260767 7.820184 6.349954 7.554597 39 H 8.744974 6.944583 9.631074 8.024003 9.310153 40 H 11.155495 10.227868 12.390982 11.559711 12.575286 41 H 11.163006 9.422680 12.094969 10.502527 11.794160 42 H 9.281079 8.591475 10.435895 9.826180 10.682572 43 H 2.917287 4.303895 4.247986 5.302273 5.277667 44 H 9.943479 8.441689 10.715201 9.332767 10.435031 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388673 3.331489 0.000000 34 H 9.937545 2.564120 1.782712 0.000000 35 H 8.222568 3.061683 4.264263 4.697650 0.000000 36 H 9.960142 2.503631 4.746087 4.523809 1.777639 37 H 9.003569 2.488677 4.907938 4.832002 1.774801 38 H 8.734630 4.038609 2.564731 3.506023 3.447965 39 H 10.467108 4.296938 4.513389 4.671073 3.444031 40 H 13.940323 4.520140 6.127556 4.696905 6.459986 41 H 12.944519 5.781680 6.577702 6.218660 5.487909 42 H 11.991093 4.678806 3.637617 2.535338 6.706588 43 H 6.619896 5.167465 4.629965 5.200451 5.930451 44 H 11.464903 6.865113 4.777785 5.186223 7.124157 45 H 4.587564 6.826789 5.993645 7.001254 6.635636 46 H 4.601497 5.589856 4.455241 5.929020 3.817743 47 H 2.673790 8.951758 7.780650 9.068280 8.134830 48 H 2.673132 8.066154 6.689126 8.290267 6.069984 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799587 0.000000 39 H 3.088036 4.628122 2.393979 0.000000 40 H 4.983756 6.205701 5.989702 4.955669 0.000000 41 H 4.457548 6.227713 4.728975 2.502538 4.297242 42 H 6.207365 6.992188 4.582395 5.347796 4.209578 43 H 6.843341 5.656718 6.599130 8.271684 9.361412 44 H 7.147114 8.296638 3.769569 4.604000 6.602421 45 H 7.949957 6.661660 7.480028 9.249018 11.194644 46 H 5.529140 4.944746 4.338133 5.922139 9.465292 47 H 9.687176 8.461107 8.855009 10.690904 13.299183 48 H 7.836247 7.198963 6.441405 8.002397 11.899757 41 42 43 44 45 41 H 0.000000 42 H 6.129728 0.000000 43 H 10.430335 7.506891 0.000000 44 H 5.508108 4.168238 9.338754 0.000000 45 H 11.601073 9.305407 2.268925 10.391040 0.000000 46 H 8.400476 8.012572 4.772800 7.647493 4.294946 47 H 13.148248 11.264327 4.704705 11.663105 2.461867 48 H 10.447024 10.245106 6.322049 9.320900 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874568448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000626 -0.000003140 -0.000001937 2 9 0.000000381 -0.000002418 -0.000000352 3 9 -0.000000229 0.000001266 0.000000221 4 8 -0.000000269 0.000001415 0.000000625 5 7 -0.000000030 -0.000001123 0.000002965 6 7 0.000000200 -0.000000182 -0.000001498 7 7 -0.000000243 0.000000153 0.000003927 8 7 -0.000000155 -0.000001230 0.000005058 9 7 -0.000000330 0.000002778 -0.000000614 10 6 -0.000000041 -0.000000011 0.000000206 11 6 0.000000125 -0.000000400 -0.000001645 12 6 0.000000108 -0.000001346 0.000001411 13 6 -0.000000122 0.000000336 0.000000202 14 6 0.000000008 0.000001012 -0.000002796 15 6 0.000000188 -0.000001134 -0.000001588 16 6 0.000000193 -0.000000869 -0.000000098 17 6 -0.000000285 0.000001925 0.000000522 18 6 0.000000325 -0.000001116 -0.000001441 19 6 0.000000126 -0.000000615 -0.000000048 20 6 -0.000000369 0.000002262 0.000000453 21 6 0.000000190 -0.000002062 0.000003705 22 6 0.000000548 -0.000002791 -0.000001851 23 6 -0.000000181 0.000000967 0.000000245 24 6 0.000000083 -0.000000316 -0.000001364 25 6 -0.000000375 0.000000148 0.000005111 26 6 0.000000291 -0.000001155 -0.000001702 27 6 -0.000000131 0.000001353 -0.000000824 28 6 0.000000185 -0.000000320 -0.000001648 29 6 -0.000000167 0.000002131 -0.000000533 30 6 -0.000000002 0.000001325 -0.000001009 31 6 -0.000000600 0.000001999 -0.000000604 32 1 0.000000354 -0.000001430 -0.000002015 33 1 0.000000121 -0.000001427 0.000001574 34 1 0.000000355 -0.000002593 0.000000920 35 1 -0.000000155 0.000002017 -0.000002411 36 1 -0.000000048 0.000001485 -0.000002789 37 1 0.000000156 0.000000669 -0.000004050 38 1 -0.000000343 0.000001548 0.000001818 39 1 -0.000000500 0.000002905 0.000000658 40 1 0.000000264 -0.000001612 -0.000000270 41 1 -0.000000593 0.000003480 0.000000690 42 1 0.000000270 -0.000003144 0.000003242 43 1 0.000000688 -0.000003735 -0.000001894 44 1 -0.000000538 0.000001038 0.000006042 45 1 0.000000503 -0.000002405 -0.000002122 46 1 -0.000000281 0.000001979 -0.000000554 47 1 0.000000236 -0.000001013 -0.000001764 48 1 -0.000000536 0.000003396 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000046 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 63 DE= -3.91D-11 DEPred=-1.88D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00192 0.00247 0.00373 0.00501 0.00554 Eigenvalues --- 0.00902 0.00935 0.01260 0.01460 0.01512 Eigenvalues --- 0.01600 0.01836 0.01938 0.02094 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02199 Eigenvalues --- 0.02202 0.02207 0.02214 0.02237 0.02242 Eigenvalues --- 0.02273 0.02276 0.02284 0.02334 0.02464 Eigenvalues --- 0.02495 0.02520 0.02623 0.02806 0.04058 Eigenvalues --- 0.04877 0.05168 0.05279 0.05641 0.05649 Eigenvalues --- 0.05719 0.05848 0.06639 0.06865 0.07067 Eigenvalues --- 0.07792 0.08421 0.08491 0.09235 0.12554 Eigenvalues --- 0.14261 0.14842 0.15845 0.15930 0.15969 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16067 0.16112 0.16272 0.17283 Eigenvalues --- 0.17406 0.19491 0.20402 0.21102 0.22031 Eigenvalues --- 0.22499 0.22738 0.23406 0.23934 0.24080 Eigenvalues --- 0.24347 0.24437 0.24894 0.24997 0.25047 Eigenvalues --- 0.25365 0.25499 0.25983 0.26983 0.27610 Eigenvalues --- 0.28305 0.29301 0.29768 0.30682 0.31482 Eigenvalues --- 0.32692 0.33669 0.33879 0.34089 0.34526 Eigenvalues --- 0.34563 0.34613 0.34653 0.35006 0.35136 Eigenvalues --- 0.35466 0.35484 0.35527 0.35576 0.35628 Eigenvalues --- 0.35675 0.35745 0.35940 0.36082 0.36338 Eigenvalues --- 0.37126 0.39614 0.40583 0.42129 0.42435 Eigenvalues --- 0.42994 0.43345 0.44340 0.45933 0.46188 Eigenvalues --- 0.46718 0.46854 0.47309 0.47549 0.47697 Eigenvalues --- 0.48035 0.48947 0.49642 0.50686 0.52522 Eigenvalues --- 0.53068 0.53298 0.54879 0.56832 0.60613 Eigenvalues --- 0.63704 0.66440 1.29330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.31365481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54063 0.45937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53240 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 -0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 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3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 -0.00000 0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.368594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554415 2.612624 2 9 0 -3.554101 -0.918732 1.742616 3 9 0 -6.940549 -0.985284 -1.485629 4 8 0 -0.784114 0.303290 -1.225338 5 7 0 -2.199457 2.004273 0.782221 6 7 0 1.568147 -1.038738 0.239123 7 7 0 -1.991275 2.741558 -0.328108 8 7 0 -3.824340 3.467295 0.764386 9 7 0 8.693687 0.786828 -1.728485 10 6 0 -1.506138 -0.181092 -0.119026 11 6 0 -0.868132 -1.540065 0.288640 12 6 0 -1.384152 0.833185 1.043639 13 6 0 -2.976525 -0.398005 -0.489637 14 6 0 -0.782427 -2.491889 -0.907132 15 6 0 0.497501 -1.352355 0.898684 16 6 0 -3.934369 -0.761360 0.455060 17 6 0 -3.421659 -0.240926 -1.802846 18 6 0 2.667397 -0.934175 1.067762 19 6 0 -5.270292 -0.964677 0.156705 20 6 0 -4.753946 -0.436117 -2.156020 21 6 0 -3.301355 2.439536 1.411842 22 6 0 2.413735 -1.176038 2.390434 23 6 0 -5.653383 -0.794682 -1.165157 24 6 0 3.971994 -0.574262 0.481015 25 6 0 -2.989383 3.607820 -0.294056 26 6 0 5.156449 -0.667368 1.223889 27 6 0 4.031425 -0.129720 -0.846000 28 6 0 6.373275 -0.316160 0.661446 29 6 0 5.243934 0.222487 -1.419588 30 6 0 6.418293 0.131057 -0.664581 31 6 0 7.678708 0.494313 -1.253996 32 1 0 -1.521198 -1.971801 1.054361 33 1 0 -0.339194 1.142132 1.125790 34 1 0 -1.713608 0.407261 1.991246 35 1 0 -0.121856 -2.073042 -1.666943 36 1 0 -1.771679 -2.650010 -1.342607 37 1 0 -0.383982 -3.456966 -0.587146 38 1 0 -1.023635 1.239205 -1.344021 39 1 0 -2.696368 0.033098 -2.559920 40 1 0 -5.980225 -1.242320 0.925514 41 1 0 -5.096641 -0.315176 -3.176433 42 1 0 -3.668929 1.986840 2.322284 43 1 0 3.092687 -1.145370 3.229625 44 1 0 -3.111371 4.364551 -1.055559 45 1 0 5.134158 -1.028250 2.246405 46 1 0 3.113969 -0.062315 -1.418615 47 1 0 7.288018 -0.391360 1.238411 48 1 0 5.287269 0.568756 -2.446100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533279 4.239683 6.295226 0.000000 5 N 4.974419 3.361752 6.046367 2.987780 0.000000 6 N 2.561299 5.339692 8.681908 3.078769 4.873367 7 N 5.886137 4.486429 6.302739 2.864857 1.348984 8 N 7.043158 4.501910 5.882073 4.817976 2.186549 9 N 9.345889 12.843901 15.736222 9.503456 11.244838 10 C 3.802859 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569220 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144655 6.366081 2.813234 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258011 9.941582 4.324646 5.692300 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595017 21 C 5.818029 3.383970 5.776544 4.225490 1.341662 22 C 1.715563 6.008406 10.127334 5.048610 5.829431 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638875 11.095956 5.128578 6.695250 25 C 7.008540 4.995659 6.174801 4.080491 2.086557 26 C 4.699586 8.729601 12.400803 6.498552 7.838500 27 C 4.972449 8.053799 11.023853 4.849826 6.784461 28 C 6.074762 10.004240 13.502429 7.427779 8.882045 29 C 6.290033 9.418457 12.244374 6.031718 7.964093 30 C 6.756560 10.312385 13.430525 7.226257 8.936878 31 C 8.190391 11.711207 14.695766 8.465027 10.198249 32 H 2.790079 2.390679 6.065817 3.303992 4.042680 33 H 3.268000 3.868237 7.411025 2.535628 2.078918 34 H 3.213950 2.281992 6.430300 3.349803 2.061125 35 H 4.399199 4.973714 6.907291 2.506104 5.190310 36 H 4.819697 3.961434 5.432218 3.116251 5.134222 37 H 3.893076 4.681888 7.064351 3.834960 5.915762 38 H 5.159819 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950552 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674330 2.965054 5.834142 4.872588 2.128720 43 H 2.451874 6.814863 11.087158 6.080699 6.626977 44 H 7.964947 5.994904 6.593050 4.683886 3.127289 45 H 4.425599 8.703542 12.638373 6.989417 8.069816 46 H 4.903149 7.428997 10.097015 3.919959 6.111216 47 H 6.776312 10.866641 14.499147 8.468289 9.795884 48 H 7.116029 9.895847 12.363538 6.198582 8.278516 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046925 2.253966 0.000000 9 N 7.614296 10.952189 13.042251 0.000000 10 C 3.211706 2.970009 4.411939 10.371290 0.000000 11 C 2.487818 4.469242 5.834308 10.045477 1.555651 12 C 3.587118 2.427380 3.601532 10.452256 1.547717 13 C 4.647114 3.294490 4.151134 11.795440 1.531810 14 C 2.991779 5.402365 6.896309 10.060881 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513732 4.081593 4.241381 12.908623 2.561756 17 C 5.450166 3.621611 4.528105 12.159088 2.551089 18 C 1.380554 6.096121 7.849053 6.862727 4.403862 19 C 6.839336 4.972240 4.701322 14.199099 3.854723 20 C 6.787394 4.590341 4.962818 13.509893 3.842218 21 C 6.098009 2.198852 1.322498 12.508962 3.526195 22 C 2.315602 6.491698 7.944694 7.762482 4.759487 23 C 7.360846 5.159135 5.023244 14.444961 4.320940 24 C 2.460231 6.870948 8.786200 5.387842 5.524904 25 C 6.530380 1.322040 1.355434 12.104119 4.072653 26 C 3.739464 8.069661 9.897532 4.831486 6.813952 27 C 2.841047 6.692187 8.788908 4.832755 5.585314 28 C 4.877472 8.960723 10.877338 3.508941 7.919124 29 C 4.225331 7.738559 9.875835 3.509230 6.886059 30 C 5.070406 8.811854 10.866645 2.596025 7.949319 31 C 6.474458 9.970755 12.051249 1.157967 9.279317 32 H 3.328553 4.934364 5.913740 10.940664 2.140959 33 H 3.029905 2.720542 4.205144 9.479771 2.159223 34 H 3.991336 3.302339 3.914612 11.058583 2.200556 35 H 2.749360 5.335501 7.093312 9.268033 2.809227 36 H 4.031439 5.490577 6.787802 11.022007 2.768252 37 H 3.215796 6.408758 7.849082 10.085460 3.494241 38 H 3.796406 2.055595 4.153759 9.735440 1.936663 39 H 5.212442 3.579650 4.910910 11.445206 2.724057 40 H 7.582248 5.775341 5.182111 15.049413 4.715371 41 H 7.523892 5.205754 5.608555 13.909856 4.717778 42 H 6.396925 3.226252 2.154750 13.064572 3.916323 43 H 3.358377 7.322045 8.671756 7.725765 5.769964 44 H 7.264270 2.101882 2.150719 12.353636 4.910880 45 H 4.092155 8.462350 10.132176 5.636001 7.099751 46 H 2.468008 5.925743 8.084787 5.652460 4.800878 47 H 5.842483 9.918389 11.772783 3.488052 8.900788 48 H 4.860692 7.885693 10.086137 3.488009 7.219967 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420317 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858504 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431148 6.003465 5.391946 22 C 3.914168 4.502753 6.160767 4.777118 2.434823 23 C 5.056455 5.074944 2.789130 5.164620 6.511820 24 C 4.939293 5.566485 7.018202 5.311192 3.584966 25 C 5.598210 3.473441 4.010617 6.515594 6.179347 26 C 6.158885 6.712943 8.315888 6.568133 4.720250 27 C 5.223231 5.816047 7.022132 5.362532 4.126425 28 C 7.353565 7.851417 9.420746 7.641878 5.971156 29 C 6.586500 7.097321 8.296129 6.629288 5.512091 30 C 7.536131 8.018052 9.411329 7.667401 6.300801 31 C 8.920028 9.355715 10.719817 8.979338 7.721008 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721355 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169748 3.512966 1.090458 2.735952 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426037 5.651293 6.478715 41 H 5.602443 5.736751 3.423540 5.338562 6.998339 42 H 4.941581 2.861129 3.751508 6.230572 5.525939 43 H 4.949067 5.360532 7.157290 5.826009 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037474 45 H 6.334216 6.884762 8.582908 6.862435 4.839420 46 H 4.577729 5.205546 6.170074 4.620211 3.725586 47 H 8.291223 8.760365 10.408988 8.610903 6.866590 48 H 7.057967 7.533662 8.547085 6.969732 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400276 4.187311 6.864862 4.128044 4.807186 22 C 6.649516 7.246369 1.368321 8.004905 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475053 9.256212 9.116747 25 C 4.532539 4.156460 7.381289 5.129665 4.788948 26 C 9.123755 9.106422 2.508174 10.485428 10.473451 27 C 8.096024 7.515077 2.483990 9.392790 8.887788 28 C 10.319318 10.100452 3.778964 11.672532 11.479005 29 C 9.419315 8.686434 3.763418 10.697803 10.046576 30 C 10.451202 9.912552 4.266726 11.768524 11.285610 31 C 11.805132 11.138221 5.704768 13.107072 12.500009 32 H 2.765452 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471169 3.654314 5.449174 5.722865 34 H 2.942333 4.211024 4.673915 4.230574 5.211022 35 H 4.556167 3.776747 4.068853 5.573200 4.937102 36 H 3.387600 2.956001 5.334732 4.162761 3.802220 37 H 4.577961 4.587845 4.291166 5.535417 5.539267 38 H 3.963751 2.855141 4.915689 5.014316 4.169085 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333105 4.694762 7.089089 3.995691 5.206072 43 H 7.564733 8.281334 2.213397 8.911505 9.543472 44 H 5.406872 4.676018 8.122756 5.876325 5.191867 45 H 9.247612 9.498333 2.735499 10.612421 10.840044 46 H 7.326554 6.549350 2.672384 8.578562 7.911232 47 H 11.255777 11.134140 4.655524 12.617842 12.511317 48 H 9.758306 8.770108 4.633547 10.981261 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757428 8.824174 0.000000 24 C 7.927864 2.536964 9.767617 0.000000 25 C 2.091005 7.699706 5.218978 8.157899 0.000000 26 C 9.012360 3.023582 11.071414 1.401236 9.323946 27 C 8.091266 3.766459 9.712854 1.400757 7.972803 28 C 10.087389 4.405309 12.173987 2.421843 10.196566 29 C 9.271152 4.947946 10.947642 2.421762 8.973004 30 C 10.203537 5.203662 12.117463 2.791817 10.036410 31 C 11.465268 6.617544 13.394553 4.229875 11.154531 32 H 4.770393 4.231079 4.835992 5.697104 5.925029 33 H 3.246456 3.814690 6.102482 4.684879 3.888326 34 H 2.643254 4.438598 5.189351 5.964080 4.134463 35 H 6.320719 4.867869 5.699454 4.860008 6.509971 36 H 5.985848 5.798783 4.305968 6.373705 6.460859 37 H 6.875736 4.679298 5.931984 5.331555 7.535596 38 H 3.771417 5.620949 5.059966 5.619229 3.252219 39 H 4.683145 7.216729 3.372613 7.354130 4.242479 40 H 4.579183 8.521088 2.162894 9.984515 5.827207 41 H 5.644799 9.388123 2.141289 9.781830 5.304576 42 H 1.081180 6.856183 4.882332 8.266391 3.151920 43 H 7.552461 1.079888 9.794428 2.941802 8.485324 44 H 3.135258 8.549842 5.752523 8.770804 1.080467 45 H 9.158598 2.728239 11.316552 2.161788 9.692213 46 H 7.444940 4.029834 8.801538 2.146367 7.210092 47 H 10.962613 5.069666 13.168890 3.406335 11.134041 48 H 9.599375 5.890124 11.099443 3.406529 9.075801 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805971 6.151118 8.075780 7.530095 8.391203 33 H 5.786709 4.960633 6.884728 6.204516 7.063380 34 H 6.995809 6.429908 8.227356 7.750826 8.559060 35 H 6.180075 4.658346 7.120025 5.841433 6.973975 36 H 7.649622 6.346219 8.706512 7.581292 8.675811 37 H 6.462049 5.534743 7.555406 6.775305 7.690958 38 H 6.958636 5.260761 7.820187 6.349948 7.554596 39 H 8.744975 6.944583 9.631075 8.024002 9.310153 40 H 11.155496 10.227867 12.390983 11.559710 12.575285 41 H 11.163007 9.422680 12.094970 10.502527 11.794161 42 H 9.281087 8.591467 10.435902 9.826173 10.682572 43 H 2.917288 4.303893 4.247987 5.302271 5.277666 44 H 9.943487 8.441678 10.715207 9.332756 10.435029 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388671 3.331489 0.000000 34 H 9.937544 2.564120 1.782712 0.000000 35 H 8.222569 3.061683 4.264263 4.697650 0.000000 36 H 9.960142 2.503630 4.746087 4.523809 1.777639 37 H 9.003569 2.488678 4.907938 4.832003 1.774801 38 H 8.734629 4.038609 2.564731 3.506023 3.447965 39 H 10.467108 4.296938 4.513389 4.671073 3.444030 40 H 13.940323 4.520140 6.127556 4.696905 6.459986 41 H 12.944519 5.781680 6.577702 6.218660 5.487908 42 H 11.991092 4.678805 3.637618 2.535338 6.706586 43 H 6.619895 5.167465 4.629968 5.200454 5.930450 44 H 11.464900 6.865113 4.777785 5.186223 7.124156 45 H 4.587564 6.826787 5.993657 7.001264 6.635629 46 H 4.601497 5.589859 4.455225 5.929009 3.817755 47 H 2.673790 8.951757 7.780659 9.068287 8.134825 48 H 2.673132 8.066156 6.689114 8.290259 6.069992 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799586 0.000000 39 H 3.088037 4.628122 2.393980 0.000000 40 H 4.983756 6.205701 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207364 6.992187 4.582394 5.347794 4.209575 43 H 6.843340 5.656716 6.599132 8.271685 9.361413 44 H 7.147115 8.296637 3.769568 4.604000 6.602422 45 H 7.949949 6.661647 7.480035 9.249019 11.194645 46 H 5.529150 4.944760 4.338120 5.922137 9.465290 47 H 9.687170 8.461098 8.855014 10.690905 13.299184 48 H 7.836255 7.198974 6.441396 8.002396 11.899756 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.430335 7.506894 0.000000 44 H 5.508108 4.168238 9.338756 0.000000 45 H 11.601073 9.305421 2.268930 10.391055 0.000000 46 H 8.400475 8.012557 4.772797 7.647471 4.294946 47 H 13.148248 11.264338 4.704707 11.663117 2.461868 48 H 10.447023 10.245093 6.322046 9.320881 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874764058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000608 -0.000003187 -0.000001932 2 9 0.000000403 -0.000002435 -0.000000326 3 9 -0.000000199 0.000001272 0.000000231 4 8 -0.000000263 0.000001429 0.000000640 5 7 0.000000015 -0.000001194 0.000002981 6 7 0.000000105 -0.000000199 -0.000001437 7 7 -0.000000268 0.000000253 0.000003833 8 7 -0.000000086 -0.000001230 0.000005073 9 7 -0.000000404 0.000002751 -0.000000579 10 6 0.000000016 -0.000000007 0.000000164 11 6 0.000000164 -0.000000422 -0.000001598 12 6 0.000000153 -0.000001428 0.000001397 13 6 -0.000000054 0.000000356 0.000000208 14 6 0.000000014 0.000001021 -0.000002792 15 6 0.000000298 -0.000001065 -0.000001656 16 6 0.000000123 -0.000000881 -0.000000067 17 6 -0.000000351 0.000001929 0.000000441 18 6 0.000000280 -0.000001129 -0.000001557 19 6 0.000000095 -0.000000618 -0.000000077 20 6 -0.000000383 0.000002256 0.000000495 21 6 0.000000042 -0.000001964 0.000003725 22 6 0.000000540 -0.000002751 -0.000001802 23 6 -0.000000170 0.000000973 0.000000216 24 6 0.000000116 -0.000000313 -0.000001360 25 6 -0.000000381 0.000000102 0.000005126 26 6 0.000000280 -0.000001089 -0.000001674 27 6 -0.000000163 0.000001278 -0.000000827 28 6 0.000000125 -0.000000324 -0.000001421 29 6 -0.000000342 0.000002065 -0.000000650 30 6 -0.000000167 0.000001271 -0.000000937 31 6 -0.000000174 0.000002130 -0.000000800 32 1 0.000000344 -0.000001428 -0.000002014 33 1 0.000000126 -0.000001423 0.000001573 34 1 0.000000340 -0.000002595 0.000000940 35 1 -0.000000163 0.000002011 -0.000002403 36 1 -0.000000062 0.000001484 -0.000002798 37 1 0.000000149 0.000000670 -0.000004051 38 1 -0.000000357 0.000001546 0.000001829 39 1 -0.000000491 0.000002912 0.000000667 40 1 0.000000272 -0.000001614 -0.000000269 41 1 -0.000000585 0.000003484 0.000000701 42 1 0.000000289 -0.000003155 0.000003247 43 1 0.000000703 -0.000003739 -0.000001874 44 1 -0.000000532 0.000001027 0.000006057 45 1 0.000000497 -0.000002336 -0.000002109 46 1 -0.000000258 0.000001911 -0.000000567 47 1 0.000000263 -0.000000940 -0.000001741 48 1 -0.000000506 0.000003337 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000063 Search for a local minimum. Step number 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 64 DE= -1.82D-12 DEPred=-8.37D-12 R= 2.17D-01 Trust test= 2.17D-01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00081 0.00284 0.00414 0.00513 0.00559 Eigenvalues --- 0.00893 0.00937 0.01292 0.01490 0.01516 Eigenvalues --- 0.01593 0.01836 0.01940 0.02094 0.02109 Eigenvalues --- 0.02147 0.02155 0.02187 0.02187 0.02200 Eigenvalues --- 0.02202 0.02207 0.02214 0.02238 0.02247 Eigenvalues --- 0.02272 0.02278 0.02286 0.02334 0.02479 Eigenvalues --- 0.02495 0.02538 0.02622 0.02808 0.04058 Eigenvalues --- 0.04879 0.05168 0.05280 0.05640 0.05654 Eigenvalues --- 0.05719 0.05838 0.06812 0.06959 0.07110 Eigenvalues --- 0.07842 0.08432 0.08496 0.09237 0.12558 Eigenvalues --- 0.14430 0.14998 0.15834 0.15932 0.15979 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16007 Eigenvalues --- 0.16019 0.16067 0.16117 0.16281 0.17292 Eigenvalues --- 0.17530 0.19769 0.20469 0.21054 0.22027 Eigenvalues --- 0.22500 0.22733 0.23411 0.23943 0.24095 Eigenvalues --- 0.24346 0.24521 0.24899 0.24997 0.25098 Eigenvalues --- 0.25374 0.25507 0.25984 0.27043 0.27621 Eigenvalues --- 0.28420 0.29307 0.29738 0.30680 0.31501 Eigenvalues --- 0.32704 0.33742 0.33894 0.34107 0.34541 Eigenvalues --- 0.34565 0.34626 0.34653 0.35013 0.35167 Eigenvalues --- 0.35462 0.35481 0.35536 0.35578 0.35632 Eigenvalues --- 0.35681 0.35753 0.35942 0.36082 0.36348 Eigenvalues --- 0.37155 0.39803 0.40635 0.42139 0.42464 Eigenvalues --- 0.43067 0.43411 0.44476 0.45931 0.46182 Eigenvalues --- 0.46723 0.46850 0.47310 0.47536 0.47696 Eigenvalues --- 0.48050 0.49117 0.49644 0.50782 0.52538 Eigenvalues --- 0.53065 0.53363 0.54908 0.56836 0.60732 Eigenvalues --- 0.63734 0.66561 1.29292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.12183656D-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: 0.35829 0.64171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 -0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 -0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D86 -3.12636 0.00000 -0.00000 0.00000 -0.00000 -3.12636 D87 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D88 0.00709 -0.00000 -0.00000 0.00000 -0.00000 0.00708 D89 -2.95571 -0.00000 -0.00001 0.00000 -0.00001 -2.95571 D90 0.18600 -0.00000 -0.00001 0.00000 -0.00001 0.18599 D91 0.19434 -0.00000 -0.00001 0.00000 -0.00001 0.19433 D92 -2.94714 -0.00000 -0.00001 0.00000 -0.00001 -2.94715 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.471861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554415 2.612623 2 9 0 -3.554101 -0.918734 1.742615 3 9 0 -6.940549 -0.985284 -1.485631 4 8 0 -0.784114 0.303293 -1.225337 5 7 0 -2.199458 2.004272 0.782224 6 7 0 1.568147 -1.038738 0.239122 7 7 0 -1.991276 2.741559 -0.328104 8 7 0 -3.824342 3.467294 0.764389 9 7 0 8.693688 0.786824 -1.728487 10 6 0 -1.506138 -0.181091 -0.119025 11 6 0 -0.868132 -1.540064 0.288639 12 6 0 -1.384153 0.833185 1.043640 13 6 0 -2.976525 -0.398004 -0.489638 14 6 0 -0.782426 -2.491887 -0.907134 15 6 0 0.497501 -1.352355 0.898684 16 6 0 -3.934369 -0.761361 0.455059 17 6 0 -3.421659 -0.240924 -1.802847 18 6 0 2.667398 -0.934175 1.067762 19 6 0 -5.270292 -0.964678 0.156703 20 6 0 -4.753946 -0.436115 -2.156021 21 6 0 -3.301357 2.439534 1.411844 22 6 0 2.413735 -1.176038 2.390434 23 6 0 -5.653382 -0.794681 -1.165158 24 6 0 3.971995 -0.574262 0.481015 25 6 0 -2.989384 3.607820 -0.294052 26 6 0 5.156448 -0.667359 1.223892 27 6 0 4.031427 -0.129730 -0.846004 28 6 0 6.373275 -0.316152 0.661448 29 6 0 5.243936 0.222476 -1.419592 30 6 0 6.418294 0.131055 -0.664582 31 6 0 7.678709 0.494310 -1.253998 32 1 0 -1.521197 -1.971802 1.054360 33 1 0 -0.339195 1.142132 1.125792 34 1 0 -1.713609 0.407259 1.991247 35 1 0 -0.121856 -2.073039 -1.666945 36 1 0 -1.771678 -2.650008 -1.342609 37 1 0 -0.383981 -3.456964 -0.587148 38 1 0 -1.023635 1.239207 -1.344019 39 1 0 -2.696368 0.033102 -2.559920 40 1 0 -5.980224 -1.242322 0.925512 41 1 0 -5.096640 -0.315173 -3.176434 42 1 0 -3.668931 1.986836 2.322286 43 1 0 3.092687 -1.145370 3.229625 44 1 0 -3.111373 4.364553 -1.055554 45 1 0 5.134156 -1.028233 2.246410 46 1 0 3.113972 -0.062331 -1.418620 47 1 0 7.288017 -0.391346 1.238416 48 1 0 5.287272 0.568737 -2.446107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533278 4.239683 6.295226 0.000000 5 N 4.974418 3.361752 6.046367 2.987780 0.000000 6 N 2.561299 5.339693 8.681908 3.078769 4.873368 7 N 5.886136 4.486429 6.302739 2.864857 1.348984 8 N 7.043157 4.501910 5.882072 4.817976 2.186550 9 N 9.345890 12.843902 15.736223 9.503457 11.244842 10 C 3.802859 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569219 2.875145 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953726 4.144654 6.366081 2.813234 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258012 9.941582 4.324646 5.692301 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595017 21 C 5.818027 3.383970 5.776543 4.225490 1.341662 22 C 1.715563 6.008406 10.127334 5.048609 5.829431 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638875 11.095956 5.128578 6.695252 25 C 7.008539 4.995660 6.174801 4.080491 2.086557 26 C 4.699586 8.729601 12.400803 6.498551 7.838497 27 C 4.972449 8.053801 11.023853 4.849829 6.784469 28 C 6.074762 10.004240 13.502429 7.427778 8.882044 29 C 6.290034 9.418459 12.244374 6.031721 7.964100 30 C 6.756560 10.312387 13.430525 7.226257 8.936881 31 C 8.190391 11.711209 14.695766 8.465027 10.198253 32 H 2.790079 2.390679 6.065818 3.303992 4.042680 33 H 3.267998 3.868237 7.411025 2.535628 2.078918 34 H 3.213949 2.281992 6.430300 3.349803 2.061125 35 H 4.399200 4.973713 6.907291 2.506104 5.190311 36 H 4.819697 3.961433 5.432218 3.116251 5.134222 37 H 3.893076 4.681887 7.064351 3.834960 5.915762 38 H 5.159818 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950552 2.580395 2.608046 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674329 2.965054 5.834142 4.872588 2.128720 43 H 2.451874 6.814863 11.087158 6.080698 6.626976 44 H 7.964946 5.994904 6.593050 4.683886 3.127289 45 H 4.425599 8.703541 12.638373 6.989415 8.069810 46 H 4.903149 7.429000 10.097016 3.919964 6.111228 47 H 6.776312 10.866640 14.499147 8.468288 9.795880 48 H 7.116029 9.895849 12.363539 6.198586 8.278526 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046926 2.253966 0.000000 9 N 7.614295 10.952192 13.042256 0.000000 10 C 3.211706 2.970009 4.411939 10.371291 0.000000 11 C 2.487818 4.469242 5.834308 10.045477 1.555651 12 C 3.587119 2.427380 3.601532 10.452259 1.547717 13 C 4.647115 3.294490 4.151133 11.795441 1.531810 14 C 2.991778 5.402365 6.896309 10.060880 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513733 4.081593 4.241381 12.908624 2.561756 17 C 5.450166 3.621611 4.528104 12.159088 2.551089 18 C 1.380554 6.096122 7.849054 6.862727 4.403862 19 C 6.839337 4.972240 4.701322 14.199100 3.854723 20 C 6.787394 4.590341 4.962817 13.509893 3.842218 21 C 6.098010 2.198852 1.322498 12.508966 3.526195 22 C 2.315602 6.491698 7.944694 7.762483 4.759486 23 C 7.360846 5.159135 5.023243 14.444962 4.320940 24 C 2.460230 6.870949 8.786202 5.387842 5.524905 25 C 6.530381 1.322040 1.355434 12.104123 4.072653 26 C 3.739465 8.069658 9.897530 4.831486 6.813952 27 C 2.841046 6.692195 8.788916 4.832755 5.585316 28 C 4.877473 8.960721 10.877336 3.508941 7.919124 29 C 4.225330 7.738567 9.875843 3.509230 6.886061 30 C 5.070406 8.811857 10.866648 2.596025 7.949320 31 C 6.474458 9.970758 12.051253 1.157967 9.279318 32 H 3.328553 4.934364 5.913740 10.940664 2.140959 33 H 3.029907 2.720542 4.205144 9.479775 2.159223 34 H 3.991337 3.302339 3.914612 11.058585 2.200556 35 H 2.749359 5.335502 7.093312 9.268031 2.809227 36 H 4.031439 5.490577 6.787802 11.022005 2.768252 37 H 3.215796 6.408759 7.849082 10.085458 3.494241 38 H 3.796407 2.055595 4.153759 9.735442 1.936663 39 H 5.212443 3.579650 4.910909 11.445206 2.724058 40 H 7.582248 5.775342 5.182111 15.049414 4.715371 41 H 7.523893 5.205754 5.608554 13.909856 4.717778 42 H 6.396926 3.226252 2.154750 13.064576 3.916323 43 H 3.358377 7.322044 8.671756 7.725766 5.769964 44 H 7.264271 2.101882 2.150719 12.353641 4.910880 45 H 4.092156 8.462343 10.132169 5.636001 7.099750 46 H 2.468006 5.925756 8.084800 5.652460 4.800882 47 H 5.842483 9.918385 11.772779 3.488052 8.900787 48 H 4.860691 7.885705 10.086150 3.488010 7.219970 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420317 5.879357 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431148 6.003464 5.391946 22 C 3.914168 4.502753 6.160767 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164620 6.511820 24 C 4.939293 5.566487 7.018202 5.311192 3.584966 25 C 5.598210 3.473441 4.010617 6.515594 6.179347 26 C 6.158886 6.712942 8.315887 6.568135 4.720251 27 C 5.223231 5.816052 7.022133 5.362528 4.126424 28 C 7.353565 7.851416 9.420746 7.641879 5.971157 29 C 6.586500 7.097326 8.296131 6.629285 5.512090 30 C 7.536131 8.018054 9.411330 7.667400 6.300801 31 C 8.920028 9.355717 10.719817 8.979337 7.721008 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721355 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169748 3.512966 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426037 5.651293 6.478715 41 H 5.602443 5.736751 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751507 6.230572 5.525939 43 H 4.949067 5.360532 7.157290 5.826009 3.494441 44 H 6.457824 4.456508 4.797958 7.242705 7.037474 45 H 6.334217 6.884758 8.582907 6.862439 4.839421 46 H 4.577727 5.205556 6.170076 4.620203 3.725585 47 H 8.291224 8.760362 10.408988 8.610906 6.866590 48 H 7.057965 7.533669 8.547087 6.969726 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767393 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400275 4.187310 6.864863 4.128044 4.807185 22 C 6.649516 7.246369 1.368321 8.004905 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745531 1.475053 9.256212 9.116747 25 C 4.532539 4.156459 7.381290 5.129665 4.788947 26 C 9.123754 9.106422 2.508174 10.485428 10.473451 27 C 8.096025 7.515078 2.483990 9.392792 8.887788 28 C 10.319318 10.100452 3.778964 11.672532 11.479005 29 C 9.419317 8.686435 3.763418 10.697805 10.046576 30 C 10.451202 9.912552 4.266726 11.768525 11.285610 31 C 11.805133 11.138221 5.704768 13.107073 12.500009 32 H 2.765452 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471169 3.654315 5.449174 5.722865 34 H 2.942333 4.211024 4.673916 4.230574 5.211022 35 H 4.556167 3.776747 4.068853 5.573199 4.937102 36 H 3.387600 2.956001 5.334732 4.162760 3.802220 37 H 4.577961 4.587845 4.291166 5.535417 5.539267 38 H 3.963751 2.855141 4.915689 5.014316 4.169085 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333104 4.694761 7.089090 3.995691 5.206071 43 H 7.564733 8.281334 2.213397 8.911505 9.543472 44 H 5.406872 4.676017 8.122756 5.876325 5.191867 45 H 9.247611 9.498332 2.735500 10.612420 10.840044 46 H 7.326557 6.549351 2.672384 8.578564 7.911233 47 H 11.255776 11.134139 4.655524 12.617842 12.511317 48 H 9.758308 8.770109 4.633547 10.981263 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757427 8.824174 0.000000 24 C 7.927866 2.536964 9.767618 0.000000 25 C 2.091005 7.699706 5.218978 8.157901 0.000000 26 C 9.012357 3.023582 11.071414 1.401236 9.323942 27 C 8.091274 3.766459 9.712855 1.400757 7.972811 28 C 10.087388 4.405309 12.173987 2.421843 10.196564 29 C 9.271160 4.947946 10.947643 2.421762 8.973013 30 C 10.203541 5.203662 12.117464 2.791817 10.036414 31 C 11.465272 6.617544 13.394553 4.229875 11.154535 32 H 4.770393 4.231079 4.835993 5.697104 5.925029 33 H 3.246456 3.814690 6.102482 4.684881 3.888326 34 H 2.643254 4.438598 5.189351 5.964082 4.134463 35 H 6.320719 4.867869 5.699454 4.860007 6.509971 36 H 5.985848 5.798783 4.305967 6.373704 6.460859 37 H 6.875736 4.679298 5.931984 5.331554 7.535596 38 H 3.771417 5.620948 5.059966 5.619229 3.252219 39 H 4.683144 7.216728 3.372613 7.354130 4.242479 40 H 4.579183 8.521088 2.162894 9.984515 5.827207 41 H 5.644798 9.388123 2.141289 9.781830 5.304576 42 H 1.081180 6.856183 4.882331 8.266393 3.151920 43 H 7.552461 1.079888 9.794428 2.941802 8.485323 44 H 3.135258 8.549841 5.752523 8.770806 1.080467 45 H 9.158591 2.728238 11.316551 2.161788 9.692206 46 H 7.444952 4.029835 8.801539 2.146367 7.210106 47 H 10.962609 5.069665 13.168889 3.406335 11.134036 48 H 9.599386 5.890125 11.099444 3.406529 9.075814 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151117 8.075781 7.530094 8.391203 33 H 5.786707 4.960640 6.884727 6.204523 7.063383 34 H 6.995807 6.429913 8.227355 7.750832 8.559063 35 H 6.180078 4.658342 7.120027 5.841428 6.973974 36 H 7.649624 6.346215 8.706514 7.581288 8.675810 37 H 6.462052 5.534737 7.555408 6.775299 7.690956 38 H 6.958634 5.260766 7.820186 6.349953 7.554598 39 H 8.744975 6.944583 9.631075 8.024003 9.310153 40 H 11.155496 10.227868 12.390983 11.559711 12.575286 41 H 11.163007 9.422680 12.094969 10.502527 11.794161 42 H 9.281085 8.591474 10.435901 9.826180 10.682576 43 H 2.917288 4.303894 4.247986 5.302272 5.277667 44 H 9.943484 8.441686 10.715205 9.332765 10.435033 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388675 3.331489 0.000000 34 H 9.937546 2.564120 1.782712 0.000000 35 H 8.222567 3.061683 4.264263 4.697650 0.000000 36 H 9.960141 2.503630 4.746087 4.523809 1.777639 37 H 9.003567 2.488678 4.907938 4.832003 1.774801 38 H 8.734631 4.038609 2.564731 3.506023 3.447965 39 H 10.467108 4.296938 4.513389 4.671073 3.444031 40 H 13.940323 4.520140 6.127556 4.696905 6.459985 41 H 12.944519 5.781680 6.577702 6.218660 5.487908 42 H 11.991096 4.678805 3.637618 2.535338 6.706586 43 H 6.619896 5.167465 4.629967 5.200453 5.930450 44 H 11.464904 6.865113 4.777785 5.186223 7.124156 45 H 4.587564 6.826788 5.993651 7.001259 6.635633 46 H 4.601497 5.589857 4.455237 5.929017 3.817747 47 H 2.673790 8.951758 7.780656 9.068285 8.134827 48 H 2.673132 8.066155 6.689124 8.290266 6.069986 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799587 0.000000 39 H 3.088038 4.628123 2.393980 0.000000 40 H 4.983755 6.205701 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207363 6.992186 4.582394 5.347793 4.209575 43 H 6.843340 5.656716 6.599131 8.271685 9.361413 44 H 7.147115 8.296637 3.769568 4.604000 6.602422 45 H 7.949954 6.661653 7.480031 9.249019 11.194645 46 H 5.529144 4.944750 4.338129 5.922138 9.465292 47 H 9.687173 8.461102 8.855011 10.690904 13.299184 48 H 7.836249 7.198965 6.441403 8.002397 11.899757 41 42 43 44 45 41 H 0.000000 42 H 6.129724 0.000000 43 H 10.430335 7.506894 0.000000 44 H 5.508108 4.168238 9.338756 0.000000 45 H 11.601073 9.305415 2.268927 10.391047 0.000000 46 H 8.400476 8.012568 4.772799 7.647486 4.294946 47 H 13.148248 11.264335 4.704706 11.663111 2.461867 48 H 10.447024 10.245104 6.322048 9.320895 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874355700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000601 -0.000003175 -0.000001918 2 9 0.000000405 -0.000002425 -0.000000309 3 9 -0.000000189 0.000001272 0.000000235 4 8 -0.000000264 0.000001402 0.000000636 5 7 -0.000000004 -0.000001173 0.000003013 6 7 0.000000084 -0.000000207 -0.000001443 7 7 -0.000000243 0.000000255 0.000003753 8 7 -0.000000049 -0.000001272 0.000005086 9 7 -0.000000449 0.000002749 -0.000000557 10 6 0.000000033 -0.000000005 0.000000166 11 6 0.000000168 -0.000000428 -0.000001604 12 6 0.000000152 -0.000001447 0.000001394 13 6 -0.000000041 0.000000370 0.000000205 14 6 0.000000016 0.000001031 -0.000002797 15 6 0.000000327 -0.000001061 -0.000001674 16 6 0.000000106 -0.000000886 -0.000000051 17 6 -0.000000362 0.000001925 0.000000417 18 6 0.000000254 -0.000001127 -0.000001586 19 6 0.000000078 -0.000000610 -0.000000091 20 6 -0.000000383 0.000002250 0.000000499 21 6 -0.000000005 -0.000001938 0.000003745 22 6 0.000000551 -0.000002771 -0.000001772 23 6 -0.000000166 0.000000974 0.000000218 24 6 0.000000154 -0.000000305 -0.000001350 25 6 -0.000000397 0.000000105 0.000005147 26 6 0.000000234 -0.000001160 -0.000001696 27 6 -0.000000190 0.000001325 -0.000000779 28 6 0.000000121 -0.000000426 -0.000001328 29 6 -0.000000451 0.000002143 -0.000000687 30 6 -0.000000241 0.000001256 -0.000000905 31 6 0.000000039 0.000002183 -0.000000899 32 1 0.000000340 -0.000001434 -0.000002011 33 1 0.000000127 -0.000001418 0.000001570 34 1 0.000000338 -0.000002593 0.000000946 35 1 -0.000000166 0.000002009 -0.000002400 36 1 -0.000000059 0.000001485 -0.000002794 37 1 0.000000149 0.000000673 -0.000004050 38 1 -0.000000358 0.000001554 0.000001830 39 1 -0.000000487 0.000002904 0.000000668 40 1 0.000000274 -0.000001608 -0.000000267 41 1 -0.000000581 0.000003477 0.000000703 42 1 0.000000298 -0.000003147 0.000003242 43 1 0.000000703 -0.000003738 -0.000001873 44 1 -0.000000527 0.000001021 0.000006054 45 1 0.000000514 -0.000002389 -0.000002148 46 1 -0.000000257 0.000001966 -0.000000552 47 1 0.000000302 -0.000000993 -0.000001761 48 1 -0.000000497 0.000003404 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000035 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 65 DE= -3.09D-11 DEPred=-9.47D-12 R= 3.26D+00 Trust test= 3.26D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00157 0.00250 0.00379 0.00503 0.00557 Eigenvalues --- 0.00920 0.00934 0.01264 0.01462 0.01513 Eigenvalues --- 0.01605 0.01836 0.01935 0.02094 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02199 Eigenvalues --- 0.02202 0.02207 0.02213 0.02237 0.02247 Eigenvalues --- 0.02272 0.02277 0.02284 0.02334 0.02471 Eigenvalues --- 0.02495 0.02524 0.02615 0.02805 0.04058 Eigenvalues --- 0.04877 0.05166 0.05278 0.05641 0.05652 Eigenvalues --- 0.05720 0.05842 0.06647 0.06877 0.07059 Eigenvalues --- 0.07792 0.08417 0.08486 0.09235 0.12557 Eigenvalues --- 0.14150 0.14795 0.15853 0.15932 0.15966 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16063 0.16114 0.16262 0.17278 Eigenvalues --- 0.17440 0.19404 0.20396 0.21103 0.22036 Eigenvalues --- 0.22498 0.22738 0.23408 0.23935 0.24077 Eigenvalues --- 0.24346 0.24482 0.24892 0.24997 0.25036 Eigenvalues --- 0.25365 0.25489 0.25985 0.26972 0.27628 Eigenvalues --- 0.28273 0.29302 0.29777 0.30675 0.31474 Eigenvalues --- 0.32665 0.33678 0.33893 0.34091 0.34534 Eigenvalues --- 0.34561 0.34619 0.34673 0.35006 0.35134 Eigenvalues --- 0.35467 0.35484 0.35521 0.35579 0.35626 Eigenvalues --- 0.35679 0.35743 0.35944 0.36081 0.36340 Eigenvalues --- 0.37139 0.39761 0.40553 0.42133 0.42433 Eigenvalues --- 0.42947 0.43330 0.44336 0.45927 0.46075 Eigenvalues --- 0.46721 0.46847 0.47319 0.47536 0.47696 Eigenvalues --- 0.48050 0.48800 0.49649 0.50704 0.52535 Eigenvalues --- 0.53073 0.53294 0.54875 0.56839 0.60612 Eigenvalues --- 0.63685 0.66456 1.29347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.18258172D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72799 0.27201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 -0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 -0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 -0.00000 0.00000 0.00000 1.89580 A36 1.98873 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D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 -0.00000 -0.00000 0.00000 0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 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 NO Predicted change in Energy=-1.858093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554419 2.612622 2 9 0 -3.554100 -0.918731 1.742616 3 9 0 -6.940551 -0.985281 -1.485626 4 8 0 -0.784115 0.303289 -1.225340 5 7 0 -2.199454 2.004272 0.782220 6 7 0 1.568146 -1.038740 0.239121 7 7 0 -1.991275 2.741556 -0.328109 8 7 0 -3.824335 3.467297 0.764389 9 7 0 8.693686 0.786833 -1.728482 10 6 0 -1.506138 -0.181093 -0.119027 11 6 0 -0.868133 -1.540067 0.288638 12 6 0 -1.384150 0.833184 1.043637 13 6 0 -2.976525 -0.398005 -0.489638 14 6 0 -0.782427 -2.491889 -0.907135 15 6 0 0.497500 -1.352358 0.898682 16 6 0 -3.934369 -0.761359 0.455061 17 6 0 -3.421661 -0.240926 -1.802846 18 6 0 2.667397 -0.934177 1.067761 19 6 0 -5.270293 -0.964675 0.156706 20 6 0 -4.753948 -0.436117 -2.156019 21 6 0 -3.301351 2.439537 1.411844 22 6 0 2.413734 -1.176041 2.390433 23 6 0 -5.653384 -0.794680 -1.165155 24 6 0 3.971994 -0.574263 0.481015 25 6 0 -2.989381 3.607820 -0.294055 26 6 0 5.156447 -0.667362 1.223892 27 6 0 4.031425 -0.129726 -0.846002 28 6 0 6.373273 -0.316152 0.661450 29 6 0 5.243934 0.222482 -1.419589 30 6 0 6.418292 0.131059 -0.664579 31 6 0 7.678708 0.494317 -1.253994 32 1 0 -1.521198 -1.971804 1.054358 33 1 0 -0.339192 1.142130 1.125787 34 1 0 -1.713605 0.407259 1.991244 35 1 0 -0.121856 -2.073042 -1.666946 36 1 0 -1.771679 -2.650010 -1.342611 37 1 0 -0.383982 -3.456967 -0.587149 38 1 0 -1.023635 1.239203 -1.344023 39 1 0 -2.696370 0.033097 -2.559921 40 1 0 -5.980224 -1.242317 0.925517 41 1 0 -5.096644 -0.315176 -3.176432 42 1 0 -3.668923 1.986841 2.322288 43 1 0 3.092685 -1.145373 3.229624 44 1 0 -3.111370 4.364552 -1.055557 45 1 0 5.134155 -1.028238 2.246409 46 1 0 3.113971 -0.062326 -1.418618 47 1 0 7.288015 -0.391347 1.238417 48 1 0 5.287270 0.568746 -2.446103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974418 3.361751 6.046367 2.987780 0.000000 6 N 2.561299 5.339691 8.681909 3.078770 4.873366 7 N 5.886137 4.486427 6.302738 2.864857 1.348984 8 N 7.043156 4.501910 5.882076 4.817978 2.186549 9 N 9.345890 12.843899 15.736224 9.503456 11.244834 10 C 3.802859 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569219 2.875145 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144657 6.366083 2.813233 5.007729 15 C 1.744948 4.161216 7.819480 2.982478 4.307446 16 C 5.222681 1.351728 3.585183 3.725765 3.281109 17 C 6.218366 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258010 9.941582 4.324647 5.692297 19 C 6.533475 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818027 3.383970 5.776547 4.225491 1.341662 22 C 1.715563 6.008404 10.127333 5.048611 5.829429 23 C 7.477913 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638873 11.095956 5.128578 6.695247 25 C 7.008539 4.995658 6.174801 4.080492 2.086557 26 C 4.699586 8.729598 12.400803 6.498552 7.838493 27 C 4.972449 8.053798 11.023854 4.849828 6.784461 28 C 6.074762 10.004237 13.502429 7.427778 8.882038 29 C 6.290034 9.418456 12.244375 6.031719 7.964092 30 C 6.756560 10.312384 13.430526 7.226257 8.936874 31 C 8.190391 11.711206 14.695768 8.465027 10.198246 32 H 2.790079 2.390680 6.065816 3.303992 4.042681 33 H 3.268000 3.868237 7.411025 2.535628 2.078918 34 H 3.213948 2.281992 6.430300 3.349803 2.061125 35 H 4.399200 4.973715 6.907293 2.506103 5.190310 36 H 4.819697 3.961436 5.432220 3.116250 5.134223 37 H 3.893076 4.681890 7.064353 3.834960 5.915762 38 H 5.159819 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911823 40 H 6.950550 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426276 42 H 5.674327 2.965055 5.834147 4.872590 2.128720 43 H 2.451874 6.814860 11.087157 6.080700 6.626974 44 H 7.964947 5.994902 6.593049 4.683887 3.127289 45 H 4.425599 8.703538 12.638373 6.989416 8.069808 46 H 4.903149 7.428997 10.097017 3.919962 6.111219 47 H 6.776312 10.866638 14.499147 8.468288 9.795876 48 H 7.116029 9.895846 12.363540 6.198584 8.278517 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614296 10.952186 13.042245 0.000000 10 C 3.211705 2.970009 4.411940 10.371289 0.000000 11 C 2.487818 4.469242 5.834309 10.045478 1.555651 12 C 3.587116 2.427380 3.601532 10.452253 1.547717 13 C 4.647114 3.294489 4.151135 11.795441 1.531810 14 C 2.991779 5.402364 6.896310 10.060883 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513732 4.081591 4.241382 12.908623 2.561756 17 C 5.450166 3.621610 4.528108 12.159089 2.551089 18 C 1.380554 6.096120 7.849050 6.862727 4.403861 19 C 6.839336 4.972238 4.701323 14.199099 3.854723 20 C 6.787394 4.590340 4.962821 13.509895 3.842218 21 C 6.098007 2.198852 1.322498 12.508956 3.526196 22 C 2.315602 6.491698 7.944691 7.762483 4.759486 23 C 7.360846 5.159134 5.023246 14.444963 4.320940 24 C 2.460231 6.870946 8.786197 5.387842 5.524903 25 C 6.530379 1.322040 1.355434 12.104115 4.072654 26 C 3.739465 8.069656 9.897524 4.831486 6.813951 27 C 2.841046 6.692189 8.788908 4.832756 5.585314 28 C 4.877473 8.960718 10.877330 3.508941 7.919123 29 C 4.225330 7.738560 9.875834 3.509230 6.886058 30 C 5.070407 8.811851 10.866640 2.596025 7.949318 31 C 6.474459 9.970752 12.051244 1.157967 9.279316 32 H 3.328553 4.934364 5.913741 10.940665 2.140959 33 H 3.029903 2.720543 4.205143 9.479767 2.159223 34 H 3.991333 3.302339 3.914612 11.058578 2.200556 35 H 2.749360 5.335501 7.093313 9.268034 2.809227 36 H 4.031439 5.490576 6.787805 11.022008 2.768252 37 H 3.215797 6.408758 7.849083 10.085462 3.494241 38 H 3.796406 2.055595 4.153760 9.735440 1.936663 39 H 5.212443 3.579650 4.910913 11.445208 2.724057 40 H 7.582248 5.775339 5.182111 15.049412 4.715371 41 H 7.523893 5.205754 5.608559 13.909859 4.717778 42 H 6.396923 3.226252 2.154750 13.064565 3.916325 43 H 3.358377 7.322044 8.671752 7.725765 5.769963 44 H 7.264270 2.101882 2.150719 12.353633 4.910880 45 H 4.092155 8.462343 10.132165 5.636001 7.099749 46 H 2.468007 5.925749 8.084791 5.652461 4.800880 47 H 5.842483 9.918382 11.772773 3.488053 8.900786 48 H 4.860692 7.885697 10.086139 3.488010 7.219967 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061490 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845133 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888084 18 C 3.670709 4.420314 5.879356 4.269423 2.216284 19 C 4.441564 4.372761 2.449539 4.858506 5.828229 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797852 2.528162 3.431150 6.003466 5.391945 22 C 3.914168 4.502751 6.160767 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164621 6.511820 24 C 4.939293 5.566482 7.018201 5.311193 3.584966 25 C 5.598211 3.473441 4.010618 6.515594 6.179347 26 C 6.158886 6.712938 8.315887 6.568135 4.720251 27 C 5.223231 5.816046 7.022132 5.362530 4.126425 28 C 7.353565 7.851411 9.420745 7.641881 5.971157 29 C 6.586500 7.097319 8.296130 6.629287 5.512090 30 C 7.536131 8.018048 9.411329 7.667402 6.300801 31 C 8.920029 9.355711 10.719817 8.979340 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640852 34 H 2.721354 1.089914 2.897964 4.203898 3.029675 35 H 2.159930 4.169747 3.512967 1.090458 2.735953 36 H 2.170102 4.239929 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764320 3.749636 39 H 3.732503 3.917612 2.133168 3.573574 4.907364 40 H 5.160208 5.044358 3.426037 5.651296 6.478715 41 H 5.602443 5.736751 3.423540 5.338563 6.998339 42 H 4.941582 2.861129 3.751511 6.230575 5.525937 43 H 4.949067 5.360530 7.157289 5.826009 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334217 6.884756 8.582907 6.862439 4.839421 46 H 4.577728 5.205548 6.170075 4.620207 3.725585 47 H 8.291224 8.760358 10.408987 8.610907 6.866590 48 H 7.057966 7.533662 8.547086 6.969730 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767393 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400277 4.187314 6.864858 4.128046 4.807189 22 C 6.649514 7.246369 1.368321 8.004903 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908618 7.745532 1.475053 9.256211 9.116748 25 C 4.532538 4.156461 7.381288 5.129664 4.788949 26 C 9.123753 9.106422 2.508174 10.485427 10.473452 27 C 8.096024 7.515079 2.483990 9.392791 8.887789 28 C 10.319316 10.100453 3.778964 11.672531 11.479005 29 C 9.419315 8.686436 3.763418 10.697804 10.046577 30 C 10.451201 9.912553 4.266726 11.768524 11.285612 31 C 11.805132 11.138223 5.704768 13.107072 12.500011 32 H 2.765452 3.843346 4.315226 3.984444 4.807861 33 H 4.122917 4.471169 3.654312 5.449174 5.722865 34 H 2.942333 4.211024 4.673911 4.230574 5.211023 35 H 4.556169 3.776748 4.068854 5.573202 4.937103 36 H 3.387603 2.956001 5.334733 4.162764 3.802221 37 H 4.577963 4.587845 4.291167 5.535419 5.539267 38 H 3.963751 2.855141 4.915689 5.014316 4.169085 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333107 4.694765 7.089085 3.995695 5.206077 43 H 7.564731 8.281334 2.213397 8.911502 9.543471 44 H 5.406871 4.676018 8.122755 5.876324 5.191868 45 H 9.247610 9.498333 2.735499 10.612419 10.840044 46 H 7.326555 6.549352 2.672384 8.578563 7.911234 47 H 11.255775 11.134140 4.655524 12.617841 12.511318 48 H 9.758307 8.770110 4.633547 10.981262 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757430 8.824173 0.000000 24 C 7.927860 2.536964 9.767617 0.000000 25 C 2.091005 7.699705 5.218978 8.157897 0.000000 26 C 9.012351 3.023582 11.071413 1.401236 9.323939 27 C 8.091266 3.766459 9.712855 1.400757 7.972805 28 C 10.087381 4.405309 12.173987 2.421843 10.196560 29 C 9.271151 4.947946 10.947643 2.421762 8.973005 30 C 10.203532 5.203662 12.117464 2.791817 10.036407 31 C 11.465263 6.617544 13.394554 4.229876 11.154528 32 H 4.770394 4.231079 4.835992 5.697104 5.925030 33 H 3.246456 3.814689 6.102482 4.684875 3.888326 34 H 2.643254 4.438594 5.189352 5.964076 4.134463 35 H 6.320720 4.867870 5.699456 4.860009 6.509971 36 H 5.985851 5.798783 4.305970 6.373705 6.460860 37 H 6.875738 4.679299 5.931986 5.331556 7.535597 38 H 3.771418 5.620949 5.059965 5.619229 3.252220 39 H 4.683148 7.216729 3.372613 7.354131 4.242481 40 H 4.579184 8.521086 2.162894 9.984514 5.827206 41 H 5.644802 9.388122 2.141289 9.781831 5.304578 42 H 1.081180 6.856178 4.882336 8.266386 3.151920 43 H 7.552456 1.079888 9.794427 2.941802 8.485322 44 H 3.135258 8.549841 5.752523 8.770803 1.080467 45 H 9.158587 2.728238 11.316551 2.161788 9.692205 46 H 7.444944 4.029834 8.801539 2.146367 7.210098 47 H 10.962602 5.069665 13.168889 3.406335 11.134033 48 H 9.599376 5.890125 11.099444 3.406529 9.075804 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805972 6.151118 8.075781 7.530094 8.391203 33 H 5.786703 4.960632 6.884721 6.204514 7.063376 34 H 6.995802 6.429906 8.227349 7.750824 8.559056 35 H 6.180078 4.658345 7.120028 5.841431 6.973976 36 H 7.649625 6.346217 8.706515 7.581290 8.675812 37 H 6.462053 5.534741 7.555410 6.775304 7.690960 38 H 6.958634 5.260763 7.820186 6.349949 7.554595 39 H 8.744976 6.944584 9.631076 8.024004 9.310155 40 H 11.155494 10.227867 12.390981 11.559710 12.575285 41 H 11.163008 9.422682 12.094971 10.502529 11.794163 42 H 9.281078 8.591466 10.435893 9.826170 10.682566 43 H 2.917288 4.303894 4.247986 5.302272 5.277666 44 H 9.943482 8.441680 10.715202 9.332757 10.435027 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388667 3.331490 0.000000 34 H 9.937539 2.564121 1.782712 0.000000 35 H 8.222570 3.061683 4.264261 4.697650 0.000000 36 H 9.960143 2.503630 4.746087 4.523810 1.777639 37 H 9.003571 2.488678 4.907937 4.832003 1.774801 38 H 8.734628 4.038609 2.564731 3.506023 3.447964 39 H 10.467110 4.296937 4.513389 4.671073 3.444030 40 H 13.940322 4.520140 6.127556 4.696905 6.459988 41 H 12.944522 5.781679 6.577703 6.218660 5.487909 42 H 11.991086 4.678807 3.637617 2.535338 6.706588 43 H 6.619895 5.167465 4.629966 5.200450 5.930451 44 H 11.464897 6.865114 4.777785 5.186223 7.124156 45 H 4.587564 6.826788 5.993649 7.001256 6.635633 46 H 4.601497 5.589858 4.455227 5.929010 3.817751 47 H 2.673790 8.951758 7.780651 9.068279 8.134828 48 H 2.673133 8.066155 6.689114 8.290258 6.069990 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799586 0.000000 39 H 3.088035 4.628121 2.393980 0.000000 40 H 4.983759 6.205704 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207367 6.992189 4.582395 5.347797 4.209578 43 H 6.843340 5.656717 6.599132 8.271685 9.361410 44 H 7.147115 8.296637 3.769569 4.604002 6.602420 45 H 7.949953 6.661653 7.480032 9.249019 11.194643 46 H 5.529146 4.944755 4.338125 5.922139 9.465291 47 H 9.687173 8.461103 8.855011 10.690906 13.299182 48 H 7.836252 7.198970 6.441399 8.002398 11.899756 41 42 43 44 45 41 H 0.000000 42 H 6.129730 0.000000 43 H 10.430335 7.506888 0.000000 44 H 5.508109 4.168238 9.338755 0.000000 45 H 11.601074 9.305410 2.268927 10.391047 0.000000 46 H 8.400478 8.012560 4.772798 7.647478 4.294946 47 H 13.148250 11.264327 4.704706 11.663109 2.461868 48 H 10.447026 10.245093 6.322047 9.320885 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875181634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000614 -0.000003154 -0.000001957 2 9 0.000000403 -0.000002438 -0.000000333 3 9 -0.000000207 0.000001265 0.000000228 4 8 -0.000000258 0.000001430 0.000000638 5 7 -0.000000013 -0.000001140 0.000002984 6 7 0.000000072 -0.000000193 -0.000001459 7 7 -0.000000265 0.000000275 0.000003877 8 7 -0.000000169 -0.000001285 0.000005062 9 7 -0.000000376 0.000002744 -0.000000599 10 6 -0.000000012 0.000000020 0.000000160 11 6 0.000000182 -0.000000451 -0.000001598 12 6 0.000000149 -0.000001408 0.000001402 13 6 -0.000000050 0.000000350 0.000000182 14 6 0.000000014 0.000001025 -0.000002789 15 6 0.000000282 -0.000001081 -0.000001640 16 6 0.000000134 -0.000000880 -0.000000076 17 6 -0.000000335 0.000001932 0.000000470 18 6 0.000000258 -0.000001122 -0.000001551 19 6 0.000000101 -0.000000627 -0.000000058 20 6 -0.000000385 0.000002257 0.000000494 21 6 0.000000071 -0.000002009 0.000003733 22 6 0.000000532 -0.000002775 -0.000001752 23 6 -0.000000168 0.000000975 0.000000203 24 6 0.000000147 -0.000000303 -0.000001344 25 6 -0.000000290 0.000000109 0.000005104 26 6 0.000000334 -0.000001092 -0.000001678 27 6 -0.000000126 0.000001317 -0.000000863 28 6 0.000000155 -0.000000289 -0.000001603 29 6 -0.000000164 0.000002089 -0.000000572 30 6 -0.000000096 0.000001288 -0.000000984 31 6 -0.000000475 0.000002056 -0.000000652 32 1 0.000000348 -0.000001424 -0.000002010 33 1 0.000000124 -0.000001433 0.000001577 34 1 0.000000343 -0.000002589 0.000000940 35 1 -0.000000167 0.000002008 -0.000002403 36 1 -0.000000060 0.000001487 -0.000002799 37 1 0.000000144 0.000000666 -0.000004049 38 1 -0.000000360 0.000001539 0.000001824 39 1 -0.000000497 0.000002919 0.000000673 40 1 0.000000267 -0.000001618 -0.000000270 41 1 -0.000000585 0.000003484 0.000000701 42 1 0.000000284 -0.000003156 0.000003239 43 1 0.000000706 -0.000003749 -0.000001876 44 1 -0.000000537 0.000001040 0.000006049 45 1 0.000000495 -0.000002368 -0.000002111 46 1 -0.000000282 0.000001937 -0.000000566 47 1 0.000000236 -0.000000972 -0.000001758 48 1 -0.000000522 0.000003346 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001654 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 0.000000038 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 66 DE= 6.00D-11 DEPred=-1.86D-12 R=-3.23D+01 Trust test=-3.23D+01 RLast= 1.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00271 0.00384 0.00489 0.00566 Eigenvalues --- 0.00901 0.00938 0.01282 0.01481 0.01514 Eigenvalues --- 0.01593 0.01837 0.01937 0.02094 0.02110 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02200 Eigenvalues --- 0.02202 0.02207 0.02214 0.02237 0.02246 Eigenvalues --- 0.02272 0.02278 0.02285 0.02334 0.02470 Eigenvalues --- 0.02485 0.02514 0.02632 0.02808 0.04059 Eigenvalues --- 0.04881 0.05164 0.05278 0.05640 0.05651 Eigenvalues --- 0.05719 0.05840 0.06738 0.06928 0.07134 Eigenvalues --- 0.07832 0.08429 0.08493 0.09238 0.12565 Eigenvalues --- 0.14349 0.14951 0.15829 0.15933 0.15977 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16065 0.16113 0.16275 0.17291 Eigenvalues --- 0.17467 0.19674 0.20442 0.21061 0.22027 Eigenvalues --- 0.22496 0.22728 0.23406 0.23935 0.24085 Eigenvalues --- 0.24345 0.24452 0.24898 0.24997 0.25054 Eigenvalues --- 0.25364 0.25516 0.25984 0.27018 0.27613 Eigenvalues --- 0.28365 0.29305 0.29756 0.30673 0.31498 Eigenvalues --- 0.32673 0.33704 0.33889 0.34098 0.34534 Eigenvalues --- 0.34564 0.34620 0.34653 0.35009 0.35152 Eigenvalues --- 0.35463 0.35482 0.35535 0.35580 0.35630 Eigenvalues --- 0.35678 0.35749 0.35941 0.36083 0.36345 Eigenvalues --- 0.37135 0.39700 0.40625 0.42136 0.42464 Eigenvalues --- 0.43074 0.43392 0.44448 0.45917 0.46232 Eigenvalues --- 0.46729 0.46851 0.47305 0.47535 0.47695 Eigenvalues --- 0.48048 0.49050 0.49652 0.50770 0.52537 Eigenvalues --- 0.53062 0.53329 0.54897 0.56839 0.60718 Eigenvalues --- 0.63684 0.66565 1.29300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.81149616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43820 0.56180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 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D96 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 -0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 -0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 -0.00000 0.00000 0.00000 -3.12009 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12402 -0.00000 -0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 -0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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 0.000005 0.000004 NO Predicted change in Energy=-2.604244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554414 2.612624 2 9 0 -3.554102 -0.918735 1.742615 3 9 0 -6.940548 -0.985285 -1.485633 4 8 0 -0.784114 0.303294 -1.225335 5 7 0 -2.199459 2.004273 0.782224 6 7 0 1.568147 -1.038737 0.239123 7 7 0 -1.991276 2.741560 -0.328103 8 7 0 -3.824345 3.467293 0.764387 9 7 0 8.693688 0.786822 -1.728489 10 6 0 -1.506138 -0.181090 -0.119024 11 6 0 -0.868132 -1.540064 0.288641 12 6 0 -1.384154 0.833186 1.043641 13 6 0 -2.976525 -0.398004 -0.489637 14 6 0 -0.782426 -2.491886 -0.907132 15 6 0 0.497501 -1.352354 0.898685 16 6 0 -3.934369 -0.761361 0.455059 17 6 0 -3.421658 -0.240923 -1.802847 18 6 0 2.667398 -0.934174 1.067762 19 6 0 -5.270292 -0.964679 0.156702 20 6 0 -4.753944 -0.436115 -2.156021 21 6 0 -3.301360 2.439533 1.411843 22 6 0 2.413736 -1.176037 2.390434 23 6 0 -5.653381 -0.794682 -1.165159 24 6 0 3.971995 -0.574262 0.481015 25 6 0 -2.989385 3.607820 -0.294053 26 6 0 5.156449 -0.667362 1.223891 27 6 0 4.031426 -0.129727 -0.846003 28 6 0 6.373275 -0.316155 0.661447 29 6 0 5.243935 0.222478 -1.419592 30 6 0 6.418294 0.131054 -0.664583 31 6 0 7.678709 0.494309 -1.253999 32 1 0 -1.521197 -1.971801 1.054362 33 1 0 -0.339196 1.142133 1.125794 34 1 0 -1.713610 0.407260 1.991247 35 1 0 -0.121856 -2.073039 -1.666943 36 1 0 -1.771678 -2.650008 -1.342607 37 1 0 -0.383980 -3.456963 -0.587146 38 1 0 -1.023635 1.239208 -1.344017 39 1 0 -2.696366 0.033103 -2.559919 40 1 0 -5.980225 -1.242323 0.925511 41 1 0 -5.096639 -0.315173 -3.176435 42 1 0 -3.668935 1.986835 2.322284 43 1 0 3.092688 -1.145370 3.229625 44 1 0 -3.111373 4.364553 -1.055554 45 1 0 5.134158 -1.028237 2.246408 46 1 0 3.113971 -0.062327 -1.418619 47 1 0 7.288018 -0.391351 1.238413 48 1 0 5.287271 0.568741 -2.446106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533278 4.239683 6.295226 0.000000 5 N 4.974419 3.361753 6.046367 2.987779 0.000000 6 N 2.561299 5.339693 8.681908 3.078768 4.873369 7 N 5.886136 4.486430 6.302740 2.864858 1.348984 8 N 7.043158 4.501910 5.882071 4.817976 2.186549 9 N 9.345890 12.843903 15.736222 9.503457 11.244844 10 C 3.802859 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569220 2.875146 6.370053 2.406052 1.450692 13 C 4.988723 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144653 6.366080 2.813234 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307447 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258013 9.941582 4.324645 5.692302 19 C 6.533478 2.337207 2.342529 4.862466 4.316940 20 C 7.371679 4.107542 2.352072 4.143966 4.595016 21 C 5.818029 3.383970 5.776542 4.225489 1.341662 22 C 1.715563 6.008408 10.127335 5.048609 5.829432 23 C 7.477916 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638876 11.095956 5.128578 6.695253 25 C 7.008540 4.995660 6.174801 4.080491 2.086557 26 C 4.699586 8.729602 12.400803 6.498551 7.838500 27 C 4.972449 8.053801 11.023852 4.849828 6.784468 28 C 6.074762 10.004241 13.502428 7.427778 8.882046 29 C 6.290034 9.418459 12.244373 6.031720 7.964101 30 C 6.756560 10.312387 13.430524 7.226257 8.936882 31 C 8.190391 11.711210 14.695766 8.465027 10.198255 32 H 2.790079 2.390678 6.065818 3.303992 4.042680 33 H 3.267999 3.868238 7.411025 2.535628 2.078918 34 H 3.213950 2.281992 6.430300 3.349803 2.061125 35 H 4.399200 4.973712 6.907289 2.506104 5.190311 36 H 4.819697 3.961431 5.432216 3.116252 5.134222 37 H 3.893076 4.681886 7.064350 3.834961 5.915762 38 H 5.159818 4.537320 6.322838 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950553 2.580395 2.608046 5.832207 4.985490 41 H 8.324264 5.190448 2.589954 4.773590 5.426275 42 H 5.674332 2.965053 5.834139 4.872587 2.128720 43 H 2.451874 6.814865 11.087159 6.080698 6.626978 44 H 7.964946 5.994905 6.593050 4.683886 3.127289 45 H 4.425599 8.703542 12.638373 6.989415 8.069813 46 H 4.903149 7.428999 10.097014 3.919962 6.111226 47 H 6.776312 10.866642 14.499147 8.468288 9.795884 48 H 7.116029 9.895849 12.363537 6.198585 8.278526 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046926 2.253966 0.000000 9 N 7.614296 10.952193 13.042258 0.000000 10 C 3.211706 2.970010 4.411938 10.371291 0.000000 11 C 2.487817 4.469242 5.834307 10.045477 1.555651 12 C 3.587119 2.427380 3.601532 10.452261 1.547717 13 C 4.647114 3.294491 4.151132 11.795441 1.531810 14 C 2.991778 5.402365 6.896308 10.060879 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513733 4.081594 4.241380 12.908624 2.561756 17 C 5.450165 3.621611 4.528102 12.159087 2.551089 18 C 1.380554 6.096122 7.849055 6.862727 4.403862 19 C 6.839337 4.972241 4.701321 14.199100 3.854723 20 C 6.787393 4.590342 4.962815 13.509892 3.842218 21 C 6.098011 2.198852 1.322498 12.508969 3.526194 22 C 2.315602 6.491698 7.944696 7.762483 4.759487 23 C 7.360845 5.159136 5.023241 14.444961 4.320940 24 C 2.460231 6.870950 8.786204 5.387842 5.524905 25 C 6.530381 1.322040 1.355434 12.104125 4.072653 26 C 3.739465 8.069659 9.897533 4.831486 6.813952 27 C 2.841046 6.692194 8.788916 4.832756 5.585316 28 C 4.877473 8.960723 10.877340 3.508941 7.919124 29 C 4.225330 7.738566 9.875843 3.509230 6.886060 30 C 5.070406 8.811857 10.866650 2.596025 7.949320 31 C 6.474459 9.970759 12.051256 1.157967 9.279318 32 H 3.328553 4.934364 5.913739 10.940664 2.140959 33 H 3.029907 2.720542 4.205144 9.479777 2.159223 34 H 3.991338 3.302339 3.914612 11.058588 2.200556 35 H 2.749359 5.335502 7.093311 9.268031 2.809227 36 H 4.031439 5.490578 6.787800 11.022005 2.768253 37 H 3.215796 6.408759 7.849081 10.085457 3.494241 38 H 3.796406 2.055595 4.153758 9.735442 1.936663 39 H 5.212442 3.579650 4.910907 11.445205 2.724058 40 H 7.582248 5.775343 5.182110 15.049414 4.715371 41 H 7.523892 5.205755 5.608552 13.909854 4.717778 42 H 6.396927 3.226252 2.154750 13.064580 3.916322 43 H 3.358377 7.322045 8.671758 7.725766 5.769964 44 H 7.264271 2.101882 2.150719 12.353641 4.910880 45 H 4.092156 8.462345 10.132173 5.636001 7.099750 46 H 2.468007 5.925754 8.084798 5.652461 4.800881 47 H 5.842483 9.918387 11.772783 3.488052 8.900788 48 H 4.860691 7.885704 10.086149 3.488010 7.219969 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061489 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845130 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420318 5.879357 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858502 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431146 6.003463 5.391946 22 C 3.914168 4.502754 6.160768 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164619 6.511820 24 C 4.939292 5.566488 7.018202 5.311191 3.584966 25 C 5.598210 3.473441 4.010617 6.515593 6.179347 26 C 6.158886 6.712944 8.315888 6.568134 4.720251 27 C 5.223231 5.816052 7.022133 5.362528 4.126425 28 C 7.353565 7.851418 9.420746 7.641878 5.971157 29 C 6.586500 7.097327 8.296130 6.629285 5.512090 30 C 7.536131 8.018055 9.411330 7.667400 6.300801 31 C 8.920028 9.355719 10.719817 8.979337 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640854 34 H 2.721354 1.089914 2.897964 4.203898 3.029678 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764321 3.749634 39 H 3.732504 3.917612 2.133168 3.573576 4.907364 40 H 5.160208 5.044359 3.426038 5.651292 6.478716 41 H 5.602444 5.736751 3.423540 5.338562 6.998339 42 H 4.941580 2.861129 3.751505 6.230570 5.525940 43 H 4.949067 5.360533 7.157291 5.826008 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037474 45 H 6.334217 6.884761 8.582908 6.862437 4.839421 46 H 4.577728 5.205555 6.170075 4.620205 3.725585 47 H 8.291224 8.760365 10.408988 8.610905 6.866590 48 H 7.057966 7.533669 8.547086 6.969727 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400274 4.187308 6.864864 4.128042 4.807183 22 C 6.649517 7.246369 1.368321 8.004906 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745531 1.475053 9.256213 9.116746 25 C 4.532539 4.156459 7.381290 5.129665 4.788947 26 C 9.123755 9.106421 2.508174 10.485428 10.473451 27 C 8.096025 7.515077 2.483990 9.392791 8.887787 28 C 10.319319 10.100452 3.778964 11.672532 11.479004 29 C 9.419316 8.686434 3.763418 10.697804 10.046575 30 C 10.451203 9.912551 4.266726 11.768525 11.285609 31 C 11.805133 11.138221 5.704768 13.107073 12.500008 32 H 2.765452 3.843348 4.315226 3.984445 4.807863 33 H 4.122917 4.471169 3.654317 5.449174 5.722864 34 H 2.942333 4.211024 4.673917 4.230574 5.211022 35 H 4.556166 3.776746 4.068853 5.573198 4.937101 36 H 3.387598 2.956001 5.334732 4.162759 3.802220 37 H 4.577960 4.587845 4.291165 5.535416 5.539267 38 H 3.963752 2.855141 4.915688 5.014317 4.169085 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333102 4.694758 7.089093 3.995688 5.206069 43 H 7.564735 8.281334 2.213397 8.911506 9.543472 44 H 5.406873 4.676017 8.122756 5.876326 5.191867 45 H 9.247612 9.498332 2.735499 10.612421 10.840044 46 H 7.326556 6.549350 2.672384 8.578563 7.911231 47 H 11.255777 11.134139 4.655524 12.617842 12.511317 48 H 9.758308 8.770107 4.633547 10.981262 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757425 8.824175 0.000000 24 C 7.927868 2.536964 9.767617 0.000000 25 C 2.091005 7.699707 5.218978 8.157902 0.000000 26 C 9.012361 3.023582 11.071413 1.401236 9.323945 27 C 8.091274 3.766459 9.712854 1.400757 7.972810 28 C 10.087392 4.405309 12.173987 2.421843 10.196567 29 C 9.271161 4.947946 10.947642 2.421762 8.973012 30 C 10.203543 5.203662 12.117463 2.791817 10.036415 31 C 11.465275 6.617544 13.394552 4.229876 11.154537 32 H 4.770392 4.231079 4.835993 5.697104 5.925029 33 H 3.246457 3.814691 6.102482 4.684882 3.888326 34 H 2.643255 4.438600 5.189351 5.964084 4.134463 35 H 6.320718 4.867869 5.699453 4.860007 6.509970 36 H 5.985846 5.798783 4.305966 6.373704 6.460859 37 H 6.875735 4.679298 5.931983 5.331553 7.535596 38 H 3.771416 5.620948 5.059966 5.619229 3.252219 39 H 4.683142 7.216728 3.372613 7.354129 4.242478 40 H 4.579182 8.521090 2.162894 9.984516 5.827208 41 H 5.644796 9.388123 2.141289 9.781829 5.304575 42 H 1.081180 6.856187 4.882328 8.266396 3.151920 43 H 7.552464 1.079888 9.794429 2.941802 8.485325 44 H 3.135258 8.549842 5.752524 8.770806 1.080467 45 H 9.158596 2.728238 11.316552 2.161788 9.692209 46 H 7.444951 4.029835 8.801537 2.146367 7.210103 47 H 10.962614 5.069665 13.168889 3.406335 11.134039 48 H 9.599386 5.890125 11.099442 3.406529 9.075812 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805972 6.151117 8.075781 7.530094 8.391203 33 H 5.786710 4.960641 6.884729 6.204523 7.063385 34 H 6.995810 6.429914 8.227358 7.750833 8.559065 35 H 6.180076 4.658343 7.120026 5.841429 6.973974 36 H 7.649623 6.346216 8.706513 7.581288 8.675809 37 H 6.462050 5.534738 7.555406 6.775300 7.690956 38 H 6.958634 5.260765 7.820186 6.349951 7.554597 39 H 8.744974 6.944582 9.631074 8.024001 9.310152 40 H 11.155497 10.227868 12.390984 11.559711 12.575286 41 H 11.163006 9.422679 12.094968 10.502525 11.794159 42 H 9.281090 8.591475 10.435906 9.826182 10.682579 43 H 2.917288 4.303894 4.247986 5.302272 5.277667 44 H 9.943485 8.441685 10.715207 9.332763 10.435033 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388677 3.331488 0.000000 34 H 9.937548 2.564119 1.782712 0.000000 35 H 8.222567 3.061683 4.264264 4.697651 0.000000 36 H 9.960141 2.503630 4.746087 4.523809 1.777639 37 H 9.003567 2.488678 4.907938 4.832003 1.774801 38 H 8.734630 4.038609 2.564731 3.506023 3.447965 39 H 10.467107 4.296939 4.513389 4.671073 3.444030 40 H 13.940324 4.520140 6.127556 4.696905 6.459984 41 H 12.944518 5.781681 6.577702 6.218660 5.487907 42 H 11.991100 4.678804 3.637619 2.535338 6.706585 43 H 6.619896 5.167465 4.629968 5.200456 5.930450 44 H 11.464905 6.865113 4.777785 5.186223 7.124156 45 H 4.587564 6.826788 5.993654 7.001263 6.635631 46 H 4.601497 5.589858 4.455236 5.929017 3.817749 47 H 2.673790 8.951757 7.780659 9.068288 8.134826 48 H 2.673132 8.066155 6.689124 8.290266 6.069987 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088039 4.628123 2.393980 0.000000 40 H 4.983753 6.205700 5.989703 4.955669 0.000000 41 H 4.457549 6.227713 4.728976 2.502538 4.297242 42 H 6.207361 6.992185 4.582393 5.347791 4.209572 43 H 6.843340 5.656715 6.599131 8.271685 9.361415 44 H 7.147115 8.296637 3.769568 4.603999 6.602423 45 H 7.949952 6.661651 7.480031 9.249018 11.194646 46 H 5.529145 4.944752 4.338127 5.922136 9.465291 47 H 9.687171 8.461099 8.855012 10.690904 13.299185 48 H 7.836250 7.198966 6.441401 8.002395 11.899757 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.430335 7.506898 0.000000 44 H 5.508108 4.168238 9.338757 0.000000 45 H 11.601072 9.305421 2.268928 10.391050 0.000000 46 H 8.400474 8.012567 4.772798 7.647482 4.294946 47 H 13.148247 11.264340 4.704706 11.663114 2.461868 48 H 10.447022 10.245104 6.322048 9.320892 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874012137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000621 -0.000003165 -0.000001942 2 9 0.000000399 -0.000002416 -0.000000334 3 9 -0.000000223 0.000001277 0.000000233 4 8 -0.000000274 0.000001417 0.000000632 5 7 -0.000000020 -0.000001160 0.000002992 6 7 0.000000086 -0.000000211 -0.000001469 7 7 -0.000000317 0.000000149 0.000003814 8 7 -0.000000073 -0.000001188 0.000005133 9 7 -0.000000372 0.000002788 -0.000000580 10 6 -0.000000012 -0.000000009 0.000000197 11 6 0.000000155 -0.000000424 -0.000001607 12 6 0.000000124 -0.000001413 0.000001396 13 6 -0.000000088 0.000000346 0.000000201 14 6 0.000000010 0.000001028 -0.000002792 15 6 0.000000282 -0.000001096 -0.000001655 16 6 0.000000161 -0.000000876 -0.000000095 17 6 -0.000000320 0.000001913 0.000000481 18 6 0.000000274 -0.000001128 -0.000001514 19 6 0.000000091 -0.000000604 -0.000000072 20 6 -0.000000366 0.000002259 0.000000476 21 6 0.000000124 -0.000001994 0.000003724 22 6 0.000000539 -0.000002775 -0.000001769 23 6 -0.000000167 0.000000972 0.000000237 24 6 0.000000127 -0.000000314 -0.000001361 25 6 -0.000000368 0.000000115 0.000005098 26 6 0.000000331 -0.000001119 -0.000001673 27 6 -0.000000137 0.000001318 -0.000000867 28 6 0.000000161 -0.000000284 -0.000001598 29 6 -0.000000184 0.000002096 -0.000000564 30 6 -0.000000077 0.000001307 -0.000000973 31 6 -0.000000466 0.000002023 -0.000000678 32 1 0.000000352 -0.000001429 -0.000002024 33 1 0.000000121 -0.000001419 0.000001576 34 1 0.000000350 -0.000002586 0.000000924 35 1 -0.000000162 0.000002010 -0.000002407 36 1 -0.000000053 0.000001485 -0.000002793 37 1 0.000000151 0.000000669 -0.000004053 38 1 -0.000000348 0.000001548 0.000001818 39 1 -0.000000494 0.000002895 0.000000664 40 1 0.000000269 -0.000001604 -0.000000265 41 1 -0.000000588 0.000003478 0.000000692 42 1 0.000000299 -0.000003133 0.000003250 43 1 0.000000702 -0.000003733 -0.000001883 44 1 -0.000000540 0.000001033 0.000006045 45 1 0.000000494 -0.000002374 -0.000002114 46 1 -0.000000280 0.000001935 -0.000000563 47 1 0.000000236 -0.000000968 -0.000001752 48 1 -0.000000527 0.000003360 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000048 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 67 DE= 1.46D-11 DEPred=-2.60D-12 R=-5.59D+00 Trust test=-5.59D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00268 0.00406 0.00508 0.00575 Eigenvalues --- 0.00908 0.00934 0.01273 0.01470 0.01512 Eigenvalues --- 0.01591 0.01840 0.01938 0.02094 0.02109 Eigenvalues --- 0.02147 0.02154 0.02186 0.02188 0.02200 Eigenvalues --- 0.02202 0.02207 0.02213 0.02238 0.02245 Eigenvalues --- 0.02273 0.02276 0.02284 0.02336 0.02460 Eigenvalues --- 0.02489 0.02512 0.02623 0.02806 0.04059 Eigenvalues --- 0.04878 0.05170 0.05278 0.05641 0.05653 Eigenvalues --- 0.05719 0.05833 0.06744 0.06910 0.07037 Eigenvalues --- 0.07821 0.08422 0.08486 0.09238 0.12557 Eigenvalues --- 0.14340 0.14875 0.15859 0.15931 0.15970 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16018 0.16066 0.16117 0.16268 0.17295 Eigenvalues --- 0.17492 0.19506 0.20407 0.21114 0.22030 Eigenvalues --- 0.22504 0.22742 0.23410 0.23939 0.24092 Eigenvalues --- 0.24344 0.24515 0.24892 0.24997 0.25064 Eigenvalues --- 0.25372 0.25499 0.25984 0.26987 0.27641 Eigenvalues --- 0.28327 0.29291 0.29736 0.30705 0.31475 Eigenvalues --- 0.32713 0.33718 0.33906 0.34097 0.34546 Eigenvalues --- 0.34563 0.34621 0.34672 0.35013 0.35125 Eigenvalues --- 0.35466 0.35485 0.35530 0.35577 0.35628 Eigenvalues --- 0.35682 0.35745 0.35943 0.36083 0.36348 Eigenvalues --- 0.37152 0.39636 0.40613 0.42135 0.42450 Eigenvalues --- 0.43004 0.43364 0.44390 0.45941 0.46145 Eigenvalues --- 0.46721 0.46848 0.47322 0.47528 0.47695 Eigenvalues --- 0.48048 0.48907 0.49661 0.50719 0.52561 Eigenvalues --- 0.53085 0.53325 0.54891 0.56833 0.60623 Eigenvalues --- 0.63730 0.66490 1.29340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.73955785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19391023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00625 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00001 0.00001 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00000 0.00000 3.12639 D5 -2.89691 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D6 -0.81805 -0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30440 D8 3.02888 0.00000 0.00000 0.00000 0.00000 3.02888 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00001 0.00001 -1.02037 D11 1.05646 0.00000 0.00000 0.00001 0.00001 1.05647 D12 3.12623 0.00000 0.00000 0.00001 0.00001 3.12623 D13 1.96553 0.00000 0.00000 0.00001 0.00001 1.96554 D14 -2.24082 0.00000 0.00000 0.00001 0.00001 -2.24081 D15 -0.17105 0.00000 0.00000 0.00001 0.00001 -0.17104 D16 -0.02011 -0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 -0.00000 -0.00000 -3.01893 D19 0.12948 -0.00000 0.00000 -0.00000 -0.00000 0.12948 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00001 -0.00001 3.13943 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D30 -0.92497 0.00000 0.00000 0.00001 0.00001 -0.92496 D31 1.22748 0.00000 0.00000 0.00001 0.00001 1.22748 D32 -3.00604 -0.00000 0.00000 0.00001 0.00001 -3.00603 D33 -2.99101 0.00000 0.00000 0.00001 0.00001 -2.99100 D34 -0.83857 0.00000 0.00000 0.00001 0.00001 -0.83856 D35 1.21110 0.00000 0.00000 0.00001 0.00001 1.21111 D36 1.16896 0.00000 0.00000 0.00001 0.00001 1.16897 D37 -2.96178 0.00000 0.00000 0.00001 0.00001 -2.96177 D38 -0.91211 -0.00000 0.00000 0.00001 0.00001 -0.91210 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04126 D49 0.10202 0.00000 0.00000 0.00000 0.00000 0.10202 D50 1.18382 0.00000 0.00000 0.00000 0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20834 0.00000 0.00000 0.00000 0.00000 2.20834 D54 1.10698 -0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 -0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06128 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D61 1.05449 0.00000 0.00000 0.00000 0.00000 1.05450 D62 -1.03828 0.00000 0.00000 0.00000 0.00000 -1.03827 D63 1.86206 -0.00000 0.00000 -0.00000 -0.00000 1.86206 D64 -1.28187 0.00000 0.00000 0.00000 0.00000 -1.28187 D65 -2.25745 -0.00000 0.00000 -0.00000 -0.00000 -2.25745 D66 0.88181 0.00000 0.00000 0.00001 0.00001 0.88181 D67 -0.17285 -0.00000 0.00000 0.00000 0.00000 -0.17285 D68 2.96641 0.00000 0.00000 0.00001 0.00001 2.96641 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95571 -0.00000 0.00000 -0.00007 -0.00007 -2.95578 D90 0.18599 -0.00000 0.00000 -0.00006 -0.00006 0.18593 D91 0.19433 -0.00000 0.00000 -0.00007 -0.00007 0.19427 D92 -2.94715 -0.00000 0.00000 -0.00006 -0.00006 -2.94721 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02161 0.00000 0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12402 0.00000 0.00000 0.00001 0.00001 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.844958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755229 -1.554446 2.612608 2 9 0 -3.554095 -0.918730 1.742615 3 9 0 -6.940559 -0.985257 -1.485614 4 8 0 -0.784117 0.303287 -1.225348 5 7 0 -2.199442 2.004265 0.782227 6 7 0 1.568144 -1.038749 0.239113 7 7 0 -1.991272 2.741551 -0.328103 8 7 0 -3.824317 3.467298 0.764418 9 7 0 8.693682 0.786855 -1.728469 10 6 0 -1.506137 -0.181098 -0.119035 11 6 0 -0.868135 -1.540075 0.288622 12 6 0 -1.384140 0.833174 1.043633 13 6 0 -2.976527 -0.398003 -0.489640 14 6 0 -0.782429 -2.491890 -0.907158 15 6 0 0.497497 -1.352373 0.898670 16 6 0 -3.934369 -0.761354 0.455061 17 6 0 -3.421666 -0.240919 -1.802847 18 6 0 2.667393 -0.934188 1.067756 19 6 0 -5.270294 -0.964662 0.156711 20 6 0 -4.753956 -0.436102 -2.156015 21 6 0 -3.301329 2.439534 1.411865 22 6 0 2.413728 -1.176062 2.390426 23 6 0 -5.653390 -0.794663 -1.165148 24 6 0 3.971990 -0.574266 0.481015 25 6 0 -2.989374 3.607819 -0.294036 26 6 0 5.156433 -0.667293 1.223917 27 6 0 4.031433 -0.129795 -0.846024 28 6 0 6.373259 -0.316078 0.661477 29 6 0 5.243941 0.222418 -1.419608 30 6 0 6.418289 0.131066 -0.664574 31 6 0 7.678704 0.494332 -1.253984 32 1 0 -1.521202 -1.971816 1.054338 33 1 0 -0.339180 1.142117 1.125777 34 1 0 -1.713589 0.407246 1.991241 35 1 0 -0.121855 -2.073039 -1.666963 36 1 0 -1.771681 -2.650004 -1.342637 37 1 0 -0.383989 -3.456971 -0.587178 38 1 0 -1.023637 1.239202 -1.344027 39 1 0 -2.696376 0.033102 -2.559923 40 1 0 -5.980225 -1.242302 0.925524 41 1 0 -5.096655 -0.315158 -3.176426 42 1 0 -3.668893 1.986839 2.322312 43 1 0 3.092677 -1.145403 3.229619 44 1 0 -3.111368 4.364552 -1.055535 45 1 0 5.134135 -1.028113 2.246454 46 1 0 3.113986 -0.062449 -1.418660 47 1 0 7.287993 -0.391216 1.238466 48 1 0 5.287285 0.568631 -2.446138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441993 0.000000 3 F 8.737537 4.679105 0.000000 4 O 4.533285 4.239683 6.295225 0.000000 5 N 4.974415 3.361745 6.046366 2.987781 0.000000 6 N 2.561299 5.339687 8.681911 3.078773 4.873358 7 N 5.886139 4.486418 6.302727 2.864856 1.348984 8 N 7.043150 4.501903 5.882079 4.817982 2.186549 9 N 9.345891 12.843890 15.736228 9.503455 11.244814 10 C 3.802859 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116817 6.350596 2.386870 3.818164 12 C 3.569217 2.875143 6.370053 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144666 6.366091 2.813230 5.007730 15 C 1.744948 4.161213 7.819480 2.982482 4.307443 16 C 5.222674 1.351728 3.585183 3.725764 3.281106 17 C 6.218364 3.612100 3.610718 2.754329 3.635560 18 C 2.535283 6.258002 9.941582 4.324650 5.692286 19 C 6.533468 2.337207 2.342529 4.862465 4.316936 20 C 7.371673 4.107543 2.352072 4.143966 4.595019 21 C 5.818017 3.383966 5.776554 4.225494 1.341662 22 C 1.715563 6.008393 10.127328 5.048615 5.829419 23 C 7.477908 3.588525 1.340086 4.991886 4.853455 24 C 3.981456 7.638865 11.095957 5.128580 6.695232 25 C 7.008538 4.995648 6.174793 4.080494 2.086557 26 C 4.699586 8.729581 12.400802 6.498544 7.838445 27 C 4.972452 8.053801 11.023860 4.849842 6.784484 28 C 6.074762 10.004220 13.502428 7.427770 8.881992 29 C 6.290036 9.418457 12.244382 6.031730 7.964108 30 C 6.756562 10.312375 13.430529 7.226257 8.936857 31 C 8.190393 11.711197 14.695771 8.465026 10.198227 32 H 2.790079 2.390684 6.065813 3.303991 4.042682 33 H 3.268004 3.868237 7.411025 2.535626 2.078918 34 H 3.213937 2.281993 6.430304 3.349802 2.061125 35 H 4.399198 4.973724 6.907307 2.506101 5.190310 36 H 4.819697 3.961451 5.432231 3.116242 5.134224 37 H 3.893077 4.681899 7.064359 3.834958 5.915762 38 H 5.159825 4.537317 6.322834 0.973340 2.547312 39 H 6.417863 4.489265 4.494917 2.347514 3.911828 40 H 6.950541 2.580396 2.608045 5.832206 4.985484 41 H 8.324259 5.190448 2.589954 4.773589 5.426279 42 H 5.674313 2.965057 5.834163 4.872594 2.128720 43 H 2.451873 6.814847 11.087150 6.080705 6.626964 44 H 7.964948 5.994891 6.593036 4.683888 3.127289 45 H 4.425598 8.703514 12.638370 6.989402 8.069735 46 H 4.903153 7.429010 10.097026 3.919993 6.111279 47 H 6.776310 10.866615 14.499145 8.468275 9.795811 48 H 7.116032 9.895853 12.363549 6.198602 8.278556 6 7 8 9 10 6 N 0.000000 7 N 5.223203 0.000000 8 N 7.046917 2.253966 0.000000 9 N 7.614296 10.952174 13.042222 0.000000 10 C 3.211704 2.970006 4.411942 10.371284 0.000000 11 C 2.487818 4.469240 5.834310 10.045477 1.555651 12 C 3.587106 2.427380 3.601532 10.452234 1.547717 13 C 4.647115 3.294483 4.151139 11.795438 1.531810 14 C 2.991781 5.402361 6.896315 10.060885 2.546498 15 C 1.296017 4.945620 6.474977 8.868799 2.534198 16 C 5.513731 4.081582 4.241380 12.908618 2.561756 17 C 5.450169 3.621605 4.528118 12.159092 2.551089 18 C 1.380554 6.096116 7.849037 6.862727 4.403858 19 C 6.839336 4.972227 4.701322 14.199097 3.854723 20 C 6.787398 4.590333 4.962830 13.509899 3.842218 21 C 6.097997 2.198852 1.322498 12.508931 3.526199 22 C 2.315602 6.491696 7.944677 7.762485 4.759484 23 C 7.360848 5.159123 5.023250 14.444965 4.320940 24 C 2.460231 6.870940 8.786180 5.387842 5.524900 25 C 6.530376 1.322040 1.355434 12.104100 4.072653 26 C 3.739470 8.069614 9.897467 4.831486 6.813938 27 C 2.841040 6.692223 8.788936 4.832756 5.585322 28 C 4.877476 8.960678 10.877274 3.508941 7.919110 29 C 4.225327 7.738587 9.875856 3.509230 6.886064 30 C 5.070407 8.811842 10.866620 2.596025 7.949314 31 C 6.474459 9.970741 12.051222 1.157967 9.279311 32 H 3.328554 4.934363 5.913743 10.940665 2.140959 33 H 3.029891 2.720544 4.205142 9.479743 2.159223 34 H 3.991319 3.302339 3.914612 11.058555 2.200557 35 H 2.749360 5.335498 7.093319 9.268035 2.809228 36 H 4.031440 5.490570 6.787811 11.022009 2.768252 37 H 3.215801 6.408755 7.849087 10.085470 3.494241 38 H 3.796410 2.055595 4.153765 9.735436 1.936663 39 H 5.212447 3.579648 4.910926 11.445213 2.724057 40 H 7.582247 5.775327 5.182106 15.049409 4.715371 41 H 7.523898 5.205748 5.608571 13.909867 4.717778 42 H 6.396910 3.226252 2.154750 13.064534 3.916330 43 H 3.358377 7.322044 8.671737 7.725770 5.769961 44 H 7.264270 2.101882 2.150719 12.353622 4.910879 45 H 4.092165 8.462277 10.132078 5.636000 7.099731 46 H 2.467995 5.925824 8.084862 5.652460 4.800900 47 H 5.842489 9.918323 11.772692 3.488053 8.900769 48 H 4.860685 7.885750 10.086190 3.488010 7.219979 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901755 3.061495 0.000000 15 C 1.507429 2.887592 3.860968 2.489523 0.000000 16 C 3.167948 3.064735 1.393537 3.845142 4.493053 17 C 3.547192 3.661644 1.395470 3.582555 4.888084 18 C 3.670709 4.420301 5.879354 4.269425 2.216284 19 C 4.441566 4.372761 2.449539 4.858516 5.828228 20 C 4.721716 4.817102 2.436700 4.643159 6.143973 21 C 4.797854 2.528162 3.431156 6.003471 5.391940 22 C 3.914168 4.502741 6.160763 4.777120 2.434822 23 C 5.056456 5.074945 2.789130 5.164629 6.511820 24 C 4.939293 5.566467 7.018200 5.311196 3.584967 25 C 5.598211 3.473441 4.010615 6.515595 6.179347 26 C 6.158892 6.712898 8.315879 6.568160 4.720255 27 C 5.223225 5.816059 7.022140 5.362508 4.126422 28 C 7.353570 7.851374 9.420737 7.641901 5.971160 29 C 6.586495 7.097327 8.296135 6.629270 5.512088 30 C 7.536132 8.018031 9.411328 7.667405 6.300802 31 C 8.920028 9.355693 10.719815 8.979342 7.721008 32 H 1.095088 2.808357 2.641728 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187517 2.640850 34 H 2.721354 1.089914 2.897967 4.203899 3.029666 35 H 2.159930 4.169745 3.512975 1.090458 2.735952 36 H 2.170102 4.239930 2.692725 1.092365 3.443323 37 H 2.162385 4.697360 4.010992 1.092027 2.722883 38 H 3.227089 2.448621 2.687786 3.764317 3.749640 39 H 3.732501 3.917614 2.133168 3.573571 4.907366 40 H 5.160211 5.044358 3.426037 5.651307 6.478713 41 H 5.602442 5.736753 3.423540 5.338566 6.998340 42 H 4.941586 2.861129 3.751522 6.230583 5.525930 43 H 4.949067 5.360521 7.157285 5.826010 3.494441 44 H 6.457823 4.456508 4.797952 7.242705 7.037476 45 H 6.334229 6.884698 8.582895 6.862481 4.839429 46 H 4.577716 5.205590 6.170091 4.620159 3.725578 47 H 8.291231 8.760307 10.408975 8.610938 6.866594 48 H 7.057957 7.533685 8.547097 6.969698 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632384 6.767394 0.000000 19 C 1.383851 2.789462 7.989856 0.000000 20 C 2.755944 1.392056 8.106614 2.427897 0.000000 21 C 3.400279 4.187324 6.864842 4.128049 4.807200 22 C 6.649507 7.246368 1.368322 8.004896 8.520173 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908615 7.745534 1.475054 9.256209 9.116751 25 C 4.532530 4.156462 7.381281 5.129654 4.788947 26 C 9.123742 9.106420 2.508175 10.485419 10.473452 27 C 8.096029 7.515088 2.483990 9.392795 8.887798 28 C 10.319306 10.100451 3.778964 11.672523 11.479006 29 C 9.419319 8.686444 3.763419 10.697808 10.046586 30 C 10.451197 9.912556 4.266727 11.768522 11.285616 31 C 11.805128 11.138225 5.704769 13.107070 12.500016 32 H 2.765452 3.843342 4.315227 3.984443 4.807856 33 H 4.122917 4.471169 3.654297 5.449174 5.722864 34 H 2.942336 4.211028 4.673892 4.230578 5.211027 35 H 4.556179 3.776756 4.068854 5.573214 4.937114 36 H 3.387616 2.956000 5.334735 4.162778 3.802224 37 H 4.577970 4.587845 4.291174 5.535427 5.539269 38 H 3.963748 2.855139 4.915692 5.014312 4.169081 39 H 3.354686 1.083650 6.547192 3.873072 2.148704 40 H 2.153642 3.872079 8.654274 1.082662 3.413147 41 H 3.838971 2.167445 8.869989 3.400267 1.083194 42 H 3.333117 4.694781 7.089064 3.995707 5.206094 43 H 7.564723 8.281332 2.213398 8.911493 9.543469 44 H 5.406861 4.676016 8.122751 5.876311 5.191862 45 H 9.247594 9.498328 2.735501 10.612408 10.840043 46 H 7.326568 6.549367 2.672384 8.578575 7.911246 47 H 11.255760 11.134136 4.655525 12.617829 12.511317 48 H 9.758316 8.770122 4.633547 10.981271 10.095553 21 22 23 24 25 21 C 0.000000 22 C 6.833154 0.000000 23 C 4.757438 8.824169 0.000000 24 C 7.927840 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218971 8.157888 0.000000 26 C 9.012294 3.023578 11.071410 1.401236 9.323891 27 C 8.091286 3.766464 9.712861 1.400757 7.972840 28 C 10.087326 4.405307 12.173984 2.421843 10.196513 29 C 9.271165 4.947951 10.947650 2.421763 8.973034 30 C 10.203509 5.203664 12.117466 2.791818 10.036396 31 C 11.465238 6.617546 13.394556 4.229876 11.154514 32 H 4.770397 4.231079 4.835988 5.697105 5.925029 33 H 3.246454 3.814682 6.102481 4.684857 3.888326 34 H 2.643254 4.438576 5.189356 5.964055 4.134463 35 H 6.320725 4.867869 5.699469 4.860010 6.509973 36 H 5.985859 5.798785 4.305980 6.373707 6.460859 37 H 6.875741 4.679304 5.931991 5.331564 7.535597 38 H 3.771422 5.620954 5.059962 5.619229 3.252222 39 H 4.683159 7.216730 3.372613 7.354136 4.242486 40 H 4.579184 8.521078 2.162894 9.984510 5.827194 41 H 5.644815 9.388122 2.141289 9.781837 5.304578 42 H 1.081180 6.856155 4.882352 8.266361 3.151920 43 H 7.552438 1.079887 9.794420 2.941805 8.485317 44 H 3.135258 8.549839 5.752512 8.770797 1.080467 45 H 9.158503 2.728229 11.316546 2.161789 9.692128 46 H 7.445003 4.029842 8.801550 2.146367 7.210177 47 H 10.962526 5.069661 13.168885 3.406335 11.133963 48 H 9.599415 5.890131 11.099454 3.406529 9.075864 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151112 8.075787 7.530089 8.391204 33 H 5.786654 4.960647 6.884675 6.204521 7.063354 34 H 6.995758 6.429911 8.227307 7.750825 8.559034 35 H 6.180100 4.658319 7.120046 5.841410 6.973977 36 H 7.649647 6.346196 8.706534 7.581272 8.675813 37 H 6.462093 5.534713 7.555445 6.775282 7.690968 38 H 6.958616 5.260788 7.820168 6.349969 7.554594 39 H 8.744977 6.944595 9.631077 8.024014 9.310160 40 H 11.155484 10.227871 12.390972 11.559713 12.575282 41 H 11.163012 9.422691 12.094976 10.502539 11.794170 42 H 9.281017 8.591479 10.435834 9.826178 10.682538 43 H 2.917280 4.303904 4.247983 5.302281 5.277671 44 H 9.943436 8.441721 10.715157 9.332793 10.435019 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388644 3.331495 0.000000 34 H 9.937516 2.564125 1.782712 0.000000 35 H 8.222570 3.061683 4.264254 4.697648 0.000000 36 H 9.960144 2.503631 4.746084 4.523815 1.777639 37 H 9.003579 2.488677 4.907936 4.832003 1.774801 38 H 8.734626 4.038609 2.564730 3.506023 3.447962 39 H 10.467115 4.296931 4.513388 4.671076 3.444034 40 H 13.940319 4.520140 6.127556 4.696909 6.460001 41 H 12.944529 5.781673 6.577702 6.218665 5.487919 42 H 11.991056 4.678812 3.637614 2.535338 6.706595 43 H 6.619900 5.167464 4.629961 5.200431 5.930450 44 H 11.464887 6.865112 4.777786 5.186223 7.124157 45 H 4.587563 6.826802 5.993579 7.001193 6.635671 46 H 4.601497 5.589846 4.455277 5.929040 3.817695 47 H 2.673790 8.951767 7.780590 9.068224 8.134857 48 H 2.673132 8.066146 6.689139 8.290273 6.069953 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960492 4.799584 0.000000 39 H 3.088027 4.628117 2.393979 0.000000 40 H 4.983776 6.205714 5.989698 4.955669 0.000000 41 H 4.457549 6.227714 4.728973 2.502538 4.297242 42 H 6.207382 6.992195 4.582399 5.347812 4.209588 43 H 6.843342 5.656720 6.599138 8.271687 9.361399 44 H 7.147111 8.296637 3.769571 4.604004 6.602405 45 H 7.949993 6.661720 7.480002 9.249018 11.194629 46 H 5.529101 4.944691 4.338179 5.922156 9.465301 47 H 9.687203 8.461154 8.854984 10.690905 13.299169 48 H 7.836219 7.198928 6.441433 8.002412 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129749 0.000000 43 H 10.430334 7.506861 0.000000 44 H 5.508105 4.168238 9.338754 0.000000 45 H 11.601077 9.305320 2.268904 10.390972 0.000000 46 H 8.400490 8.012609 4.772812 7.647564 4.294946 47 H 13.148253 11.264245 4.704697 11.663040 2.461866 48 H 10.447038 10.245124 6.322060 9.320954 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617849 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9879180001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 -0.000000 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000618 -0.000003147 -0.000001855 2 9 0.000000440 -0.000002446 -0.000000333 3 9 -0.000000250 0.000001261 0.000000205 4 8 -0.000000182 0.000001396 0.000000609 5 7 -0.000000126 -0.000001175 0.000002974 6 7 -0.000000018 -0.000000192 -0.000001438 7 7 -0.000000447 0.000000427 0.000003970 8 7 -0.000000208 -0.000001317 0.000005084 9 7 -0.000000420 0.000002741 -0.000000571 10 6 -0.000000015 0.000000104 0.000000114 11 6 0.000000292 -0.000000551 -0.000001553 12 6 0.000000211 -0.000001456 0.000001379 13 6 -0.000000021 0.000000283 0.000000339 14 6 0.000000010 0.000001113 -0.000002711 15 6 0.000000303 -0.000000989 -0.000001827 16 6 0.000000248 -0.000000832 -0.000000127 17 6 -0.000000396 0.000001928 0.000000402 18 6 0.000000415 -0.000001134 -0.000001520 19 6 -0.000000064 -0.000000629 -0.000000171 20 6 -0.000000340 0.000002263 0.000000465 21 6 0.000000113 -0.000001968 0.000003806 22 6 0.000000433 -0.000002716 -0.000001827 23 6 -0.000000101 0.000000957 0.000000352 24 6 0.000000130 -0.000000301 -0.000001343 25 6 -0.000000052 0.000000080 0.000004883 26 6 0.000000209 -0.000001132 -0.000001703 27 6 -0.000000134 0.000001315 -0.000000715 28 6 0.000000204 -0.000000291 -0.000001624 29 6 -0.000000305 0.000002144 -0.000000668 30 6 -0.000000196 0.000001237 -0.000000818 31 6 -0.000000195 0.000002103 -0.000000804 32 1 0.000000315 -0.000001439 -0.000001987 33 1 0.000000143 -0.000001446 0.000001612 34 1 0.000000317 -0.000002605 0.000000956 35 1 -0.000000178 0.000001990 -0.000002419 36 1 -0.000000090 0.000001487 -0.000002824 37 1 0.000000138 0.000000645 -0.000004049 38 1 -0.000000359 0.000001531 0.000001836 39 1 -0.000000531 0.000002911 0.000000663 40 1 0.000000289 -0.000001614 -0.000000264 41 1 -0.000000573 0.000003476 0.000000717 42 1 0.000000280 -0.000003197 0.000003243 43 1 0.000000718 -0.000003763 -0.000001875 44 1 -0.000000571 0.000001055 0.000006064 45 1 0.000000499 -0.000002426 -0.000002123 46 1 -0.000000295 0.000001954 -0.000000579 47 1 0.000000249 -0.000000999 -0.000001759 48 1 -0.000000510 0.000003365 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000047 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 68 DE= -4.82D-11 DEPred=-1.84D-11 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00265 0.00389 0.00498 0.00561 Eigenvalues --- 0.00906 0.00936 0.01269 0.01468 0.01512 Eigenvalues --- 0.01597 0.01841 0.01939 0.02095 0.02110 Eigenvalues --- 0.02147 0.02154 0.02186 0.02187 0.02200 Eigenvalues --- 0.02203 0.02208 0.02215 0.02237 0.02245 Eigenvalues --- 0.02273 0.02276 0.02284 0.02335 0.02464 Eigenvalues --- 0.02488 0.02513 0.02639 0.02808 0.04062 Eigenvalues --- 0.04882 0.05164 0.05278 0.05641 0.05653 Eigenvalues --- 0.05720 0.05839 0.06697 0.06908 0.07082 Eigenvalues --- 0.07825 0.08428 0.08502 0.09239 0.12546 Eigenvalues --- 0.14378 0.14966 0.15840 0.15934 0.15971 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16071 0.16113 0.16273 0.17290 Eigenvalues --- 0.17478 0.19625 0.20413 0.21183 0.22030 Eigenvalues --- 0.22502 0.22735 0.23410 0.23936 0.24083 Eigenvalues --- 0.24347 0.24476 0.24894 0.24998 0.25048 Eigenvalues --- 0.25374 0.25538 0.25981 0.26993 0.27620 Eigenvalues --- 0.28366 0.29308 0.29795 0.30691 0.31505 Eigenvalues --- 0.32691 0.33699 0.33906 0.34099 0.34547 Eigenvalues --- 0.34564 0.34632 0.34685 0.35009 0.35143 Eigenvalues --- 0.35466 0.35483 0.35536 0.35579 0.35633 Eigenvalues --- 0.35682 0.35747 0.35944 0.36086 0.36344 Eigenvalues --- 0.37145 0.39709 0.40632 0.42137 0.42460 Eigenvalues --- 0.43059 0.43409 0.44425 0.45934 0.46180 Eigenvalues --- 0.46724 0.46849 0.47309 0.47532 0.47695 Eigenvalues --- 0.48048 0.48997 0.49667 0.50811 0.52565 Eigenvalues --- 0.53068 0.53359 0.54896 0.56844 0.60687 Eigenvalues --- 0.63664 0.66560 1.29313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.87795310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31272202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12639 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30440 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00000 -0.00000 3.02888 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02037 -0.00000 0.00000 -0.00001 -0.00001 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-0.00000 -0.00000 3.13389 D120 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000028 0.000004 NO Predicted change in Energy=-1.138230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554421 2.612620 2 9 0 -3.554100 -0.918736 1.742613 3 9 0 -6.940550 -0.985278 -1.485630 4 8 0 -0.784114 0.303293 -1.225337 5 7 0 -2.199456 2.004271 0.782227 6 7 0 1.568146 -1.038739 0.239120 7 7 0 -1.991276 2.741559 -0.328100 8 7 0 -3.824339 3.467293 0.764397 9 7 0 8.693687 0.786828 -1.728485 10 6 0 -1.506138 -0.181092 -0.119026 11 6 0 -0.868133 -1.540066 0.288636 12 6 0 -1.384151 0.833182 1.043641 13 6 0 -2.976525 -0.398003 -0.489639 14 6 0 -0.782427 -2.491887 -0.907138 15 6 0 0.497500 -1.352358 0.898681 16 6 0 -3.934369 -0.761361 0.455058 17 6 0 -3.421660 -0.240921 -1.802847 18 6 0 2.667397 -0.934177 1.067760 19 6 0 -5.270292 -0.964676 0.156703 20 6 0 -4.753946 -0.436110 -2.156021 21 6 0 -3.301354 2.439532 1.411850 22 6 0 2.413734 -1.176043 2.390432 23 6 0 -5.653383 -0.794677 -1.165158 24 6 0 3.971994 -0.574263 0.481014 25 6 0 -2.989383 3.607821 -0.294046 26 6 0 5.156444 -0.667339 1.223898 27 6 0 4.031429 -0.129750 -0.846011 28 6 0 6.373271 -0.316131 0.661455 29 6 0 5.243938 0.222457 -1.419599 30 6 0 6.418293 0.131056 -0.664582 31 6 0 7.678708 0.494313 -1.253997 32 1 0 -1.521198 -1.971804 1.054356 33 1 0 -0.339193 1.142129 1.125792 34 1 0 -1.713606 0.407255 1.991247 35 1 0 -0.121855 -2.073039 -1.666948 36 1 0 -1.771679 -2.650005 -1.342615 37 1 0 -0.383985 -3.456965 -0.587154 38 1 0 -1.023635 1.239208 -1.344018 39 1 0 -2.696368 0.033105 -2.559920 40 1 0 -5.980224 -1.242320 0.925512 41 1 0 -5.096641 -0.315166 -3.176433 42 1 0 -3.668927 1.986834 2.322292 43 1 0 3.092686 -1.145379 3.229623 44 1 0 -3.111372 4.364554 -1.055546 45 1 0 5.134151 -1.028196 2.246422 46 1 0 3.113977 -0.062368 -1.418633 47 1 0 7.288011 -0.391308 1.238429 48 1 0 5.287276 0.568702 -2.446118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737544 4.679105 0.000000 4 O 4.533279 4.239683 6.295226 0.000000 5 N 4.974417 3.361752 6.046366 2.987780 0.000000 6 N 2.561299 5.339691 8.681908 3.078768 4.873366 7 N 5.886136 4.486428 6.302737 2.864858 1.348984 8 N 7.043156 4.501909 5.882072 4.817977 2.186549 9 N 9.345890 12.843900 15.736222 9.503456 11.244839 10 C 3.802858 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116813 6.350595 2.386870 3.818164 12 C 3.569218 2.875145 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144654 6.366082 2.813234 5.007730 15 C 1.744948 4.161216 7.819481 2.982477 4.307446 16 C 5.222681 1.351728 3.585183 3.725765 3.281109 17 C 6.218366 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258010 9.941582 4.324645 5.692298 19 C 6.533476 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818026 3.383970 5.776544 4.225491 1.341662 22 C 1.715563 6.008404 10.127333 5.048609 5.829429 23 C 7.477914 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638873 11.095956 5.128577 6.695249 25 C 7.008539 4.995659 6.174799 4.080492 2.086557 26 C 4.699586 8.729596 12.400802 6.498547 7.838485 27 C 4.972450 8.053802 11.023854 4.849832 6.784477 28 C 6.074762 10.004236 13.502428 7.427774 8.882032 29 C 6.290035 9.418459 12.244375 6.031723 7.964107 30 C 6.756561 10.312385 13.430525 7.226256 8.936878 31 C 8.190392 11.711207 14.695766 8.465026 10.198250 32 H 2.790079 2.390678 6.065817 3.303992 4.042680 33 H 3.267999 3.868237 7.411025 2.535628 2.078918 34 H 3.213947 2.281992 6.430300 3.349803 2.061125 35 H 4.399199 4.973714 6.907293 2.506105 5.190312 36 H 4.819697 3.961433 5.432218 3.116250 5.134222 37 H 3.893077 4.681886 7.064350 3.834961 5.915762 38 H 5.159818 4.537320 6.322837 0.973340 2.547311 39 H 6.417864 4.489265 4.494917 2.347515 3.911823 40 H 6.950551 2.580396 2.608045 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426275 42 H 5.674327 2.965055 5.834144 4.872589 2.128720 43 H 2.451874 6.814861 11.087157 6.080699 6.626975 44 H 7.964946 5.994903 6.593048 4.683887 3.127289 45 H 4.425598 8.703535 12.638372 6.989409 8.069790 46 H 4.903151 7.429004 10.097017 3.919972 6.111247 47 H 6.776311 10.866635 14.499146 8.468283 9.795863 48 H 7.116030 9.895852 12.363540 6.198591 8.278540 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614296 10.952190 13.042252 0.000000 10 C 3.211705 2.970009 4.411939 10.371289 0.000000 11 C 2.487818 4.469242 5.834308 10.045477 1.555651 12 C 3.587116 2.427380 3.601532 10.452256 1.547717 13 C 4.647114 3.294489 4.151134 11.795440 1.531810 14 C 2.991779 5.402365 6.896309 10.060881 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513732 4.081592 4.241381 12.908623 2.561756 17 C 5.450166 3.621610 4.528106 12.159088 2.551089 18 C 1.380554 6.096121 7.849051 6.862727 4.403861 19 C 6.839336 4.972239 4.701321 14.199099 3.854723 20 C 6.787394 4.590340 4.962818 13.509893 3.842218 21 C 6.098008 2.198852 1.322498 12.508962 3.526195 22 C 2.315602 6.491697 7.944691 7.762483 4.759486 23 C 7.360845 5.159133 5.023243 14.444961 4.320940 24 C 2.460231 6.870948 8.786199 5.387842 5.524903 25 C 6.530380 1.322040 1.355434 12.104121 4.072653 26 C 3.739466 8.069646 9.897515 4.831486 6.813948 27 C 2.841044 6.692206 8.788926 4.832756 5.585319 28 C 4.877474 8.960710 10.877323 3.508941 7.919120 29 C 4.225329 7.738576 9.875852 3.509230 6.886062 30 C 5.070406 8.811855 10.866645 2.596025 7.949319 31 C 6.474458 9.970756 12.051250 1.157967 9.279317 32 H 3.328553 4.934364 5.913739 10.940664 2.140959 33 H 3.029904 2.720543 4.205144 9.479771 2.159223 34 H 3.991334 3.302339 3.914612 11.058582 2.200556 35 H 2.749359 5.335503 7.093314 9.268032 2.809228 36 H 4.031439 5.490576 6.787802 11.022006 2.768251 37 H 3.215799 6.408759 7.849082 10.085462 3.494241 38 H 3.796406 2.055596 4.153760 9.735441 1.936663 39 H 5.212443 3.579650 4.910911 11.445206 2.724058 40 H 7.582248 5.775340 5.182109 15.049413 4.715371 41 H 7.523893 5.205753 5.608556 13.909856 4.717778 42 H 6.396923 3.226252 2.154750 13.064571 3.916324 43 H 3.358377 7.322045 8.671754 7.725767 5.769963 44 H 7.264271 2.101882 2.150719 12.353639 4.910880 45 H 4.092159 8.462324 10.132146 5.636000 7.099744 46 H 2.468003 5.925780 8.084822 5.652460 4.800888 47 H 5.842485 9.918368 11.772758 3.488052 8.900782 48 H 4.860689 7.885722 10.086167 3.488010 7.219973 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493055 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420315 5.879356 4.269423 2.216284 19 C 4.441564 4.372761 2.449539 4.858504 5.828230 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431149 6.003465 5.391945 22 C 3.914167 4.502751 6.160766 4.777118 2.434822 23 C 5.056455 5.074944 2.789130 5.164620 6.511820 24 C 4.939293 5.566484 7.018201 5.311193 3.584966 25 C 5.598211 3.473441 4.010617 6.515594 6.179347 26 C 6.158888 6.712932 8.315885 6.568142 4.720252 27 C 5.223229 5.816058 7.022135 5.362522 4.126424 28 C 7.353566 7.851407 9.420743 7.641886 5.971158 29 C 6.586498 7.097330 8.296132 6.629280 5.512089 30 C 7.536131 8.018051 9.411329 7.667401 6.300801 31 C 8.920028 9.355714 10.719816 8.979338 7.721008 32 H 1.095088 2.808353 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640852 34 H 2.721354 1.089914 2.897964 4.203897 3.029675 35 H 2.159930 4.169749 3.512967 1.090458 2.735952 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722883 38 H 3.227089 2.448621 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133168 3.573575 4.907364 40 H 5.160208 5.044359 3.426038 5.651293 6.478715 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751509 6.230573 5.525937 43 H 4.949067 5.360531 7.157289 5.826009 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334220 6.884743 8.582904 6.862451 4.839423 46 H 4.577724 5.205570 6.170080 4.620190 3.725583 47 H 8.291226 8.760349 10.408984 8.610915 6.866591 48 H 7.057963 7.533678 8.547089 6.969718 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400276 4.187312 6.864859 4.128044 4.807187 22 C 6.649515 7.246369 1.368321 8.004904 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475053 9.256212 9.116747 25 C 4.532538 4.156460 7.381288 5.129663 4.788947 26 C 9.123751 9.106420 2.508175 10.485426 10.473450 27 C 8.096027 7.515080 2.483990 9.392792 8.887789 28 C 10.319315 10.100451 3.778964 11.672530 11.479004 29 C 9.419318 8.686436 3.763419 10.697805 10.046577 30 C 10.451201 9.912552 4.266726 11.768524 11.285610 31 C 11.805132 11.138221 5.704768 13.107072 12.500009 32 H 2.765452 3.843348 4.315226 3.984444 4.807862 33 H 4.122917 4.471169 3.654312 5.449174 5.722864 34 H 2.942333 4.211024 4.673912 4.230574 5.211023 35 H 4.556168 3.776749 4.068853 5.573201 4.937104 36 H 3.387600 2.956000 5.334733 4.162761 3.802220 37 H 4.577960 4.587845 4.291169 5.535416 5.539266 38 H 3.963751 2.855141 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333106 4.694763 7.089087 3.995692 5.206074 43 H 7.564732 8.281334 2.213397 8.911503 9.543472 44 H 5.406871 4.676018 8.122755 5.876323 5.191867 45 H 9.247607 9.498330 2.735500 10.612417 10.840043 46 H 7.326560 6.549354 2.672384 8.578567 7.911235 47 H 11.255772 11.134137 4.655524 12.617839 12.511316 48 H 9.758311 8.770111 4.633547 10.981264 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757428 8.824173 0.000000 24 C 7.927863 2.536964 9.767617 0.000000 25 C 2.091005 7.699705 5.218977 8.157899 0.000000 26 C 9.012343 3.023581 11.071412 1.401236 9.323929 27 C 8.091282 3.766461 9.712855 1.400757 7.972823 28 C 10.087375 4.405308 12.173985 2.421843 10.196552 29 C 9.271167 4.947948 10.947643 2.421762 8.973022 30 C 10.203537 5.203663 12.117463 2.791817 10.036412 31 C 11.465268 6.617545 13.394553 4.229876 11.154533 32 H 4.770393 4.231078 4.835992 5.697104 5.925029 33 H 3.246456 3.814688 6.102481 4.684877 3.888326 34 H 2.643254 4.438595 5.189352 5.964079 4.134463 35 H 6.320721 4.867868 5.699456 4.860007 6.509973 36 H 5.985848 5.798783 4.305967 6.373705 6.460858 37 H 6.875736 4.679300 5.931983 5.331557 7.535597 38 H 3.771418 5.620948 5.059965 5.619228 3.252220 39 H 4.683146 7.216728 3.372613 7.354130 4.242480 40 H 4.579182 8.521087 2.162894 9.984515 5.827205 41 H 5.644800 9.388122 2.141289 9.781830 5.304576 42 H 1.081180 6.856180 4.882333 8.266389 3.151920 43 H 7.552458 1.079888 9.794427 2.941803 8.485323 44 H 3.135258 8.549841 5.752522 8.770804 1.080467 45 H 9.158569 2.728235 11.316550 2.161789 9.692184 46 H 7.444972 4.029837 8.801541 2.146367 7.210130 47 H 10.962590 5.069664 13.168888 3.406335 11.134017 48 H 9.599400 5.890127 11.099445 3.406529 9.075833 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805974 6.151116 8.075782 7.530092 8.391203 33 H 5.786695 4.960647 6.884715 6.204528 7.063379 34 H 6.995797 6.429917 8.227346 7.750835 8.559060 35 H 6.180083 4.658334 7.120031 5.841422 6.973974 36 H 7.649631 6.346209 8.706519 7.581282 8.675810 37 H 6.462065 5.534731 7.555420 6.775295 7.690961 38 H 6.958627 5.260772 7.820180 6.349957 7.554596 39 H 8.744974 6.944585 9.631073 8.024004 9.310153 40 H 11.155493 10.227869 12.390981 11.559712 12.575285 41 H 11.163007 9.422681 12.094969 10.502527 11.794161 42 H 9.281071 8.591481 10.435888 9.826186 10.682571 43 H 2.917285 4.303897 4.247985 5.302275 5.277668 44 H 9.943470 8.441699 10.715193 9.332776 10.435031 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388671 3.331489 0.000000 34 H 9.937543 2.564119 1.782712 0.000000 35 H 8.222567 3.061683 4.264263 4.697650 0.000000 36 H 9.960141 2.503631 4.746086 4.523809 1.777639 37 H 9.003571 2.488677 4.907938 4.832002 1.774801 38 H 8.734629 4.038609 2.564731 3.506023 3.447966 39 H 10.467108 4.296938 4.513389 4.671074 3.444033 40 H 13.940323 4.520140 6.127556 4.696905 6.459987 41 H 12.944519 5.781680 6.577702 6.218660 5.487911 42 H 11.991092 4.678805 3.637618 2.535338 6.706588 43 H 6.619897 5.167464 4.629966 5.200451 5.930449 44 H 11.464902 6.865113 4.777785 5.186223 7.124158 45 H 4.587563 6.826792 5.993632 7.001244 6.635643 46 H 4.601497 5.589854 4.455255 5.929029 3.817731 47 H 2.673790 8.951760 7.780640 9.068271 8.134835 48 H 2.673132 8.066152 6.689134 8.290273 6.069976 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799587 0.000000 39 H 3.088036 4.628122 2.393980 0.000000 40 H 4.983757 6.205700 5.989702 4.955669 0.000000 41 H 4.457548 6.227712 4.728976 2.502537 4.297242 42 H 6.207364 6.992186 4.582395 5.347796 4.209576 43 H 6.843340 5.656718 6.599132 8.271685 9.361411 44 H 7.147114 8.296638 3.769569 4.604000 6.602420 45 H 7.949965 6.661674 7.480021 9.249017 11.194642 46 H 5.529130 4.944733 4.338144 5.922141 9.465294 47 H 9.687181 8.461118 8.855002 10.690903 13.299181 48 H 7.836239 7.198954 6.441413 8.002399 11.899759 41 42 43 44 45 41 H 0.000000 42 H 6.129727 0.000000 43 H 10.430335 7.506891 0.000000 44 H 5.508107 4.168238 9.338756 0.000000 45 H 11.601073 9.305393 2.268920 10.391025 0.000000 46 H 8.400477 8.012585 4.772803 7.647512 4.294946 47 H 13.148247 11.264315 4.704703 11.663091 2.461867 48 H 10.447025 10.245116 6.322052 9.320916 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875237571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1344 232. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000625 -0.000003198 -0.000001887 2 9 0.000000376 -0.000002419 -0.000000299 3 9 -0.000000184 0.000001276 0.000000235 4 8 -0.000000300 0.000001383 0.000000690 5 7 -0.000000024 -0.000001218 0.000003074 6 7 -0.000000046 -0.000000275 -0.000001417 7 7 -0.000000116 0.000000280 0.000003583 8 7 0.000000086 -0.000001364 0.000005240 9 7 -0.000000488 0.000002754 -0.000000536 10 6 0.000000015 -0.000000004 0.000000095 11 6 0.000000147 -0.000000432 -0.000001623 12 6 0.000000218 -0.000001500 0.000001359 13 6 -0.000000056 0.000000407 0.000000256 14 6 0.000000021 0.000001032 -0.000002804 15 6 0.000000475 -0.000001031 -0.000001777 16 6 0.000000128 -0.000000905 -0.000000049 17 6 -0.000000392 0.000001932 0.000000399 18 6 0.000000174 -0.000001115 -0.000001612 19 6 0.000000098 -0.000000614 -0.000000070 20 6 -0.000000355 0.000002267 0.000000496 21 6 -0.000000218 -0.000001736 0.000003668 22 6 0.000000546 -0.000002799 -0.000001664 23 6 -0.000000196 0.000000972 0.000000188 24 6 0.000000236 -0.000000308 -0.000001291 25 6 -0.000000496 0.000000041 0.000005212 26 6 0.000000286 -0.000001130 -0.000001630 27 6 -0.000000207 0.000001313 -0.000000899 28 6 0.000000079 -0.000000366 -0.000001341 29 6 -0.000000336 0.000002082 -0.000000687 30 6 -0.000000237 0.000001280 -0.000000957 31 6 0.000000018 0.000002147 -0.000000893 32 1 0.000000328 -0.000001436 -0.000002013 33 1 0.000000124 -0.000001381 0.000001572 34 1 0.000000315 -0.000002603 0.000000965 35 1 -0.000000168 0.000002011 -0.000002392 36 1 -0.000000044 0.000001479 -0.000002778 37 1 0.000000155 0.000000685 -0.000004053 38 1 -0.000000361 0.000001574 0.000001821 39 1 -0.000000470 0.000002904 0.000000664 40 1 0.000000272 -0.000001609 -0.000000259 41 1 -0.000000583 0.000003479 0.000000712 42 1 0.000000327 -0.000003147 0.000003205 43 1 0.000000712 -0.000003720 -0.000001878 44 1 -0.000000514 0.000001008 0.000006053 45 1 0.000000496 -0.000002312 -0.000002153 46 1 -0.000000272 0.000001903 -0.000000562 47 1 0.000000304 -0.000000927 -0.000001735 48 1 -0.000000498 0.000003341 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000074 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 69 DE= 1.14D-11 DEPred=-1.14D-11 R=-9.99D-01 Trust test=-9.99D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00068 0.00291 0.00426 0.00542 0.00554 Eigenvalues --- 0.00894 0.00940 0.01297 0.01489 0.01514 Eigenvalues --- 0.01593 0.01841 0.01942 0.02095 0.02110 Eigenvalues --- 0.02147 0.02155 0.02187 0.02187 0.02200 Eigenvalues --- 0.02203 0.02208 0.02215 0.02238 0.02250 Eigenvalues --- 0.02273 0.02278 0.02285 0.02336 0.02478 Eigenvalues --- 0.02499 0.02545 0.02632 0.02807 0.04062 Eigenvalues --- 0.04880 0.05166 0.05283 0.05642 0.05659 Eigenvalues --- 0.05720 0.05833 0.06851 0.06986 0.07101 Eigenvalues --- 0.07854 0.08433 0.08506 0.09246 0.12562 Eigenvalues --- 0.14459 0.15071 0.15857 0.15933 0.15976 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16019 0.16071 0.16120 0.16283 0.17300 Eigenvalues --- 0.17564 0.19804 0.20434 0.21226 0.22030 Eigenvalues --- 0.22510 0.22738 0.23412 0.23945 0.24097 Eigenvalues --- 0.24347 0.24570 0.24894 0.24999 0.25096 Eigenvalues --- 0.25386 0.25552 0.25983 0.27028 0.27649 Eigenvalues --- 0.28449 0.29332 0.29795 0.30712 0.31501 Eigenvalues --- 0.32724 0.33749 0.33925 0.34111 0.34557 Eigenvalues --- 0.34566 0.34633 0.34717 0.35018 0.35130 Eigenvalues --- 0.35466 0.35484 0.35541 0.35581 0.35636 Eigenvalues --- 0.35687 0.35752 0.35944 0.36087 0.36352 Eigenvalues --- 0.37189 0.39880 0.40644 0.42145 0.42480 Eigenvalues --- 0.43073 0.43463 0.44484 0.45940 0.46124 Eigenvalues --- 0.46729 0.46860 0.47316 0.47520 0.47698 Eigenvalues --- 0.48067 0.49070 0.49680 0.50850 0.52590 Eigenvalues --- 0.53103 0.53394 0.54914 0.56863 0.60751 Eigenvalues --- 0.63751 0.66609 1.29345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.19554296D-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: 0.20831 0.79169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.555976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554424 2.612616 2 9 0 -3.554102 -0.918742 1.742609 3 9 0 -6.940548 -0.985272 -1.485638 4 8 0 -0.784113 0.303300 -1.225334 5 7 0 -2.199458 2.004268 0.782237 6 7 0 1.568147 -1.038740 0.239118 7 7 0 -1.991279 2.741560 -0.328088 8 7 0 -3.824341 3.467291 0.764415 9 7 0 8.693689 0.786821 -1.728489 10 6 0 -1.506138 -0.181090 -0.119026 11 6 0 -0.868132 -1.540066 0.288632 12 6 0 -1.384153 0.833179 1.043646 13 6 0 -2.976524 -0.398001 -0.489640 14 6 0 -0.782427 -2.491882 -0.907146 15 6 0 0.497500 -1.352359 0.898677 16 6 0 -3.934369 -0.761362 0.455054 17 6 0 -3.421658 -0.240913 -1.802848 18 6 0 2.667397 -0.934177 1.067759 19 6 0 -5.270292 -0.964676 0.156697 20 6 0 -4.753944 -0.436102 -2.156024 21 6 0 -3.301355 2.439527 1.411863 22 6 0 2.413733 -1.176045 2.390430 23 6 0 -5.653382 -0.794672 -1.165164 24 6 0 3.971994 -0.574264 0.481013 25 6 0 -2.989386 3.607822 -0.294028 26 6 0 5.156440 -0.667301 1.223910 27 6 0 4.031435 -0.129791 -0.846026 28 6 0 6.373267 -0.316095 0.661466 29 6 0 5.243944 0.222413 -1.419614 30 6 0 6.418294 0.131051 -0.664585 31 6 0 7.678710 0.494307 -1.254000 32 1 0 -1.521198 -1.971807 1.054350 33 1 0 -0.339195 1.142126 1.125799 34 1 0 -1.713607 0.407247 1.991250 35 1 0 -0.121855 -2.073032 -1.666954 36 1 0 -1.771678 -2.650000 -1.342623 37 1 0 -0.383983 -3.456962 -0.587165 38 1 0 -1.023636 1.239214 -1.344012 39 1 0 -2.696366 0.033116 -2.559920 40 1 0 -5.980225 -1.242324 0.925504 41 1 0 -5.096639 -0.315154 -3.176437 42 1 0 -3.668927 1.986825 2.322304 43 1 0 3.092684 -1.145383 3.229622 44 1 0 -3.111376 4.364559 -1.055525 45 1 0 5.134143 -1.028124 2.246446 46 1 0 3.113987 -0.062438 -1.418657 47 1 0 7.288002 -0.391241 1.238450 48 1 0 5.287286 0.568627 -2.446144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533276 4.239683 6.295226 0.000000 5 N 4.974413 3.361750 6.046366 2.987781 0.000000 6 N 2.561299 5.339693 8.681908 3.078769 4.873369 7 N 5.886132 4.486426 6.302735 2.864858 1.348984 8 N 7.043151 4.501908 5.882074 4.817979 2.186549 9 N 9.345891 12.843903 15.736221 9.503457 11.244846 10 C 3.802857 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116813 6.350596 2.386870 3.818164 12 C 3.569215 2.875145 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953727 4.144654 6.366081 2.813235 5.007730 15 C 1.744948 4.161217 7.819481 2.982477 4.307446 16 C 5.222681 1.351728 3.585183 3.725765 3.281109 17 C 6.218365 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258011 9.941582 4.324644 5.692298 19 C 6.533476 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818021 3.383969 5.776547 4.225492 1.341662 22 C 1.715563 6.008405 10.127333 5.048607 5.829426 23 C 7.477914 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638875 11.095956 5.128577 6.695251 25 C 7.008534 4.995656 6.174798 4.080493 2.086557 26 C 4.699586 8.729594 12.400801 6.498541 7.838469 27 C 4.972452 8.053809 11.023855 4.849840 6.784502 28 C 6.074762 10.004234 13.502426 7.427769 8.882020 29 C 6.290036 9.418466 12.244375 6.031730 7.964131 30 C 6.756562 10.312387 13.430524 7.226257 8.936884 31 C 8.190393 11.711210 14.695765 8.465027 10.198257 32 H 2.790079 2.390679 6.065818 3.303992 4.042679 33 H 3.267994 3.868238 7.411025 2.535627 2.078919 34 H 3.213943 2.281993 6.430301 3.349802 2.061125 35 H 4.399200 4.973713 6.907292 2.506106 5.190312 36 H 4.819698 3.961432 5.432218 3.116251 5.134222 37 H 3.893079 4.681886 7.064351 3.834962 5.915762 38 H 5.159816 4.537319 6.322835 0.973340 2.547312 39 H 6.417862 4.489265 4.494917 2.347515 3.911824 40 H 6.950552 2.580396 2.608045 5.832207 4.985487 41 H 8.324262 5.190448 2.589954 4.773590 5.426276 42 H 5.674322 2.965056 5.834149 4.872591 2.128720 43 H 2.451873 6.814861 11.087157 6.080696 6.626972 44 H 7.964942 5.994901 6.593045 4.683888 3.127289 45 H 4.425598 8.703529 12.638372 6.989399 8.069759 46 H 4.903152 7.429015 10.097018 3.919990 6.111293 47 H 6.776311 10.866630 14.499144 8.468274 9.795841 48 H 7.116032 9.895861 12.363540 6.198603 8.278578 6 7 8 9 10 6 N 0.000000 7 N 5.223208 0.000000 8 N 7.046927 2.253966 0.000000 9 N 7.614295 10.952199 13.042260 0.000000 10 C 3.211706 2.970009 4.411940 10.371291 0.000000 11 C 2.487817 4.469242 5.834309 10.045477 1.555651 12 C 3.587118 2.427380 3.601532 10.452261 1.547717 13 C 4.647114 3.294488 4.151135 11.795441 1.531810 14 C 2.991779 5.402365 6.896311 10.060878 2.546498 15 C 1.296017 4.945620 6.474980 8.868799 2.534198 16 C 5.513733 4.081589 4.241381 12.908624 2.561756 17 C 5.450166 3.621609 4.528109 12.159087 2.551089 18 C 1.380554 6.096121 7.849051 6.862727 4.403861 19 C 6.839337 4.972236 4.701322 14.199100 3.854723 20 C 6.787394 4.590338 4.962821 13.509891 3.842218 21 C 6.098010 2.198852 1.322498 12.508970 3.526197 22 C 2.315602 6.491694 7.944687 7.762485 4.759484 23 C 7.360846 5.159131 5.023245 14.444960 4.320940 24 C 2.460231 6.870951 8.786201 5.387842 5.524904 25 C 6.530382 1.322039 1.355434 12.104130 4.072654 26 C 3.739469 8.069629 9.897495 4.831486 6.813943 27 C 2.841041 6.692234 8.788955 4.832756 5.585326 28 C 4.877476 8.960697 10.877307 3.508941 7.919116 29 C 4.225327 7.738604 9.875880 3.509230 6.886069 30 C 5.070406 8.811862 10.866652 2.596025 7.949320 31 C 6.474458 9.970764 12.051258 1.157967 9.279318 32 H 3.328553 4.934363 5.913739 10.940664 2.140959 33 H 3.029906 2.720543 4.205144 9.479777 2.159223 34 H 3.991335 3.302339 3.914612 11.058587 2.200556 35 H 2.749359 5.335504 7.093316 9.268028 2.809228 36 H 4.031438 5.490576 6.787804 11.022002 2.768252 37 H 3.215797 6.408759 7.849083 10.085457 3.494241 38 H 3.796408 2.055596 4.153762 9.735444 1.936663 39 H 5.212442 3.579649 4.910914 11.445204 2.724058 40 H 7.582249 5.775337 5.182109 15.049414 4.715371 41 H 7.523892 5.205751 5.608559 13.909853 4.717778 42 H 6.396925 3.226252 2.154750 13.064578 3.916325 43 H 3.358377 7.322042 8.671749 7.725770 5.769962 44 H 7.264274 2.101882 2.150719 12.353649 4.910880 45 H 4.092164 8.462291 10.132108 5.636000 7.099736 46 H 2.467996 5.925832 8.084873 5.652460 4.800903 47 H 5.842488 9.918344 11.772729 3.488052 8.900775 48 H 4.860685 7.885767 10.086213 3.488010 7.219984 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420315 5.879356 4.269423 2.216284 19 C 4.441564 4.372762 2.449539 4.858504 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797852 2.528162 3.431151 6.003466 5.391945 22 C 3.914167 4.502748 6.160765 4.777120 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939293 5.566486 7.018201 5.311192 3.584966 25 C 5.598211 3.473441 4.010617 6.515595 6.179347 26 C 6.158891 6.712919 8.315881 6.568153 4.720254 27 C 5.223225 5.816077 7.022139 5.362506 4.126422 28 C 7.353568 7.851397 9.420740 7.641894 5.971159 29 C 6.586495 7.097348 8.296136 6.629266 5.512088 30 C 7.536131 8.018055 9.411329 7.667398 6.300801 31 C 8.920028 9.355719 10.719817 8.979335 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640852 34 H 2.721353 1.089914 2.897965 4.203897 3.029675 35 H 2.159930 4.169749 3.512967 1.090458 2.735952 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722883 38 H 3.227089 2.448621 2.687787 3.764321 3.749635 39 H 3.732504 3.917612 2.133169 3.573576 4.907364 40 H 5.160208 5.044359 3.426038 5.651293 6.478716 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941582 2.861129 3.751512 6.230574 5.525937 43 H 4.949066 5.360528 7.157288 5.826010 3.494441 44 H 6.457824 4.456508 4.797956 7.242707 7.037475 45 H 6.334227 6.884719 8.582898 6.862472 4.839428 46 H 4.577717 5.205605 6.170089 4.620160 3.725579 47 H 8.291229 8.760332 10.408979 8.610929 6.866594 48 H 7.057958 7.533706 8.547096 6.969695 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400277 4.187315 6.864859 4.128045 4.807190 22 C 6.649514 7.246367 1.368322 8.004904 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745530 1.475054 9.256212 9.116746 25 C 4.532537 4.156460 7.381288 5.129661 4.788947 26 C 9.123749 9.106417 2.508175 10.485424 10.473448 27 C 8.096032 7.515082 2.483990 9.392796 8.887790 28 C 10.319313 10.100448 3.778964 11.672528 11.479001 29 C 9.419322 8.686438 3.763419 10.697808 10.046577 30 C 10.451203 9.912551 4.266727 11.768525 11.285609 31 C 11.805133 11.138220 5.704769 13.107072 12.500008 32 H 2.765453 3.843348 4.315226 3.984445 4.807863 33 H 4.122917 4.471169 3.654312 5.449174 5.722864 34 H 2.942334 4.211025 4.673912 4.230575 5.211024 35 H 4.556168 3.776748 4.068853 5.573200 4.937103 36 H 3.387599 2.956001 5.334733 4.162761 3.802220 37 H 4.577960 4.587845 4.291169 5.535416 5.539267 38 H 3.963750 2.855139 4.915688 5.014314 4.169082 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333109 4.694767 7.089086 3.995696 5.206079 43 H 7.564732 8.281332 2.213397 8.911503 9.543470 44 H 5.406869 4.676017 8.122755 5.876320 5.191865 45 H 9.247603 9.498327 2.735501 10.612415 10.840041 46 H 7.326569 6.549359 2.672384 8.578573 7.911237 47 H 11.255768 11.134133 4.655525 12.617836 12.511312 48 H 9.758317 8.770114 4.633547 10.981269 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757431 8.824173 0.000000 24 C 7.927864 2.536965 9.767617 0.000000 25 C 2.091005 7.699701 5.218976 8.157901 0.000000 26 C 9.012325 3.023579 11.071411 1.401236 9.323910 27 C 8.091308 3.766464 9.712857 1.400757 7.972853 28 C 10.087361 4.405308 12.173984 2.421843 10.196537 29 C 9.271192 4.947951 10.947644 2.421763 8.973052 30 C 10.203543 5.203664 12.117463 2.791818 10.036419 31 C 11.465275 6.617546 13.394552 4.229876 11.154542 32 H 4.770392 4.231079 4.835993 5.697105 5.925028 33 H 3.246456 3.814685 6.102481 4.684880 3.888326 34 H 2.643254 4.438592 5.189353 5.964080 4.134463 35 H 6.320722 4.867870 5.699455 4.860007 6.509974 36 H 5.985850 5.798784 4.305967 6.373704 6.460859 37 H 6.875737 4.679302 5.931983 5.331556 7.535597 38 H 3.771419 5.620946 5.059963 5.619230 3.252221 39 H 4.683149 7.216727 3.372613 7.354129 4.242481 40 H 4.579183 8.521088 2.162894 9.984516 5.827203 41 H 5.644804 9.388121 2.141289 9.781829 5.304576 42 H 1.081180 6.856175 4.882338 8.266390 3.151920 43 H 7.552454 1.079888 9.794427 2.941805 8.485319 44 H 3.135258 8.549837 5.752519 8.770807 1.080467 45 H 9.158535 2.728231 11.316548 2.161789 9.692148 46 H 7.445017 4.029841 8.801544 2.146367 7.210184 47 H 10.962564 5.069662 13.168885 3.406335 11.133989 48 H 9.599440 5.890131 11.099447 3.406530 9.075881 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151112 8.075785 7.530089 8.391203 33 H 5.786679 4.960672 6.884704 6.204550 7.063385 34 H 6.995786 6.429934 8.227337 7.750850 8.559063 35 H 6.180094 4.658318 7.120040 5.841407 6.973971 36 H 7.649641 6.346195 8.706527 7.581269 8.675807 37 H 6.462081 5.534708 7.555432 6.775274 7.690956 38 H 6.958618 5.260790 7.820172 6.349973 7.554599 39 H 8.744971 6.944586 9.631070 8.024005 9.310151 40 H 11.155492 10.227873 12.390980 11.559715 12.575287 41 H 11.163005 9.422680 12.094967 10.502526 11.794159 42 H 9.281053 8.591504 10.435874 9.826208 10.682576 43 H 2.917282 4.303903 4.247984 5.302281 5.277671 44 H 9.943451 8.441731 10.715177 9.332808 10.435039 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388677 3.331488 0.000000 34 H 9.937547 2.564118 1.782712 0.000000 35 H 8.222564 3.061683 4.264264 4.697650 0.000000 36 H 9.960138 2.503631 4.746086 4.523809 1.777639 37 H 9.003566 2.488677 4.907938 4.832001 1.774801 38 H 8.734633 4.038609 2.564732 3.506023 3.447967 39 H 10.467106 4.296939 4.513389 4.671074 3.444032 40 H 13.940324 4.520141 6.127556 4.696906 6.459986 41 H 12.944517 5.781681 6.577702 6.218661 5.487909 42 H 11.991097 4.678805 3.637617 2.535338 6.706589 43 H 6.619900 5.167464 4.629963 5.200448 5.930450 44 H 11.464911 6.865112 4.777785 5.186223 7.124160 45 H 4.587563 6.826799 5.993602 7.001221 6.635664 46 H 4.601497 5.589847 4.455299 5.929059 3.817697 47 H 2.673790 8.951764 7.780619 9.068256 8.134849 48 H 2.673132 8.066147 6.689168 8.290297 6.069951 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799588 0.000000 39 H 3.088037 4.628123 2.393978 0.000000 40 H 4.983756 6.205700 5.989700 4.955669 0.000000 41 H 4.457548 6.227713 4.728974 2.502537 4.297242 42 H 6.207366 6.992187 4.582396 5.347799 4.209579 43 H 6.843341 5.656719 6.599130 8.271683 9.361412 44 H 7.147115 8.296639 3.769570 4.604001 6.602416 45 H 7.949985 6.661705 7.480003 9.249013 11.194639 46 H 5.529103 4.944691 4.338178 5.922146 9.465301 47 H 9.687195 8.461139 8.854988 10.690898 13.299178 48 H 7.836218 7.198922 6.441438 8.002401 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.430334 7.506885 0.000000 44 H 5.508107 4.168238 9.338752 0.000000 45 H 11.601072 9.305359 2.268907 10.390987 0.000000 46 H 8.400477 8.012626 4.772811 7.647568 4.294946 47 H 13.148245 11.264290 4.704699 11.663062 2.461866 48 H 10.447023 10.245152 6.322059 9.320968 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874371100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 493 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000586 -0.000003143 -0.000001890 2 9 0.000000369 -0.000002416 -0.000000321 3 9 -0.000000230 0.000001261 0.000000217 4 8 -0.000000288 0.000001395 0.000000643 5 7 0.000000074 -0.000001138 0.000002927 6 7 0.000000212 -0.000000225 -0.000001430 7 7 -0.000000306 0.000000194 0.000003964 8 7 -0.000000173 -0.000001136 0.000005079 9 7 -0.000000349 0.000002774 -0.000000605 10 6 -0.000000012 -0.000000026 0.000000240 11 6 0.000000134 -0.000000439 -0.000001623 12 6 0.000000096 -0.000001343 0.000001404 13 6 -0.000000123 0.000000357 0.000000196 14 6 -0.000000000 0.000001044 -0.000002775 15 6 0.000000229 -0.000001114 -0.000001677 16 6 0.000000181 -0.000000889 -0.000000092 17 6 -0.000000332 0.000001935 0.000000477 18 6 0.000000322 -0.000001111 -0.000001507 19 6 0.000000084 -0.000000619 -0.000000096 20 6 -0.000000375 0.000002269 0.000000483 21 6 0.000000166 -0.000002112 0.000003695 22 6 0.000000589 -0.000002771 -0.000001863 23 6 -0.000000135 0.000000972 0.000000262 24 6 0.000000058 -0.000000297 -0.000001379 25 6 -0.000000316 0.000000091 0.000005031 26 6 0.000000238 -0.000001146 -0.000001702 27 6 -0.000000171 0.000001313 -0.000000763 28 6 0.000000186 -0.000000369 -0.000001461 29 6 -0.000000373 0.000002118 -0.000000626 30 6 -0.000000125 0.000001280 -0.000000920 31 6 -0.000000286 0.000002080 -0.000000759 32 1 0.000000354 -0.000001438 -0.000002045 33 1 0.000000083 -0.000001403 0.000001576 34 1 0.000000352 -0.000002602 0.000000929 35 1 -0.000000148 0.000002019 -0.000002425 36 1 -0.000000044 0.000001484 -0.000002780 37 1 0.000000163 0.000000674 -0.000004056 38 1 -0.000000317 0.000001561 0.000001807 39 1 -0.000000495 0.000002894 0.000000668 40 1 0.000000280 -0.000001614 -0.000000254 41 1 -0.000000589 0.000003480 0.000000694 42 1 0.000000259 -0.000003148 0.000003264 43 1 0.000000694 -0.000003721 -0.000001900 44 1 -0.000000553 0.000001043 0.000006057 45 1 0.000000511 -0.000002385 -0.000002138 46 1 -0.000000244 0.000001964 -0.000000550 47 1 0.000000270 -0.000000985 -0.000001765 48 1 -0.000000507 0.000003390 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000027 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 70 DE= 3.55D-11 DEPred=-3.56D-11 R=-9.97D-01 Trust test=-9.97D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00105 0.00270 0.00387 0.00494 0.00555 Eigenvalues --- 0.00899 0.00941 0.01281 0.01468 0.01513 Eigenvalues --- 0.01603 0.01840 0.01939 0.02096 0.02110 Eigenvalues --- 0.02147 0.02154 0.02186 0.02186 0.02200 Eigenvalues --- 0.02203 0.02208 0.02215 0.02237 0.02251 Eigenvalues --- 0.02272 0.02277 0.02284 0.02335 0.02482 Eigenvalues --- 0.02488 0.02523 0.02635 0.02805 0.04062 Eigenvalues --- 0.04880 0.05161 0.05284 0.05641 0.05658 Eigenvalues --- 0.05720 0.05837 0.06685 0.06924 0.07084 Eigenvalues --- 0.07818 0.08426 0.08508 0.09244 0.12574 Eigenvalues --- 0.14332 0.14868 0.15859 0.15934 0.15968 Eigenvalues --- 0.15999 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16019 0.16069 0.16121 0.16265 0.17296 Eigenvalues --- 0.17489 0.19591 0.20407 0.21211 0.22039 Eigenvalues --- 0.22508 0.22740 0.23409 0.23924 0.24087 Eigenvalues --- 0.24346 0.24513 0.24893 0.24997 0.25042 Eigenvalues --- 0.25373 0.25552 0.25989 0.26991 0.27639 Eigenvalues --- 0.28311 0.29330 0.29833 0.30684 0.31497 Eigenvalues --- 0.32669 0.33701 0.33918 0.34095 0.34550 Eigenvalues --- 0.34564 0.34629 0.34716 0.35011 0.35149 Eigenvalues --- 0.35470 0.35487 0.35526 0.35584 0.35629 Eigenvalues --- 0.35684 0.35746 0.35946 0.36086 0.36348 Eigenvalues --- 0.37164 0.39794 0.40610 0.42134 0.42455 Eigenvalues --- 0.43033 0.43375 0.44411 0.45942 0.46158 Eigenvalues --- 0.46727 0.46858 0.47316 0.47543 0.47699 Eigenvalues --- 0.48058 0.48863 0.49691 0.50809 0.52602 Eigenvalues --- 0.53094 0.53347 0.54882 0.56861 0.60674 Eigenvalues --- 0.63653 0.66536 1.29361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.01092908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80528 0.19472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 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0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 0.00000 -3.13327 D102 0.02161 -0.00000 0.00000 -0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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=-1.901959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554420 2.612618 2 9 0 -3.554103 -0.918743 1.742610 3 9 0 -6.940548 -0.985275 -1.485639 4 8 0 -0.784114 0.303301 -1.225333 5 7 0 -2.199460 2.004269 0.782236 6 7 0 1.568147 -1.038740 0.239118 7 7 0 -1.991280 2.741560 -0.328088 8 7 0 -3.824342 3.467292 0.764413 9 7 0 8.693690 0.786817 -1.728491 10 6 0 -1.506138 -0.181089 -0.119025 11 6 0 -0.868132 -1.540065 0.288633 12 6 0 -1.384154 0.833180 1.043646 13 6 0 -2.976525 -0.398001 -0.489640 14 6 0 -0.782426 -2.491881 -0.907145 15 6 0 0.497501 -1.352358 0.898678 16 6 0 -3.934370 -0.761363 0.455054 17 6 0 -3.421658 -0.240914 -1.802848 18 6 0 2.667397 -0.934176 1.067759 19 6 0 -5.270292 -0.964678 0.156696 20 6 0 -4.753944 -0.436103 -2.156024 21 6 0 -3.301357 2.439528 1.411862 22 6 0 2.413734 -1.176041 2.390431 23 6 0 -5.653381 -0.794675 -1.165164 24 6 0 3.971995 -0.574264 0.481013 25 6 0 -2.989387 3.607823 -0.294029 26 6 0 5.156441 -0.667308 1.223907 27 6 0 4.031435 -0.129785 -0.846024 28 6 0 6.373268 -0.316102 0.661463 29 6 0 5.243944 0.222418 -1.419613 30 6 0 6.418295 0.131049 -0.664585 31 6 0 7.678711 0.494304 -1.254001 32 1 0 -1.521197 -1.971806 1.054351 33 1 0 -0.339197 1.142128 1.125800 34 1 0 -1.713610 0.407249 1.991250 35 1 0 -0.121855 -2.073029 -1.666954 36 1 0 -1.771677 -2.650001 -1.342622 37 1 0 -0.383980 -3.456960 -0.587164 38 1 0 -1.023636 1.239215 -1.344011 39 1 0 -2.696366 0.033116 -2.559919 40 1 0 -5.980226 -1.242327 0.925503 41 1 0 -5.096638 -0.315156 -3.176437 42 1 0 -3.668930 1.986827 2.322302 43 1 0 3.092684 -1.145377 3.229622 44 1 0 -3.111376 4.364559 -1.055527 45 1 0 5.134145 -1.028135 2.246442 46 1 0 3.113986 -0.062427 -1.418654 47 1 0 7.288004 -0.391254 1.238445 48 1 0 5.287286 0.568637 -2.446141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533275 4.239683 6.295226 0.000000 5 N 4.974412 3.361751 6.046366 2.987780 0.000000 6 N 2.561299 5.339694 8.681909 3.078770 4.873371 7 N 5.886131 4.486427 6.302736 2.864858 1.348984 8 N 7.043151 4.501911 5.882077 4.817979 2.186549 9 N 9.345891 12.843905 15.736221 9.503458 11.244849 10 C 3.802856 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569214 2.875145 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953728 4.144654 6.366081 2.813234 5.007730 15 C 1.744948 4.161218 7.819481 2.982476 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258013 9.941583 4.324645 5.692300 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818021 3.383971 5.776548 4.225492 1.341662 22 C 1.715563 6.008406 10.127334 5.048606 5.829426 23 C 7.477915 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638877 11.095956 5.128578 6.695253 25 C 7.008533 4.995658 6.174800 4.080493 2.086557 26 C 4.699586 8.729596 12.400802 6.498543 7.838474 27 C 4.972451 8.053810 11.023855 4.849840 6.784502 28 C 6.074762 10.004236 13.502427 7.427771 8.882025 29 C 6.290036 9.418467 12.244375 6.031730 7.964131 30 C 6.756562 10.312389 13.430525 7.226258 8.936886 31 C 8.190393 11.711212 14.695766 8.465028 10.198260 32 H 2.790080 2.390679 6.065819 3.303992 4.042679 33 H 3.267992 3.868238 7.411025 2.535628 2.078918 34 H 3.213943 2.281993 6.430300 3.349803 2.061125 35 H 4.399201 4.973713 6.907290 2.506104 5.190311 36 H 4.819699 3.961432 5.432217 3.116252 5.134222 37 H 3.893080 4.681887 7.064351 3.834961 5.915762 38 H 5.159814 4.537320 6.322836 0.973340 2.547311 39 H 6.417862 4.489265 4.494917 2.347515 3.911823 40 H 6.950552 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674322 2.965057 5.834149 4.872591 2.128720 43 H 2.451873 6.814862 11.087158 6.080695 6.626972 44 H 7.964940 5.994903 6.593048 4.683888 3.127289 45 H 4.425598 8.703532 12.638373 6.989401 8.069766 46 H 4.903152 7.429015 10.097018 3.919988 6.111289 47 H 6.776311 10.866633 14.499145 8.468276 9.795848 48 H 7.116031 9.895862 12.363540 6.198602 8.278576 6 7 8 9 10 6 N 0.000000 7 N 5.223210 0.000000 8 N 7.046929 2.253966 0.000000 9 N 7.614295 10.952202 13.042264 0.000000 10 C 3.211707 2.970009 4.411941 10.371292 0.000000 11 C 2.487818 4.469242 5.834310 10.045477 1.555651 12 C 3.587121 2.427380 3.601532 10.452264 1.547717 13 C 4.647115 3.294488 4.151137 11.795442 1.531810 14 C 2.991777 5.402365 6.896311 10.060876 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513734 4.081591 4.241383 12.908625 2.561756 17 C 5.450166 3.621609 4.528110 12.159087 2.551089 18 C 1.380554 6.096122 7.849052 6.862727 4.403861 19 C 6.839338 4.972237 4.701324 14.199101 3.854723 20 C 6.787394 4.590339 4.962823 13.509891 3.842218 21 C 6.098012 2.198852 1.322498 12.508973 3.526197 22 C 2.315602 6.491694 7.944688 7.762485 4.759484 23 C 7.360846 5.159132 5.023247 14.444961 4.320940 24 C 2.460230 6.870952 8.786203 5.387843 5.524905 25 C 6.530384 1.322039 1.355434 12.104133 4.072654 26 C 3.739468 8.069634 9.897501 4.831486 6.813945 27 C 2.841041 6.692232 8.788954 4.832756 5.585327 28 C 4.877475 8.960702 10.877313 3.508941 7.919118 29 C 4.225327 7.738602 9.875879 3.509230 6.886070 30 C 5.070406 8.811864 10.866654 2.596025 7.949321 31 C 6.474458 9.970767 12.051261 1.157967 9.279320 32 H 3.328553 4.934363 5.913741 10.940664 2.140959 33 H 3.029909 2.720543 4.205143 9.479781 2.159223 34 H 3.991338 3.302339 3.914612 11.058591 2.200556 35 H 2.749358 5.335502 7.093315 9.268027 2.809228 36 H 4.031438 5.490577 6.787805 11.022001 2.768252 37 H 3.215794 6.408759 7.849084 10.085453 3.494241 38 H 3.796409 2.055596 4.153762 9.735446 1.936663 39 H 5.212443 3.579649 4.910915 11.445204 2.724058 40 H 7.582249 5.775338 5.182112 15.049415 4.715371 41 H 7.523892 5.205752 5.608560 13.909853 4.717778 42 H 6.396928 3.226252 2.154750 13.064582 3.916326 43 H 3.358377 7.322040 8.671749 7.725770 5.769961 44 H 7.264275 2.101882 2.150719 12.353651 4.910880 45 H 4.092163 8.462298 10.132116 5.636000 7.099738 46 H 2.467997 5.925826 8.084868 5.652461 4.800902 47 H 5.842487 9.918350 11.772737 3.488053 8.900777 48 H 4.860686 7.885763 10.086210 3.488010 7.219984 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420317 5.879356 4.269423 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797853 2.528162 3.431151 6.003466 5.391946 22 C 3.914168 4.502749 6.160766 4.777120 2.434822 23 C 5.056456 5.074944 2.789130 5.164619 6.511821 24 C 4.939293 5.566488 7.018202 5.311191 3.584966 25 C 5.598211 3.473441 4.010618 6.515595 6.179347 26 C 6.158890 6.712924 8.315883 6.568150 4.720254 27 C 5.223226 5.816078 7.022140 5.362507 4.126422 28 C 7.353568 7.851402 9.420742 7.641891 5.971159 29 C 6.586495 7.097349 8.296136 6.629266 5.512088 30 C 7.536131 8.018058 9.411330 7.667397 6.300801 31 C 8.920028 9.355722 10.719818 8.979334 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721354 1.089914 2.897964 4.203897 3.029676 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687787 3.764321 3.749635 39 H 3.732504 3.917612 2.133169 3.573575 4.907364 40 H 5.160208 5.044359 3.426038 5.651293 6.478716 41 H 5.602444 5.736751 3.423540 5.338562 6.998338 42 H 4.941583 2.861129 3.751513 6.230575 5.525939 43 H 4.949067 5.360528 7.157288 5.826010 3.494441 44 H 6.457824 4.456508 4.797957 7.242707 7.037475 45 H 6.334226 6.884725 8.582900 6.862468 4.839427 46 H 4.577718 5.205602 6.170089 4.620163 3.725580 47 H 8.291229 8.760338 10.408981 8.610925 6.866593 48 H 7.057959 7.533705 8.547096 6.969697 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400278 4.187315 6.864861 4.128047 4.807190 22 C 6.649515 7.246367 1.368321 8.004905 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745531 1.475054 9.256213 9.116746 25 C 4.532539 4.156461 7.381289 5.129664 4.788948 26 C 9.123751 9.106418 2.508175 10.485425 10.473449 27 C 8.096032 7.515082 2.483990 9.392796 8.887790 28 C 10.319315 10.100448 3.778964 11.672529 11.479002 29 C 9.419323 8.686438 3.763419 10.697809 10.046577 30 C 10.451204 9.912551 4.266727 11.768526 11.285609 31 C 11.805135 11.138221 5.704769 13.107073 12.500008 32 H 2.765453 3.843348 4.315227 3.984446 4.807863 33 H 4.122917 4.471169 3.654314 5.449174 5.722864 34 H 2.942333 4.211024 4.673915 4.230575 5.211023 35 H 4.556167 3.776746 4.068853 5.573199 4.937101 36 H 3.387599 2.956001 5.334733 4.162760 3.802220 37 H 4.577961 4.587845 4.291167 5.535417 5.539267 38 H 3.963751 2.855140 4.915688 5.014315 4.169083 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333110 4.694767 7.089088 3.995697 5.206079 43 H 7.564733 8.281332 2.213397 8.911504 9.543470 44 H 5.406871 4.676018 8.122756 5.876323 5.191867 45 H 9.247605 9.498328 2.735501 10.612416 10.840042 46 H 7.326569 6.549359 2.672384 8.578572 7.911237 47 H 11.255770 11.134134 4.655525 12.617837 12.511313 48 H 9.758318 8.770114 4.633547 10.981269 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833169 0.000000 23 C 4.757432 8.824174 0.000000 24 C 7.927867 2.536965 9.767618 0.000000 25 C 2.091005 7.699701 5.218978 8.157903 0.000000 26 C 9.012331 3.023579 11.071412 1.401236 9.323915 27 C 8.091307 3.766463 9.712857 1.400757 7.972851 28 C 10.087367 4.405308 12.173985 2.421843 10.196542 29 C 9.271192 4.947950 10.947645 2.421763 8.973051 30 C 10.203546 5.203664 12.117463 2.791818 10.036421 31 C 11.465278 6.617546 13.394553 4.229876 11.154544 32 H 4.770394 4.231079 4.835994 5.697105 5.925029 33 H 3.246456 3.814685 6.102482 4.684883 3.888326 34 H 2.643254 4.438594 5.189352 5.964083 4.134463 35 H 6.320721 4.867870 5.699453 4.860007 6.509973 36 H 5.985850 5.798784 4.305967 6.373704 6.460860 37 H 6.875738 4.679302 5.931984 5.331553 7.535597 38 H 3.771419 5.620945 5.059964 5.619230 3.252221 39 H 4.683149 7.216726 3.372613 7.354129 4.242481 40 H 4.579185 8.521089 2.162894 9.984517 5.827206 41 H 5.644804 9.388121 2.141289 9.781829 5.304577 42 H 1.081180 6.856177 4.882338 8.266393 3.151920 43 H 7.552454 1.079888 9.794427 2.941804 8.485318 44 H 3.135258 8.549837 5.752522 8.770808 1.080467 45 H 9.158543 2.728231 11.316549 2.161789 9.692155 46 H 7.445013 4.029840 8.801544 2.146367 7.210178 47 H 10.962572 5.069662 13.168886 3.406335 11.133996 48 H 9.599438 5.890130 11.099447 3.406530 9.075877 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151113 8.075785 7.530090 8.391203 33 H 5.786685 4.960672 6.884710 6.204551 7.063388 34 H 6.995791 6.429935 8.227343 7.750852 8.559067 35 H 6.180092 4.658319 7.120038 5.841408 6.973971 36 H 7.649639 6.346196 8.706525 7.581270 8.675807 37 H 6.462075 5.534707 7.555426 6.775273 7.690953 38 H 6.958620 5.260788 7.820175 6.349972 7.554601 39 H 8.744971 6.944586 9.631070 8.024005 9.310152 40 H 11.155494 10.227874 12.390981 11.559716 12.575288 41 H 11.163005 9.422680 12.094967 10.502526 11.794159 42 H 9.281060 8.591504 10.435880 9.826209 10.682580 43 H 2.917282 4.303902 4.247984 5.302280 5.277671 44 H 9.943455 8.441728 10.715182 9.332806 10.435041 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388681 3.331488 0.000000 34 H 9.937551 2.564119 1.782712 0.000000 35 H 8.222564 3.061683 4.264264 4.697650 0.000000 36 H 9.960137 2.503631 4.746087 4.523809 1.777639 37 H 9.003563 2.488678 4.907938 4.832002 1.774801 38 H 8.734634 4.038609 2.564732 3.506023 3.447965 39 H 10.467107 4.296939 4.513389 4.671074 3.444030 40 H 13.940325 4.520141 6.127556 4.696906 6.459985 41 H 12.944517 5.781681 6.577702 6.218661 5.487907 42 H 11.991101 4.678806 3.637617 2.535338 6.706589 43 H 6.619900 5.167465 4.629962 5.200449 5.930452 44 H 11.464913 6.865113 4.777785 5.186223 7.124158 45 H 4.587563 6.826798 5.993609 7.001228 6.635661 46 H 4.601497 5.589848 4.455296 5.929057 3.817701 47 H 2.673790 8.951763 7.780626 9.068262 8.134846 48 H 2.673132 8.066147 6.689168 8.290297 6.069953 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799587 0.000000 39 H 3.088037 4.628122 2.393978 0.000000 40 H 4.983755 6.205701 5.989701 4.955669 0.000000 41 H 4.457549 6.227713 4.728974 2.502537 4.297242 42 H 6.207367 6.992189 4.582396 5.347799 4.209581 43 H 6.843341 5.656719 6.599128 8.271683 9.361413 44 H 7.147116 8.296639 3.769570 4.604002 6.602420 45 H 7.949981 6.661698 7.480006 9.249014 11.194641 46 H 5.529107 4.944693 4.338174 5.922145 9.465300 47 H 9.687191 8.461132 8.854992 10.690898 13.299180 48 H 7.836220 7.198922 6.441436 8.002401 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.430334 7.506887 0.000000 44 H 5.508108 4.168238 9.338751 0.000000 45 H 11.601072 9.305368 2.268910 10.390994 0.000000 46 H 8.400477 8.012623 4.772809 7.647562 4.294946 47 H 13.148245 11.264298 4.704700 11.663069 2.461866 48 H 10.447023 10.245151 6.322058 9.320963 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872816694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3371 2811. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000593 -0.000003162 -0.000001886 2 9 0.000000400 -0.000002429 -0.000000338 3 9 -0.000000231 0.000001273 0.000000228 4 8 -0.000000274 0.000001433 0.000000629 5 7 0.000000028 -0.000001090 0.000002865 6 7 0.000000263 -0.000000106 -0.000001454 7 7 -0.000000355 0.000000161 0.000004027 8 7 -0.000000246 -0.000001134 0.000005058 9 7 -0.000000369 0.000002770 -0.000000593 10 6 -0.000000016 0.000000012 0.000000236 11 6 0.000000147 -0.000000429 -0.000001629 12 6 0.000000075 -0.000001332 0.000001400 13 6 -0.000000096 0.000000328 0.000000179 14 6 0.000000003 0.000001026 -0.000002801 15 6 0.000000184 -0.000001137 -0.000001609 16 6 0.000000160 -0.000000860 -0.000000087 17 6 -0.000000309 0.000001924 0.000000496 18 6 0.000000346 -0.000001128 -0.000001521 19 6 0.000000091 -0.000000609 -0.000000080 20 6 -0.000000390 0.000002257 0.000000481 21 6 0.000000265 -0.000002185 0.000003755 22 6 0.000000569 -0.000002765 -0.000001908 23 6 -0.000000137 0.000000968 0.000000246 24 6 0.000000056 -0.000000299 -0.000001385 25 6 -0.000000241 0.000000099 0.000004990 26 6 0.000000161 -0.000001096 -0.000001726 27 6 -0.000000167 0.000001231 -0.000000694 28 6 0.000000157 -0.000000341 -0.000001334 29 6 -0.000000443 0.000002074 -0.000000701 30 6 -0.000000163 0.000001275 -0.000000923 31 6 -0.000000163 0.000002124 -0.000000812 32 1 0.000000357 -0.000001438 -0.000002017 33 1 0.000000110 -0.000001439 0.000001573 34 1 0.000000364 -0.000002602 0.000000924 35 1 -0.000000153 0.000002008 -0.000002410 36 1 -0.000000051 0.000001490 -0.000002788 37 1 0.000000152 0.000000665 -0.000004046 38 1 -0.000000332 0.000001533 0.000001827 39 1 -0.000000499 0.000002898 0.000000665 40 1 0.000000273 -0.000001609 -0.000000261 41 1 -0.000000588 0.000003480 0.000000694 42 1 0.000000258 -0.000003136 0.000003270 43 1 0.000000681 -0.000003745 -0.000001893 44 1 -0.000000560 0.000001056 0.000006047 45 1 0.000000521 -0.000002344 -0.000002125 46 1 -0.000000229 0.000001922 -0.000000578 47 1 0.000000283 -0.000000941 -0.000001754 48 1 -0.000000484 0.000003351 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001652 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 0.000000054 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 71 DE= -2.14D-11 DEPred=-1.90D-12 R= 1.12D+01 Trust test= 1.12D+01 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00057 0.00286 0.00421 0.00547 0.00557 Eigenvalues --- 0.00896 0.00942 0.01303 0.01491 0.01514 Eigenvalues --- 0.01598 0.01841 0.01942 0.02096 0.02110 Eigenvalues --- 0.02147 0.02155 0.02186 0.02187 0.02200 Eigenvalues --- 0.02203 0.02208 0.02214 0.02238 0.02255 Eigenvalues --- 0.02273 0.02279 0.02286 0.02336 0.02483 Eigenvalues --- 0.02497 0.02541 0.02633 0.02807 0.04061 Eigenvalues --- 0.04880 0.05163 0.05287 0.05642 0.05662 Eigenvalues --- 0.05720 0.05837 0.06854 0.07021 0.07128 Eigenvalues --- 0.07861 0.08435 0.08518 0.09245 0.12598 Eigenvalues --- 0.14474 0.15052 0.15905 0.15933 0.15977 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16019 0.16072 0.16128 0.16278 0.17304 Eigenvalues --- 0.17594 0.19774 0.20444 0.21295 0.22034 Eigenvalues --- 0.22521 0.22735 0.23424 0.23958 0.24097 Eigenvalues --- 0.24347 0.24553 0.24896 0.24998 0.25080 Eigenvalues --- 0.25370 0.25563 0.25991 0.27031 0.27655 Eigenvalues --- 0.28436 0.29340 0.29823 0.30709 0.31512 Eigenvalues --- 0.32698 0.33761 0.33928 0.34110 0.34556 Eigenvalues --- 0.34568 0.34636 0.34724 0.35020 0.35207 Eigenvalues --- 0.35467 0.35484 0.35541 0.35587 0.35633 Eigenvalues --- 0.35690 0.35757 0.35953 0.36087 0.36360 Eigenvalues --- 0.37191 0.39890 0.40650 0.42151 0.42476 Eigenvalues --- 0.43086 0.43451 0.44484 0.45942 0.46226 Eigenvalues --- 0.46738 0.46891 0.47321 0.47587 0.47700 Eigenvalues --- 0.48059 0.49065 0.49717 0.50919 0.52576 Eigenvalues --- 0.53070 0.53435 0.54930 0.56856 0.60749 Eigenvalues --- 0.63663 0.66708 1.29338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.47902723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20997 0.79003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 -0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 0.00000 -0.00000 1.92913 A32 1.91883 0.00000 -0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 -0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 0.00000 2.11484 A50 2.12608 0.00000 -0.00000 0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 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2.10543 A73 2.07652 0.00000 -0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 -0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 -0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00626 0.00000 -0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 -0.00000 0.00000 3.12639 D5 -2.89692 0.00000 -0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 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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 0.000003 0.000004 YES Predicted change in Energy=-4.889244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554421 2.612617 2 9 0 -3.554103 -0.918745 1.742609 3 9 0 -6.940548 -0.985274 -1.485639 4 8 0 -0.784114 0.303302 -1.225332 5 7 0 -2.199460 2.004268 0.782238 6 7 0 1.568148 -1.038740 0.239118 7 7 0 -1.991279 2.741561 -0.328086 8 7 0 -3.824344 3.467290 0.764413 9 7 0 8.693690 0.786816 -1.728491 10 6 0 -1.506138 -0.181089 -0.119025 11 6 0 -0.868132 -1.540065 0.288632 12 6 0 -1.384155 0.833180 1.043647 13 6 0 -2.976525 -0.398001 -0.489640 14 6 0 -0.782425 -2.491880 -0.907146 15 6 0 0.497501 -1.352358 0.898678 16 6 0 -3.934369 -0.761364 0.455054 17 6 0 -3.421658 -0.240912 -1.802848 18 6 0 2.667398 -0.934176 1.067759 19 6 0 -5.270292 -0.964679 0.156696 20 6 0 -4.753944 -0.436101 -2.156024 21 6 0 -3.301359 2.439527 1.411862 22 6 0 2.413734 -1.176042 2.390430 23 6 0 -5.653381 -0.794674 -1.165164 24 6 0 3.971995 -0.574264 0.481013 25 6 0 -2.989387 3.607823 -0.294028 26 6 0 5.156441 -0.667302 1.223909 27 6 0 4.031436 -0.129791 -0.846026 28 6 0 6.373268 -0.316097 0.661465 29 6 0 5.243945 0.222412 -1.419615 30 6 0 6.418295 0.131049 -0.664586 31 6 0 7.678711 0.494303 -1.254002 32 1 0 -1.521197 -1.971807 1.054350 33 1 0 -0.339197 1.142128 1.125801 34 1 0 -1.713610 0.407248 1.991251 35 1 0 -0.121854 -2.073028 -1.666954 36 1 0 -1.771677 -2.649999 -1.342623 37 1 0 -0.383980 -3.456959 -0.587166 38 1 0 -1.023636 1.239216 -1.344009 39 1 0 -2.696366 0.033119 -2.559918 40 1 0 -5.980225 -1.242328 0.925503 41 1 0 -5.096638 -0.315153 -3.176437 42 1 0 -3.668932 1.986824 2.322301 43 1 0 3.092684 -1.145379 3.229622 44 1 0 -3.111376 4.364560 -1.055525 45 1 0 5.134144 -1.028125 2.246445 46 1 0 3.113987 -0.062437 -1.418657 47 1 0 7.288004 -0.391245 1.238448 48 1 0 5.287287 0.568626 -2.446145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533275 4.239683 6.295226 0.000000 5 N 4.974412 3.361752 6.046366 2.987780 0.000000 6 N 2.561299 5.339694 8.681909 3.078770 4.873371 7 N 5.886131 4.486428 6.302737 2.864858 1.348984 8 N 7.043151 4.501911 5.882073 4.817978 2.186550 9 N 9.345891 12.843905 15.736222 9.503458 11.244851 10 C 3.802856 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569214 2.875146 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953728 4.144654 6.366081 2.813234 5.007730 15 C 1.744948 4.161218 7.819481 2.982476 4.307447 16 C 5.222681 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635556 18 C 2.535283 6.258013 9.941583 4.324645 5.692300 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595016 21 C 5.818022 3.383971 5.776545 4.225491 1.341662 22 C 1.715563 6.008406 10.127334 5.048606 5.829426 23 C 7.477915 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638877 11.095956 5.128578 6.695254 25 C 7.008533 4.995659 6.174799 4.080492 2.086557 26 C 4.699586 8.729596 12.400802 6.498542 7.838472 27 C 4.972451 8.053811 11.023855 4.849841 6.784505 28 C 6.074762 10.004236 13.502427 7.427770 8.882024 29 C 6.290036 9.418468 12.244375 6.031731 7.964135 30 C 6.756562 10.312389 13.430525 7.226258 8.936887 31 C 8.190393 11.711212 14.695766 8.465029 10.198261 32 H 2.790080 2.390679 6.065819 3.303992 4.042680 33 H 3.267992 3.868238 7.411025 2.535628 2.078918 34 H 3.213944 2.281993 6.430300 3.349803 2.061125 35 H 4.399201 4.973713 6.907291 2.506104 5.190311 36 H 4.819699 3.961432 5.432218 3.116251 5.134222 37 H 3.893080 4.681887 7.064352 3.834961 5.915762 38 H 5.159814 4.537320 6.322837 0.973340 2.547311 39 H 6.417862 4.489265 4.494917 2.347515 3.911822 40 H 6.950552 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674323 2.965056 5.834145 4.872590 2.128720 43 H 2.451873 6.814862 11.087158 6.080696 6.626972 44 H 7.964940 5.994904 6.593048 4.683887 3.127289 45 H 4.425598 8.703530 12.638373 6.989400 8.069762 46 H 4.903152 7.429017 10.097019 3.919991 6.111295 47 H 6.776311 10.866632 14.499145 8.468276 9.795845 48 H 7.116032 9.895863 12.363540 6.198604 8.278581 6 7 8 9 10 6 N 0.000000 7 N 5.223209 0.000000 8 N 7.046929 2.253966 0.000000 9 N 7.614295 10.952202 13.042266 0.000000 10 C 3.211707 2.970009 4.411940 10.371293 0.000000 11 C 2.487818 4.469242 5.834309 10.045476 1.555651 12 C 3.587121 2.427380 3.601532 10.452265 1.547717 13 C 4.647115 3.294489 4.151135 11.795442 1.531810 14 C 2.991777 5.402365 6.896310 10.060875 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513734 4.081592 4.241382 12.908626 2.561756 17 C 5.450166 3.621609 4.528107 12.159088 2.551089 18 C 1.380554 6.096122 7.849053 6.862727 4.403862 19 C 6.839338 4.972238 4.701323 14.199101 3.854723 20 C 6.787394 4.590339 4.962819 13.509892 3.842218 21 C 6.098012 2.198852 1.322498 12.508975 3.526196 22 C 2.315602 6.491693 7.944689 7.762485 4.759484 23 C 7.360846 5.159133 5.023244 14.444961 4.320940 24 C 2.460230 6.870952 8.786204 5.387843 5.524905 25 C 6.530384 1.322039 1.355434 12.104134 4.072654 26 C 3.739469 8.069631 9.897499 4.831486 6.813944 27 C 2.841041 6.692236 8.788958 4.832756 5.585328 28 C 4.877475 8.960699 10.877312 3.508941 7.919118 29 C 4.225326 7.738606 9.875884 3.509230 6.886071 30 C 5.070406 8.811864 10.866656 2.596025 7.949322 31 C 6.474458 9.970767 12.051263 1.157967 9.279320 32 H 3.328553 4.934364 5.913740 10.940663 2.140959 33 H 3.029910 2.720543 4.205144 9.479783 2.159223 34 H 3.991339 3.302339 3.914612 11.058592 2.200556 35 H 2.749358 5.335502 7.093314 9.268026 2.809228 36 H 4.031438 5.490577 6.787803 11.022000 2.768252 37 H 3.215794 6.408759 7.849083 10.085452 3.494241 38 H 3.796409 2.055596 4.153761 9.735446 1.936663 39 H 5.212443 3.579649 4.910911 11.445205 2.724058 40 H 7.582249 5.775340 5.182111 15.049415 4.715371 41 H 7.523893 5.205752 5.608556 13.909854 4.717778 42 H 6.396928 3.226252 2.154750 13.064584 3.916324 43 H 3.358377 7.322040 8.671750 7.725770 5.769962 44 H 7.264275 2.101882 2.150719 12.353652 4.910880 45 H 4.092164 8.462293 10.132112 5.636000 7.099737 46 H 2.467996 5.925833 8.084875 5.652461 4.800904 47 H 5.842488 9.918346 11.772734 3.488053 8.900777 48 H 4.860685 7.885769 10.086217 3.488010 7.219985 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493056 17 C 3.547194 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420317 5.879356 4.269423 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797852 2.528162 3.431150 6.003465 5.391946 22 C 3.914168 4.502749 6.160766 4.777120 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939293 5.566489 7.018202 5.311191 3.584966 25 C 5.598211 3.473441 4.010618 6.515594 6.179347 26 C 6.158891 6.712923 8.315882 6.568151 4.720254 27 C 5.223225 5.816081 7.022140 5.362505 4.126422 28 C 7.353568 7.851401 9.420741 7.641892 5.971159 29 C 6.586495 7.097352 8.296137 6.629264 5.512088 30 C 7.536131 8.018059 9.411331 7.667396 6.300801 31 C 8.920028 9.355723 10.719818 8.979333 7.721008 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721354 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169749 3.512966 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133169 3.573576 4.907364 40 H 5.160208 5.044359 3.426038 5.651293 6.478716 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941582 2.861129 3.751510 6.230573 5.525939 43 H 4.949067 5.360528 7.157288 5.826010 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334227 6.884722 8.582899 6.862471 4.839428 46 H 4.577717 5.205608 6.170090 4.620159 3.725579 47 H 8.291229 8.760336 10.408980 8.610927 6.866594 48 H 7.057958 7.533709 8.547097 6.969693 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400277 4.187312 6.864862 4.128045 4.807187 22 C 6.649515 7.246368 1.368321 8.004905 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745531 1.475053 9.256213 9.116747 25 C 4.532539 4.156460 7.381289 5.129664 4.788947 26 C 9.123750 9.106418 2.508175 10.485425 10.473449 27 C 8.096033 7.515082 2.483990 9.392797 8.887790 28 C 10.319314 10.100448 3.778964 11.672529 11.479002 29 C 9.419323 8.686438 3.763419 10.697809 10.046578 30 C 10.451204 9.912552 4.266727 11.768526 11.285609 31 C 11.805135 11.138221 5.704769 13.107074 12.500008 32 H 2.765453 3.843349 4.315227 3.984446 4.807863 33 H 4.122917 4.471169 3.654315 5.449174 5.722864 34 H 2.942333 4.211024 4.673916 4.230575 5.211023 35 H 4.556167 3.776747 4.068853 5.573199 4.937102 36 H 3.387599 2.956001 5.334733 4.162760 3.802221 37 H 4.577961 4.587846 4.291167 5.535417 5.539267 38 H 3.963751 2.855140 4.915688 5.014316 4.169083 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333107 4.694764 7.089090 3.995694 5.206075 43 H 7.564732 8.281332 2.213397 8.911504 9.543471 44 H 5.406872 4.676017 8.122756 5.876324 5.191866 45 H 9.247604 9.498327 2.735501 10.612416 10.840042 46 H 7.326570 6.549360 2.672384 8.578573 7.911237 47 H 11.255770 11.134134 4.655524 12.617837 12.511313 48 H 9.758319 8.770115 4.633547 10.981270 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757429 8.824174 0.000000 24 C 7.927868 2.536965 9.767618 0.000000 25 C 2.091005 7.699701 5.218977 8.157903 0.000000 26 C 9.012330 3.023579 11.071412 1.401236 9.323912 27 C 8.091312 3.766463 9.712858 1.400757 7.972855 28 C 10.087366 4.405308 12.173985 2.421843 10.196540 29 C 9.271196 4.947950 10.947645 2.421763 8.973055 30 C 10.203547 5.203664 12.117464 2.791818 10.036422 31 C 11.465280 6.617546 13.394553 4.229876 11.154545 32 H 4.770393 4.231079 4.835994 5.697104 5.925029 33 H 3.246456 3.814685 6.102481 4.684883 3.888326 34 H 2.643254 4.438594 5.189352 5.964084 4.134463 35 H 6.320720 4.867870 5.699454 4.860006 6.509972 36 H 5.985849 5.798784 4.305967 6.373703 6.460860 37 H 6.875737 4.679302 5.931984 5.331553 7.535597 38 H 3.771418 5.620945 5.059965 5.619230 3.252220 39 H 4.683146 7.216726 3.372613 7.354129 4.242479 40 H 4.579184 8.521089 2.162894 9.984517 5.827206 41 H 5.644800 9.388121 2.141289 9.781829 5.304576 42 H 1.081180 6.856179 4.882334 8.266395 3.151920 43 H 7.552455 1.079887 9.794427 2.941804 8.485318 44 H 3.135258 8.549837 5.752522 8.770808 1.080467 45 H 9.158539 2.728231 11.316549 2.161789 9.692150 46 H 7.445020 4.029841 8.801544 2.146367 7.210185 47 H 10.962570 5.069662 13.168886 3.406335 11.133992 48 H 9.599444 5.890130 11.099447 3.406530 9.075884 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805977 6.151112 8.075785 7.530089 8.391202 33 H 5.786683 4.960676 6.884709 6.204554 7.063390 34 H 6.995790 6.429938 8.227342 7.750854 8.559068 35 H 6.180093 4.658316 7.120039 5.841406 6.973970 36 H 7.649640 6.346194 8.706525 7.581268 8.675806 37 H 6.462077 5.534704 7.555427 6.775270 7.690952 38 H 6.958618 5.260790 7.820173 6.349974 7.554601 39 H 8.744971 6.944587 9.631070 8.024005 9.310152 40 H 11.155493 10.227874 12.390981 11.559716 12.575288 41 H 11.163005 9.422680 12.094967 10.502526 11.794159 42 H 9.281059 8.591509 10.435881 9.826213 10.682582 43 H 2.917282 4.303903 4.247984 5.302281 5.277671 44 H 9.943453 8.441732 10.715179 9.332809 10.435041 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388682 3.331488 0.000000 34 H 9.937552 2.564119 1.782712 0.000000 35 H 8.222563 3.061683 4.264264 4.697651 0.000000 36 H 9.960136 2.503631 4.746087 4.523809 1.777639 37 H 9.003562 2.488678 4.907939 4.832002 1.774801 38 H 8.734634 4.038609 2.564732 3.506023 3.447965 39 H 10.467107 4.296939 4.513389 4.671073 3.444031 40 H 13.940325 4.520141 6.127556 4.696906 6.459985 41 H 12.944517 5.781681 6.577702 6.218660 5.487908 42 H 11.991104 4.678805 3.637617 2.535338 6.706588 43 H 6.619900 5.167464 4.629963 5.200450 5.930451 44 H 11.464914 6.865113 4.777785 5.186223 7.124157 45 H 4.587563 6.826799 5.993605 7.001225 6.635664 46 H 4.601497 5.589847 4.455303 5.929062 3.817695 47 H 2.673790 8.951764 7.780624 9.068261 8.134848 48 H 2.673132 8.066147 6.689173 8.290301 6.069949 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799587 0.000000 39 H 3.088038 4.628123 2.393979 0.000000 40 H 4.983755 6.205701 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502537 4.297242 42 H 6.207365 6.992187 4.582395 5.347796 4.209577 43 H 6.843341 5.656719 6.599128 8.271683 9.361413 44 H 7.147115 8.296638 3.769569 4.604000 6.602420 45 H 7.949984 6.661702 7.480003 9.249014 11.194640 46 H 5.529102 4.944687 4.338179 5.922146 9.465301 47 H 9.687193 8.461135 8.854990 10.690898 13.299179 48 H 7.836216 7.198917 6.441440 8.002402 11.899765 41 42 43 44 45 41 H 0.000000 42 H 6.129727 0.000000 43 H 10.430334 7.506889 0.000000 44 H 5.508107 4.168238 9.338751 0.000000 45 H 11.601072 9.305365 2.268908 10.390989 0.000000 46 H 8.400478 8.012630 4.772810 7.647569 4.294946 47 H 13.148245 11.264297 4.704699 11.663065 2.461866 48 H 10.447023 10.245157 6.322059 9.320970 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873136898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3358 2948. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000612 -0.000003144 -0.000001904 2 9 0.000000394 -0.000002424 -0.000000328 3 9 -0.000000213 0.000001265 0.000000225 4 8 -0.000000265 0.000001410 0.000000641 5 7 -0.000000020 -0.000001153 0.000002988 6 7 0.000000051 -0.000000218 -0.000001489 7 7 -0.000000247 0.000000238 0.000003807 8 7 -0.000000074 -0.000001262 0.000005114 9 7 -0.000000388 0.000002759 -0.000000587 10 6 0.000000011 -0.000000004 0.000000185 11 6 0.000000173 -0.000000443 -0.000001604 12 6 0.000000131 -0.000001435 0.000001381 13 6 -0.000000085 0.000000362 0.000000206 14 6 0.000000011 0.000001033 -0.000002809 15 6 0.000000335 -0.000001062 -0.000001672 16 6 0.000000157 -0.000000869 -0.000000057 17 6 -0.000000345 0.000001932 0.000000452 18 6 0.000000218 -0.000001154 -0.000001558 19 6 0.000000084 -0.000000618 -0.000000080 20 6 -0.000000374 0.000002260 0.000000481 21 6 0.000000041 -0.000001990 0.000003735 22 6 0.000000528 -0.000002772 -0.000001721 23 6 -0.000000158 0.000000969 0.000000230 24 6 0.000000147 -0.000000300 -0.000001344 25 6 -0.000000375 0.000000111 0.000005092 26 6 0.000000338 -0.000001148 -0.000001666 27 6 -0.000000151 0.000001356 -0.000000873 28 6 0.000000156 -0.000000325 -0.000001587 29 6 -0.000000191 0.000002128 -0.000000566 30 6 -0.000000078 0.000001301 -0.000000979 31 6 -0.000000430 0.000002048 -0.000000686 32 1 0.000000350 -0.000001438 -0.000002017 33 1 0.000000126 -0.000001417 0.000001573 34 1 0.000000344 -0.000002599 0.000000939 35 1 -0.000000167 0.000002006 -0.000002398 36 1 -0.000000052 0.000001485 -0.000002785 37 1 0.000000152 0.000000676 -0.000004049 38 1 -0.000000347 0.000001550 0.000001834 39 1 -0.000000489 0.000002902 0.000000667 40 1 0.000000274 -0.000001612 -0.000000259 41 1 -0.000000585 0.000003477 0.000000701 42 1 0.000000294 -0.000003133 0.000003231 43 1 0.000000705 -0.000003729 -0.000001877 44 1 -0.000000535 0.000001032 0.000006051 45 1 0.000000499 -0.000002388 -0.000002136 46 1 -0.000000287 0.000001955 -0.000000560 47 1 0.000000249 -0.000000992 -0.000001759 48 1 -0.000000527 0.000003374 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000020 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 72 DE= -2.73D-11 DEPred=-4.89D-12 R= 5.58D+00 Trust test= 5.58D+00 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00100 0.00272 0.00391 0.00495 0.00556 Eigenvalues --- 0.00903 0.00939 0.01280 0.01471 0.01513 Eigenvalues --- 0.01602 0.01840 0.01938 0.02096 0.02110 Eigenvalues --- 0.02147 0.02154 0.02185 0.02186 0.02200 Eigenvalues --- 0.02203 0.02208 0.02214 0.02237 0.02255 Eigenvalues --- 0.02272 0.02278 0.02285 0.02335 0.02482 Eigenvalues --- 0.02487 0.02522 0.02633 0.02805 0.04062 Eigenvalues --- 0.04879 0.05164 0.05287 0.05642 0.05661 Eigenvalues --- 0.05720 0.05837 0.06680 0.06929 0.07073 Eigenvalues --- 0.07827 0.08420 0.08500 0.09240 0.12579 Eigenvalues --- 0.14275 0.14862 0.15882 0.15940 0.15967 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16008 Eigenvalues --- 0.16020 0.16069 0.16124 0.16261 0.17289 Eigenvalues --- 0.17493 0.19546 0.20413 0.21181 0.22037 Eigenvalues --- 0.22503 0.22736 0.23411 0.23932 0.24083 Eigenvalues --- 0.24342 0.24502 0.24894 0.24998 0.25033 Eigenvalues --- 0.25368 0.25559 0.25991 0.26977 0.27648 Eigenvalues --- 0.28310 0.29318 0.29815 0.30708 0.31490 Eigenvalues --- 0.32676 0.33703 0.33925 0.34100 0.34550 Eigenvalues --- 0.34561 0.34630 0.34719 0.35010 0.35147 Eigenvalues --- 0.35467 0.35487 0.35529 0.35581 0.35630 Eigenvalues --- 0.35691 0.35747 0.35956 0.36085 0.36342 Eigenvalues --- 0.37165 0.39707 0.40619 0.42138 0.42458 Eigenvalues --- 0.43034 0.43390 0.44412 0.45926 0.46133 Eigenvalues --- 0.46735 0.46864 0.47333 0.47547 0.47697 Eigenvalues --- 0.48054 0.48789 0.49710 0.50798 0.52530 Eigenvalues --- 0.53071 0.53344 0.54901 0.56856 0.60664 Eigenvalues --- 0.63622 0.66564 1.29353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.70506366D-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: 0.78697 0.21303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 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0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.020400D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554418 2.612617 2 9 0 -3.554102 -0.918744 1.742609 3 9 0 -6.940548 -0.985275 -1.485639 4 8 0 -0.784114 0.303302 -1.225333 5 7 0 -2.199460 2.004268 0.782237 6 7 0 1.568148 -1.038740 0.239118 7 7 0 -1.991281 2.741560 -0.328087 8 7 0 -3.824343 3.467291 0.764416 9 7 0 8.693690 0.786815 -1.728490 10 6 0 -1.506138 -0.181089 -0.119025 11 6 0 -0.868132 -1.540065 0.288631 12 6 0 -1.384154 0.833179 1.043646 13 6 0 -2.976525 -0.398001 -0.489640 14 6 0 -0.782425 -2.491880 -0.907148 15 6 0 0.497501 -1.352358 0.898677 16 6 0 -3.934369 -0.761363 0.455054 17 6 0 -3.421658 -0.240913 -1.802848 18 6 0 2.667397 -0.934176 1.067759 19 6 0 -5.270292 -0.964679 0.156696 20 6 0 -4.753945 -0.436102 -2.156024 21 6 0 -3.301357 2.439528 1.411864 22 6 0 2.413733 -1.176040 2.390430 23 6 0 -5.653382 -0.794675 -1.165164 24 6 0 3.971995 -0.574264 0.481013 25 6 0 -2.989388 3.607823 -0.294027 26 6 0 5.156440 -0.667302 1.223909 27 6 0 4.031436 -0.129791 -0.846026 28 6 0 6.373268 -0.316098 0.661465 29 6 0 5.243945 0.222412 -1.419615 30 6 0 6.418296 0.131048 -0.664585 31 6 0 7.678711 0.494302 -1.254001 32 1 0 -1.521197 -1.971807 1.054349 33 1 0 -0.339197 1.142127 1.125800 34 1 0 -1.713609 0.407247 1.991250 35 1 0 -0.121854 -2.073027 -1.666956 36 1 0 -1.771676 -2.649999 -1.342624 37 1 0 -0.383979 -3.456959 -0.587168 38 1 0 -1.023637 1.239216 -1.344010 39 1 0 -2.696366 0.033117 -2.559919 40 1 0 -5.980225 -1.242327 0.925503 41 1 0 -5.096639 -0.315154 -3.176437 42 1 0 -3.668928 1.986826 2.322305 43 1 0 3.092683 -1.145375 3.229622 44 1 0 -3.111378 4.364559 -1.055524 45 1 0 5.134143 -1.028125 2.246445 46 1 0 3.113988 -0.062437 -1.418657 47 1 0 7.288003 -0.391245 1.238449 48 1 0 5.287288 0.568626 -2.446145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737544 4.679105 0.000000 4 O 4.533274 4.239683 6.295226 0.000000 5 N 4.974410 3.361751 6.046366 2.987780 0.000000 6 N 2.561299 5.339694 8.681909 3.078771 4.873371 7 N 5.886129 4.486426 6.302735 2.864857 1.348984 8 N 7.043148 4.501910 5.882077 4.817979 2.186549 9 N 9.345891 12.843905 15.736222 9.503459 11.244851 10 C 3.802855 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569212 2.875145 6.370053 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953729 4.144655 6.366082 2.813234 5.007730 15 C 1.744948 4.161217 7.819481 2.982477 4.307446 16 C 5.222680 1.351728 3.585183 3.725765 3.281109 17 C 6.218364 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258012 9.941583 4.324645 5.692300 19 C 6.533475 2.337207 2.342529 4.862466 4.316938 20 C 7.371676 4.107542 2.352072 4.143966 4.595017 21 C 5.818018 3.383971 5.776548 4.225492 1.341662 22 C 1.715563 6.008405 10.127333 5.048606 5.829424 23 C 7.477913 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638877 11.095956 5.128578 6.695254 25 C 7.008531 4.995658 6.174800 4.080493 2.086557 26 C 4.699586 8.729595 12.400802 6.498542 7.838472 27 C 4.972452 8.053811 11.023856 4.849842 6.784505 28 C 6.074762 10.004235 13.502427 7.427771 8.882023 29 C 6.290036 9.418468 12.244376 6.031732 7.964135 30 C 6.756562 10.312389 13.430525 7.226259 8.936888 31 C 8.190393 11.711211 14.695766 8.465029 10.198261 32 H 2.790080 2.390680 6.065818 3.303992 4.042680 33 H 3.267990 3.868238 7.411025 2.535628 2.078918 34 H 3.213941 2.281993 6.430300 3.349802 2.061125 35 H 4.399202 4.973714 6.907291 2.506104 5.190311 36 H 4.819700 3.961433 5.432218 3.116251 5.134223 37 H 3.893082 4.681888 7.064352 3.834960 5.915762 38 H 5.159813 4.537320 6.322837 0.973340 2.547311 39 H 6.417861 4.489265 4.494917 2.347515 3.911823 40 H 6.950551 2.580395 2.608046 5.832207 4.985488 41 H 8.324261 5.190448 2.589954 4.773590 5.426275 42 H 5.674319 2.965058 5.834150 4.872591 2.128720 43 H 2.451873 6.814860 11.087157 6.080695 6.626969 44 H 7.964938 5.994902 6.593047 4.683888 3.127289 45 H 4.425598 8.703530 12.638372 6.989400 8.069762 46 H 4.903152 7.429017 10.097020 3.919992 6.111296 47 H 6.776311 10.866632 14.499145 8.468276 9.795845 48 H 7.116032 9.895864 12.363542 6.198605 8.278582 6 7 8 9 10 6 N 0.000000 7 N 5.223210 0.000000 8 N 7.046929 2.253966 0.000000 9 N 7.614295 10.952204 13.042265 0.000000 10 C 3.211708 2.970008 4.411941 10.371293 0.000000 11 C 2.487818 4.469241 5.834310 10.045476 1.555651 12 C 3.587121 2.427380 3.601532 10.452265 1.547717 13 C 4.647116 3.294488 4.151137 11.795443 1.531810 14 C 2.991777 5.402364 6.896312 10.060875 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513734 4.081590 4.241383 12.908626 2.561756 17 C 5.450167 3.621608 4.528110 12.159089 2.551089 18 C 1.380554 6.096122 7.849052 6.862727 4.403861 19 C 6.839338 4.972236 4.701324 14.199101 3.854723 20 C 6.787395 4.590338 4.962823 13.509893 3.842218 21 C 6.098013 2.198852 1.322498 12.508974 3.526197 22 C 2.315602 6.491693 7.944686 7.762485 4.759483 23 C 7.360847 5.159131 5.023248 14.444962 4.320940 24 C 2.460230 6.870953 8.786203 5.387842 5.524905 25 C 6.530385 1.322039 1.355434 12.104135 4.072654 26 C 3.739469 8.069632 9.897498 4.831486 6.813944 27 C 2.841041 6.692237 8.788958 4.832756 5.585328 28 C 4.877475 8.960701 10.877311 3.508941 7.919118 29 C 4.225327 7.738608 9.875884 3.509230 6.886071 30 C 5.070406 8.811866 10.866656 2.596025 7.949322 31 C 6.474458 9.970769 12.051262 1.157967 9.279320 32 H 3.328553 4.934363 5.913741 10.940663 2.140959 33 H 3.029910 2.720543 4.205143 9.479782 2.159223 34 H 3.991338 3.302339 3.914612 11.058591 2.200556 35 H 2.749358 5.335501 7.093315 9.268026 2.809227 36 H 4.031437 5.490576 6.787806 11.022000 2.768253 37 H 3.215793 6.408758 7.849084 10.085451 3.494241 38 H 3.796410 2.055596 4.153762 9.735447 1.936663 39 H 5.212443 3.579649 4.910915 11.445206 2.724058 40 H 7.582249 5.775337 5.182112 15.049415 4.715371 41 H 7.523893 5.205751 5.608561 13.909855 4.717778 42 H 6.396928 3.226252 2.154750 13.064582 3.916326 43 H 3.358377 7.322039 8.671746 7.725770 5.769961 44 H 7.264276 2.101882 2.150719 12.353654 4.910880 45 H 4.092164 8.462294 10.132110 5.636000 7.099737 46 H 2.467997 5.925835 8.084876 5.652460 4.800905 47 H 5.842488 9.918348 11.772733 3.488053 8.900777 48 H 4.860686 7.885771 10.086217 3.488010 7.219986 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845132 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420316 5.879356 4.269423 2.216284 19 C 4.441564 4.372761 2.449539 4.858504 5.828230 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797853 2.528162 3.431152 6.003467 5.391945 22 C 3.914168 4.502747 6.160765 4.777120 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939293 5.566488 7.018202 5.311191 3.584966 25 C 5.598211 3.473441 4.010618 6.515595 6.179347 26 C 6.158890 6.712922 8.315882 6.568151 4.720254 27 C 5.223225 5.816080 7.022141 5.362504 4.126422 28 C 7.353568 7.851401 9.420741 7.641892 5.971159 29 C 6.586495 7.097351 8.296137 6.629264 5.512088 30 C 7.536131 8.018059 9.411331 7.667396 6.300801 31 C 8.920028 9.355723 10.719819 8.979333 7.721008 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721354 1.089914 2.897964 4.203898 3.029676 35 H 2.159930 4.169748 3.512966 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749635 39 H 3.732504 3.917612 2.133169 3.573575 4.907364 40 H 5.160208 5.044359 3.426037 5.651294 6.478716 41 H 5.602443 5.736751 3.423540 5.338562 6.998339 42 H 4.941583 2.861129 3.751514 6.230575 5.525938 43 H 4.949067 5.360526 7.157287 5.826011 3.494441 44 H 6.457824 4.456508 4.797957 7.242707 7.037475 45 H 6.334226 6.884721 8.582899 6.862471 4.839428 46 H 4.577717 5.205608 6.170091 4.620159 3.725579 47 H 8.291229 8.760336 10.408980 8.610927 6.866593 48 H 7.057958 7.533709 8.547098 6.969693 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400279 4.187316 6.864860 4.128047 4.807191 22 C 6.649514 7.246367 1.368321 8.004904 8.520173 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745531 1.475054 9.256213 9.116747 25 C 4.532538 4.156461 7.381289 5.129663 4.788948 26 C 9.123750 9.106418 2.508175 10.485425 10.473449 27 C 8.096033 7.515083 2.483990 9.392797 8.887791 28 C 10.319314 10.100449 3.778964 11.672529 11.479002 29 C 9.419324 8.686439 3.763419 10.697810 10.046579 30 C 10.451204 9.912552 4.266727 11.768526 11.285610 31 C 11.805135 11.138222 5.704769 13.107074 12.500009 32 H 2.765453 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471169 3.654314 5.449174 5.722864 34 H 2.942333 4.211024 4.673914 4.230575 5.211023 35 H 4.556167 3.776747 4.068854 5.573200 4.937101 36 H 3.387600 2.956001 5.334733 4.162761 3.802221 37 H 4.577962 4.587845 4.291167 5.535418 5.539267 38 H 3.963751 2.855140 4.915688 5.014315 4.169083 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333111 4.694768 7.089087 3.995698 5.206080 43 H 7.564731 8.281332 2.213397 8.911503 9.543470 44 H 5.406870 4.676018 8.122756 5.876322 5.191867 45 H 9.247603 9.498327 2.735501 10.612415 10.840042 46 H 7.326570 6.549361 2.672384 8.578574 7.911238 47 H 11.255769 11.134134 4.655524 12.617837 12.511313 48 H 9.758319 8.770116 4.633547 10.981271 10.095544 21 22 23 24 25 21 C 0.000000 22 C 6.833166 0.000000 23 C 4.757432 8.824173 0.000000 24 C 7.927867 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218977 8.157904 0.000000 26 C 9.012328 3.023579 11.071412 1.401236 9.323913 27 C 8.091311 3.766463 9.712858 1.400757 7.972856 28 C 10.087364 4.405308 12.173985 2.421843 10.196540 29 C 9.271195 4.947950 10.947646 2.421763 8.973056 30 C 10.203546 5.203664 12.117464 2.791818 10.036423 31 C 11.465279 6.617546 13.394553 4.229876 11.154546 32 H 4.770394 4.231079 4.835993 5.697104 5.925029 33 H 3.246455 3.814683 6.102481 4.684883 3.888326 34 H 2.643254 4.438592 5.189352 5.964083 4.134463 35 H 6.320721 4.867871 5.699454 4.860006 6.509972 36 H 5.985851 5.798785 4.305968 6.373703 6.460860 37 H 6.875738 4.679303 5.931985 5.331552 7.535597 38 H 3.771419 5.620944 5.059964 5.619231 3.252221 39 H 4.683150 7.216726 3.372613 7.354130 4.242481 40 H 4.579185 8.521088 2.162894 9.984516 5.827205 41 H 5.644804 9.388121 2.141289 9.781830 5.304577 42 H 1.081180 6.856174 4.882339 8.266393 3.151920 43 H 7.552451 1.079887 9.794426 2.941804 8.485316 44 H 3.135258 8.549835 5.752521 8.770809 1.080467 45 H 9.158537 2.728231 11.316549 2.161789 9.692150 46 H 7.445020 4.029841 8.801545 2.146367 7.210187 47 H 10.962568 5.069662 13.168886 3.406335 11.133993 48 H 9.599444 5.890130 11.099449 3.406530 9.075886 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151112 8.075785 7.530089 8.391202 33 H 5.786682 4.960676 6.884708 6.204554 7.063389 34 H 6.995788 6.429937 8.227341 7.750854 8.559067 35 H 6.180094 4.658316 7.120039 5.841406 6.973970 36 H 7.649640 6.346194 8.706525 7.581268 8.675806 37 H 6.462076 5.534703 7.555427 6.775269 7.690951 38 H 6.958619 5.260792 7.820174 6.349976 7.554602 39 H 8.744971 6.944588 9.631071 8.024006 9.310153 40 H 11.155493 10.227874 12.390981 11.559716 12.575288 41 H 11.163005 9.422681 12.094968 10.502527 11.794160 42 H 9.281056 8.591507 10.435878 9.826212 10.682580 43 H 2.917282 4.303902 4.247984 5.302280 5.277671 44 H 9.943454 8.441734 10.715181 9.332812 10.435043 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388682 3.331489 0.000000 34 H 9.937551 2.564119 1.782712 0.000000 35 H 8.222563 3.061683 4.264263 4.697650 0.000000 36 H 9.960136 2.503630 4.746087 4.523809 1.777639 37 H 9.003560 2.488678 4.907938 4.832002 1.774801 38 H 8.734635 4.038609 2.564731 3.506023 3.447965 39 H 10.467108 4.296938 4.513389 4.671074 3.444030 40 H 13.940325 4.520141 6.127556 4.696906 6.459986 41 H 12.944518 5.781681 6.577702 6.218661 5.487908 42 H 11.991101 4.678807 3.637616 2.535338 6.706589 43 H 6.619900 5.167465 4.629961 5.200447 5.930452 44 H 11.464917 6.865113 4.777785 5.186223 7.124157 45 H 4.587563 6.826799 5.993604 7.001224 6.635664 46 H 4.601497 5.589847 4.455303 5.929061 3.817695 47 H 2.673790 8.951764 7.780623 9.068259 8.134848 48 H 2.673132 8.066147 6.689172 8.290301 6.069949 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799586 0.000000 39 H 3.088037 4.628122 2.393979 0.000000 40 H 4.983756 6.205702 5.989701 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502537 4.297242 42 H 6.207368 6.992190 4.582396 5.347800 4.209581 43 H 6.843342 5.656720 6.599127 8.271682 9.361411 44 H 7.147116 8.296638 3.769570 4.604002 6.602419 45 H 7.949984 6.661702 7.480004 9.249014 11.194640 46 H 5.529103 4.944686 4.338180 5.922147 9.465302 47 H 9.687193 8.461134 8.854990 10.690899 13.299179 48 H 7.836216 7.198916 6.441441 8.002403 11.899765 41 42 43 44 45 41 H 0.000000 42 H 6.129733 0.000000 43 H 10.430333 7.506883 0.000000 44 H 5.508108 4.168238 9.338749 0.000000 45 H 11.601072 9.305361 2.268908 10.390990 0.000000 46 H 8.400479 8.012629 4.772810 7.647571 4.294946 47 H 13.148246 11.264294 4.704699 11.663066 2.461866 48 H 10.447025 10.245156 6.322059 9.320973 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873314978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2916 1159. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000649 -0.000003233 -0.000001941 2 9 0.000000379 -0.000002447 -0.000000345 3 9 -0.000000222 0.000001272 0.000000217 4 8 -0.000000247 0.000001389 0.000000639 5 7 -0.000000018 -0.000001129 0.000003146 6 7 -0.000000042 -0.000000106 -0.000001445 7 7 -0.000000006 0.000000463 0.000003957 8 7 -0.000000193 -0.000001471 0.000004951 9 7 -0.000000462 0.000002737 -0.000000595 10 6 -0.000000029 -0.000000003 0.000000152 11 6 0.000000173 -0.000000436 -0.000001582 12 6 0.000000144 -0.000001446 0.000001405 13 6 -0.000000079 0.000000353 0.000000179 14 6 0.000000010 0.000001031 -0.000002791 15 6 0.000000405 -0.000001035 -0.000001692 16 6 0.000000172 -0.000000886 -0.000000054 17 6 -0.000000323 0.000001943 0.000000486 18 6 0.000000152 -0.000001119 -0.000001597 19 6 0.000000104 -0.000000644 -0.000000050 20 6 -0.000000372 0.000002280 0.000000482 21 6 -0.000000116 -0.000002018 0.000003615 22 6 0.000000546 -0.000002854 -0.000001682 23 6 -0.000000168 0.000000972 0.000000203 24 6 0.000000219 -0.000000291 -0.000001314 25 6 -0.000000357 0.000000151 0.000005117 26 6 0.000000365 -0.000001138 -0.000001646 27 6 -0.000000175 0.000001356 -0.000000899 28 6 0.000000113 -0.000000358 -0.000001502 29 6 -0.000000254 0.000002129 -0.000000614 30 6 -0.000000179 0.000001268 -0.000000942 31 6 -0.000000183 0.000002126 -0.000000764 32 1 0.000000347 -0.000001428 -0.000002015 33 1 0.000000138 -0.000001415 0.000001582 34 1 0.000000332 -0.000002582 0.000000938 35 1 -0.000000162 0.000001998 -0.000002399 36 1 -0.000000055 0.000001493 -0.000002790 37 1 0.000000138 0.000000673 -0.000004044 38 1 -0.000000345 0.000001556 0.000001824 39 1 -0.000000497 0.000002918 0.000000675 40 1 0.000000264 -0.000001621 -0.000000266 41 1 -0.000000588 0.000003489 0.000000701 42 1 0.000000272 -0.000003165 0.000003185 43 1 0.000000720 -0.000003764 -0.000001881 44 1 -0.000000512 0.000001036 0.000006050 45 1 0.000000495 -0.000002382 -0.000002143 46 1 -0.000000293 0.000001949 -0.000000552 47 1 0.000000268 -0.000000987 -0.000001760 48 1 -0.000000526 0.000003375 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000704 RMS 0.000000133 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 Trust test= 0.00D+00 RLast= 8.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00052 0.00204 0.00281 0.00468 0.00747 Eigenvalues --- 0.00872 0.00988 0.01279 0.01496 0.01515 Eigenvalues --- 0.01650 0.01842 0.01981 0.02097 0.02108 Eigenvalues --- 0.02147 0.02155 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02208 0.02215 0.02238 0.02254 Eigenvalues --- 0.02271 0.02276 0.02283 0.02331 0.02472 Eigenvalues --- 0.02506 0.02529 0.02719 0.02871 0.04055 Eigenvalues --- 0.04916 0.05197 0.05372 0.05643 0.05676 Eigenvalues --- 0.05721 0.05925 0.06720 0.07034 0.07322 Eigenvalues --- 0.08041 0.08429 0.08819 0.09257 0.12924 Eigenvalues --- 0.14521 0.15154 0.15933 0.15974 0.15999 Eigenvalues --- 0.16000 0.16003 0.16007 0.16007 0.16008 Eigenvalues --- 0.16047 0.16089 0.16202 0.16551 0.17222 Eigenvalues --- 0.17642 0.19671 0.20817 0.21565 0.22045 Eigenvalues --- 0.22569 0.22781 0.23370 0.23862 0.24114 Eigenvalues --- 0.24333 0.24368 0.24886 0.24994 0.25186 Eigenvalues --- 0.25468 0.25788 0.26322 0.27167 0.27645 Eigenvalues --- 0.28325 0.29309 0.29835 0.31031 0.31538 Eigenvalues --- 0.33029 0.33909 0.34079 0.34440 0.34548 Eigenvalues --- 0.34593 0.34638 0.34858 0.34999 0.35216 Eigenvalues --- 0.35468 0.35499 0.35547 0.35620 0.35638 Eigenvalues --- 0.35740 0.35774 0.35941 0.36095 0.36421 Eigenvalues --- 0.37553 0.39798 0.40826 0.42135 0.42465 Eigenvalues --- 0.43046 0.43444 0.44322 0.45809 0.46210 Eigenvalues --- 0.46753 0.47048 0.47299 0.47610 0.47683 Eigenvalues --- 0.48072 0.49373 0.49711 0.51028 0.52645 Eigenvalues --- 0.53066 0.53675 0.54740 0.56917 0.60751 Eigenvalues --- 0.64655 0.67066 1.29357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.71064033D-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: 0.15716 0.84284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 -0.00000 0.00000 0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 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0.00000 1.92533 A55 2.13952 0.00000 -0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 0.00000 -0.00000 0.00000 0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 -0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 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0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.624469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554418 2.612623 2 9 0 -3.554103 -0.918741 1.742612 3 9 0 -6.940546 -0.985276 -1.485639 4 8 0 -0.784112 0.303299 -1.225330 5 7 0 -2.199458 2.004271 0.782234 6 7 0 1.568147 -1.038738 0.239122 7 7 0 -1.991272 2.741564 -0.328089 8 7 0 -3.824352 3.467283 0.764392 9 7 0 8.693687 0.786817 -1.728495 10 6 0 -1.506137 -0.181089 -0.119022 11 6 0 -0.868132 -1.540064 0.288639 12 6 0 -1.384154 0.833183 1.043648 13 6 0 -2.976524 -0.398001 -0.489637 14 6 0 -0.782425 -2.491882 -0.907137 15 6 0 0.497501 -1.352356 0.898684 16 6 0 -3.934369 -0.761362 0.455056 17 6 0 -3.421656 -0.240914 -1.802846 18 6 0 2.667398 -0.934176 1.067761 19 6 0 -5.270292 -0.964678 0.156697 20 6 0 -4.753942 -0.436104 -2.156023 21 6 0 -3.301367 2.439523 1.411847 22 6 0 2.413736 -1.176041 2.390433 23 6 0 -5.653380 -0.794675 -1.165164 24 6 0 3.971995 -0.574263 0.481014 25 6 0 -2.989386 3.607819 -0.294041 26 6 0 5.156445 -0.667329 1.223900 27 6 0 4.031430 -0.129762 -0.846016 28 6 0 6.373271 -0.316123 0.661454 29 6 0 5.243938 0.222442 -1.419606 30 6 0 6.418293 0.131051 -0.664587 31 6 0 7.678708 0.494305 -1.254004 32 1 0 -1.521197 -1.971804 1.054358 33 1 0 -0.339196 1.142130 1.125801 34 1 0 -1.713610 0.407254 1.991253 35 1 0 -0.121855 -2.073032 -1.666947 36 1 0 -1.771677 -2.650002 -1.342614 37 1 0 -0.383980 -3.456960 -0.587155 38 1 0 -1.023632 1.239214 -1.344008 39 1 0 -2.696363 0.033115 -2.559917 40 1 0 -5.980226 -1.242325 0.925504 41 1 0 -5.096635 -0.315157 -3.176436 42 1 0 -3.668945 1.986819 2.322284 43 1 0 3.092688 -1.145376 3.229624 44 1 0 -3.111372 4.364555 -1.055540 45 1 0 5.134152 -1.028176 2.246427 46 1 0 3.113978 -0.062387 -1.418639 47 1 0 7.288011 -0.391293 1.238429 48 1 0 5.287277 0.568678 -2.446129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533275 4.239683 6.295226 0.000000 5 N 4.974416 3.361754 6.046367 2.987779 0.000000 6 N 2.561299 5.339694 8.681907 3.078767 4.873369 7 N 5.886132 4.486432 6.302743 2.864858 1.348984 8 N 7.043157 4.501905 5.882056 4.817971 2.186550 9 N 9.345891 12.843904 15.736217 9.503454 11.244846 10 C 3.802858 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569217 2.875146 6.370053 2.406052 1.450692 13 C 4.988722 2.363833 4.129211 2.416554 2.827083 14 C 3.953727 4.144653 6.366080 2.813234 5.007729 15 C 1.744948 4.161218 7.819481 2.982475 4.307447 16 C 5.222685 1.351728 3.585183 3.725765 3.281111 17 C 6.218367 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258014 9.941582 4.324642 5.692301 19 C 6.533480 2.337207 2.342529 4.862466 4.316940 20 C 7.371679 4.107542 2.352072 4.143966 4.595016 21 C 5.818029 3.383964 5.776530 4.225485 1.341662 22 C 1.715563 6.008409 10.127335 5.048605 5.829430 23 C 7.477917 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638878 11.095954 5.128574 6.695253 25 C 7.008537 4.995659 6.174795 4.080488 2.086557 26 C 4.699586 8.729601 12.400802 6.498543 7.838484 27 C 4.972450 8.053807 11.023850 4.849831 6.784487 28 C 6.074763 10.004240 13.502426 7.427770 8.882033 29 C 6.290035 9.418464 12.244370 6.031722 7.964118 30 C 6.756561 10.312389 13.430521 7.226254 8.936884 31 C 8.190392 11.711211 14.695761 8.465024 10.198257 32 H 2.790081 2.390679 6.065819 3.303992 4.042680 33 H 3.267996 3.868239 7.411025 2.535627 2.078918 34 H 3.213948 2.281995 6.430302 3.349803 2.061126 35 H 4.399200 4.973712 6.907288 2.506104 5.190311 36 H 4.819698 3.961430 5.432216 3.116252 5.134222 37 H 3.893078 4.681886 7.064351 3.834960 5.915762 38 H 5.159814 4.537321 6.322839 0.973340 2.547310 39 H 6.417863 4.489265 4.494917 2.347515 3.911821 40 H 6.950556 2.580396 2.608045 5.832207 4.985491 41 H 8.324264 5.190448 2.589954 4.773590 5.426274 42 H 5.674332 2.965044 5.834124 4.872583 2.128720 43 H 2.451873 6.814866 11.087160 6.080695 6.626976 44 H 7.964943 5.994904 6.593046 4.683884 3.127289 45 H 4.425599 8.703539 12.638373 6.989404 8.069785 46 H 4.903150 7.429008 10.097013 3.919974 6.111262 47 H 6.776312 10.866639 14.499144 8.468278 9.795862 48 H 7.116030 9.895856 12.363534 6.198592 8.278554 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046927 2.253966 0.000000 9 N 7.614295 10.952193 13.042265 0.000000 10 C 3.211706 2.970011 4.411933 10.371290 0.000000 11 C 2.487817 4.469243 5.834304 10.045476 1.555651 12 C 3.587120 2.427380 3.601532 10.452263 1.547717 13 C 4.647114 3.294493 4.151123 11.795439 1.531810 14 C 2.991777 5.402366 6.896301 10.060875 2.546498 15 C 1.296017 4.945619 6.474980 8.868798 2.534198 16 C 5.513733 4.081597 4.241371 12.908623 2.561756 17 C 5.450164 3.621613 4.528090 12.159082 2.551089 18 C 1.380554 6.096119 7.849056 6.862727 4.403861 19 C 6.839337 4.972244 4.701309 14.199098 3.854723 20 C 6.787392 4.590344 4.962801 13.509886 3.842218 21 C 6.098012 2.198852 1.322498 12.508976 3.526190 22 C 2.315602 6.491693 7.944696 7.762484 4.759485 23 C 7.360845 5.159139 5.023228 14.444957 4.320940 24 C 2.460230 6.870947 8.786206 5.387842 5.524904 25 C 6.530380 1.322039 1.355434 12.104127 4.072651 26 C 3.739467 8.069640 9.897519 4.831486 6.813947 27 C 2.841043 6.692212 8.788940 4.832755 5.585321 28 C 4.877474 8.960705 10.877329 3.508941 7.919120 29 C 4.225328 7.738583 9.875866 3.509230 6.886064 30 C 5.070406 8.811856 10.866656 2.596025 7.949319 31 C 6.474458 9.970758 12.051262 1.157967 9.279317 32 H 3.328553 4.934365 5.913735 10.940663 2.140959 33 H 3.029908 2.720540 4.205147 9.479780 2.159223 34 H 3.991339 3.302339 3.914613 11.058590 2.200557 35 H 2.749358 5.335503 7.093305 9.268025 2.809227 36 H 4.031437 5.490580 6.787792 11.022000 2.768253 37 H 3.215794 6.408760 7.849075 10.085452 3.494241 38 H 3.796404 2.055596 4.153755 9.735439 1.936663 39 H 5.212440 3.579652 4.910896 11.445198 2.724058 40 H 7.582249 5.775345 5.182100 15.049413 4.715371 41 H 7.523890 5.205757 5.608537 13.909847 4.717778 42 H 6.396929 3.226252 2.154750 13.064589 3.916317 43 H 3.358377 7.322040 8.671760 7.725769 5.769963 44 H 7.264270 2.101882 2.150719 12.353642 4.910878 45 H 4.092160 8.462313 10.132145 5.636000 7.099743 46 H 2.468000 5.925793 8.084839 5.652460 4.800892 47 H 5.842486 9.918360 11.772762 3.488052 8.900781 48 H 4.860688 7.885734 10.086185 3.488009 7.219976 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064737 1.393537 3.845130 4.493056 17 C 3.547194 3.661643 1.395470 3.582553 4.888083 18 C 3.670709 4.420318 5.879356 4.269421 2.216284 19 C 4.441564 4.372762 2.449539 4.858502 5.828231 20 C 4.721718 4.817100 2.436700 4.643154 6.143973 21 C 4.797847 2.528162 3.431138 6.003458 5.391946 22 C 3.914168 4.502752 6.160767 4.777118 2.434822 23 C 5.056456 5.074944 2.789130 5.164619 6.511821 24 C 4.939292 5.566489 7.018201 5.311190 3.584966 25 C 5.598208 3.473441 4.010613 6.515590 6.179346 26 C 6.158888 6.712933 8.315884 6.568142 4.720253 27 C 5.223227 5.816068 7.022134 5.362513 4.126423 28 C 7.353566 7.851409 9.420742 7.641884 5.971158 29 C 6.586496 7.097340 8.296131 6.629271 5.512089 30 C 7.536130 8.018057 9.411328 7.667396 6.300801 31 C 8.920027 9.355721 10.719815 8.979332 7.721007 32 H 1.095088 2.808353 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640854 34 H 2.721355 1.089914 2.897965 4.203898 3.029678 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443322 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764321 3.749633 39 H 3.732505 3.917612 2.133169 3.573576 4.907363 40 H 5.160208 5.044360 3.426038 5.651291 6.478717 41 H 5.602444 5.736751 3.423540 5.338562 6.998338 42 H 4.941576 2.861129 3.751495 6.230564 5.525939 43 H 4.949067 5.360532 7.157290 5.826008 3.494441 44 H 6.457822 4.456507 4.797954 7.242702 7.037473 45 H 6.334222 6.884740 8.582903 6.862455 4.839425 46 H 4.577720 5.205583 6.170080 4.620177 3.725581 47 H 8.291227 8.760349 10.408983 8.610916 6.866592 48 H 7.057960 7.533691 8.547089 6.969706 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767391 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400265 4.187298 6.864866 4.128032 4.807172 22 C 6.649518 7.246368 1.368321 8.004907 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745528 1.475053 9.256213 9.116744 25 C 4.532536 4.156453 7.381289 5.129661 4.788940 26 C 9.123753 9.106417 2.508175 10.485427 10.473448 27 C 8.096028 7.515076 2.483990 9.392792 8.887785 28 C 10.319316 10.100447 3.778964 11.672530 11.479000 29 C 9.419319 8.686432 3.763419 10.697805 10.046572 30 C 10.451202 9.912547 4.266726 11.768524 11.285605 31 C 11.805133 11.138216 5.704768 13.107071 12.500003 32 H 2.765453 3.843349 4.315227 3.984446 4.807864 33 H 4.122918 4.471168 3.654316 5.449175 5.722864 34 H 2.942335 4.211025 4.673917 4.230577 5.211024 35 H 4.556165 3.776746 4.068852 5.573197 4.937100 36 H 3.387597 2.956002 5.334731 4.162758 3.802220 37 H 4.577960 4.587846 4.291165 5.535416 5.539267 38 H 3.963752 2.855141 4.915685 5.014317 4.169085 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333090 4.694747 7.089096 3.995674 5.206055 43 H 7.564736 8.281333 2.213397 8.911507 9.543472 44 H 5.406871 4.676012 8.122754 5.876323 5.191861 45 H 9.247609 9.498328 2.735501 10.612420 10.840042 46 H 7.326561 6.549351 2.672384 8.578566 7.911230 47 H 11.255774 11.134133 4.655525 12.617840 12.511312 48 H 9.758311 8.770106 4.633547 10.981263 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833179 0.000000 23 C 4.757414 8.824175 0.000000 24 C 7.927872 2.536965 9.767616 0.000000 25 C 2.091005 7.699704 5.218973 8.157901 0.000000 26 C 9.012349 3.023581 11.071412 1.401236 9.323926 27 C 8.091297 3.766461 9.712853 1.400757 7.972832 28 C 10.087383 4.405309 12.173984 2.421843 10.196551 29 C 9.271182 4.947949 10.947640 2.421762 8.973032 30 C 10.203549 5.203664 12.117460 2.791817 10.036416 31 C 11.465281 6.617545 13.394549 4.229876 11.154538 32 H 4.770388 4.231079 4.835994 5.697105 5.925027 33 H 3.246460 3.814688 6.102482 4.684883 3.888326 34 H 2.643256 4.438598 5.189353 5.964084 4.134464 35 H 6.320713 4.867869 5.699452 4.860005 6.509967 36 H 5.985839 5.798783 4.305966 6.373702 6.460855 37 H 6.875730 4.679299 5.931984 5.331552 7.535593 38 H 3.771413 5.620943 5.059966 5.619225 3.252216 39 H 4.683133 7.216726 3.372613 7.354126 4.242472 40 H 4.579173 8.521092 2.162894 9.984517 5.827205 41 H 5.644785 9.388121 2.141289 9.781826 5.304568 42 H 1.081180 6.856190 4.882313 8.266401 3.151920 43 H 7.552466 1.079888 9.794429 2.941804 8.485323 44 H 3.135258 8.549839 5.752519 8.770804 1.080467 45 H 9.158571 2.728234 11.316551 2.161789 9.692177 46 H 7.444989 4.029838 8.801537 2.146367 7.210145 47 H 10.962596 5.069664 13.168886 3.406335 11.134013 48 H 9.599419 5.890128 11.099440 3.406529 9.075848 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151114 8.075783 7.530091 8.391202 33 H 5.786695 4.960660 6.884718 6.204540 7.063387 34 H 6.995800 6.429927 8.227350 7.750845 8.559067 35 H 6.180084 4.658326 7.120031 5.841414 6.973969 36 H 7.649631 6.346201 8.706518 7.581275 8.675805 37 H 6.462064 5.534718 7.555417 6.775282 7.690952 38 H 6.958621 5.260774 7.820174 6.349959 7.554594 39 H 8.744969 6.944580 9.631068 8.023998 9.310147 40 H 11.155496 10.227870 12.390983 11.559712 12.575286 41 H 11.163003 9.422675 12.094964 10.502520 11.794154 42 H 9.281081 8.591497 10.435900 9.826203 10.682587 43 H 2.917285 4.303899 4.247986 5.302277 5.277670 44 H 9.943465 8.441706 10.715189 9.332784 10.435033 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388679 3.331488 0.000000 34 H 9.937550 2.564120 1.782712 0.000000 35 H 8.222562 3.061683 4.264263 4.697651 0.000000 36 H 9.960136 2.503631 4.746087 4.523810 1.777639 37 H 9.003562 2.488678 4.907938 4.832003 1.774801 38 H 8.734627 4.038609 2.564729 3.506023 3.447965 39 H 10.467101 4.296940 4.513388 4.671074 3.444030 40 H 13.940323 4.520142 6.127558 4.696908 6.459983 41 H 12.944511 5.781682 6.577701 6.218661 5.487906 42 H 11.991108 4.678798 3.637623 2.535339 6.706579 43 H 6.619899 5.167465 4.629966 5.200454 5.930450 44 H 11.464905 6.865112 4.777784 5.186224 7.124152 45 H 4.587563 6.826795 5.993628 7.001243 6.635648 46 H 4.601497 5.589851 4.455272 5.929041 3.817717 47 H 2.673790 8.951762 7.780640 9.068274 8.134836 48 H 2.673132 8.066149 6.689150 8.290285 6.069964 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088039 4.628124 2.393980 0.000000 40 H 4.983753 6.205700 5.989703 4.955669 0.000000 41 H 4.457550 6.227714 4.728976 2.502537 4.297242 42 H 6.207352 6.992179 4.582390 5.347781 4.209559 43 H 6.843340 5.656716 6.599126 8.271683 9.361417 44 H 7.147111 8.296635 3.769566 4.603993 6.602421 45 H 7.949969 6.661679 7.480012 9.249013 11.194646 46 H 5.529119 4.944714 4.338151 5.922137 9.465295 47 H 9.687182 8.461118 8.854995 10.690897 13.299183 48 H 7.836229 7.198937 6.441417 8.002393 11.899759 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430334 7.506903 0.000000 44 H 5.508101 4.168238 9.338754 0.000000 45 H 11.601071 9.305400 2.268918 10.391015 0.000000 46 H 8.400471 8.012603 4.772805 7.647525 4.294946 47 H 13.148242 11.264326 4.704703 11.663084 2.461867 48 H 10.447016 10.245136 6.322054 9.320929 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9877219351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000546 -0.000003194 -0.000001969 2 9 0.000000404 -0.000002417 -0.000000335 3 9 -0.000000278 0.000001265 0.000000203 4 8 -0.000000293 0.000001439 0.000000559 5 7 -0.000000372 -0.000001180 0.000002820 6 7 0.000000042 -0.000000330 -0.000001356 7 7 -0.000000177 0.000000176 0.000003709 8 7 -0.000000097 -0.000001262 0.000005152 9 7 -0.000000422 0.000002792 -0.000000543 10 6 0.000000108 -0.000000007 0.000000246 11 6 0.000000156 -0.000000354 -0.000001566 12 6 0.000000247 -0.000001423 0.000001332 13 6 -0.000000138 0.000000352 0.000000201 14 6 0.000000003 0.000000980 -0.000002806 15 6 0.000000366 -0.000000999 -0.000001733 16 6 0.000000268 -0.000000877 0.000000016 17 6 -0.000000376 0.000001938 0.000000405 18 6 0.000000287 -0.000001060 -0.000001534 19 6 -0.000000082 -0.000000612 -0.000000250 20 6 -0.000000396 0.000002243 0.000000464 21 6 0.000000277 -0.000001849 0.000003832 22 6 0.000000580 -0.000002759 -0.000001753 23 6 -0.000000022 0.000000976 0.000000357 24 6 0.000000146 -0.000000338 -0.000001332 25 6 -0.000000313 0.000000021 0.000005228 26 6 0.000000318 -0.000001085 -0.000001700 27 6 -0.000000163 0.000001316 -0.000000885 28 6 0.000000065 -0.000000267 -0.000001579 29 6 -0.000000159 0.000002035 -0.000000533 30 6 -0.000000025 0.000001351 -0.000000997 31 6 -0.000000406 0.000001981 -0.000000755 32 1 0.000000336 -0.000001460 -0.000001994 33 1 0.000000116 -0.000001400 0.000001628 34 1 0.000000283 -0.000002620 0.000000926 35 1 -0.000000168 0.000002011 -0.000002394 36 1 -0.000000069 0.000001478 -0.000002798 37 1 0.000000151 0.000000670 -0.000004066 38 1 -0.000000355 0.000001570 0.000001836 39 1 -0.000000470 0.000002919 0.000000684 40 1 0.000000315 -0.000001615 -0.000000233 41 1 -0.000000577 0.000003486 0.000000711 42 1 0.000000240 -0.000003145 0.000003217 43 1 0.000000729 -0.000003721 -0.000001886 44 1 -0.000000553 0.000001027 0.000006056 45 1 0.000000487 -0.000002348 -0.000002080 46 1 -0.000000267 0.000001907 -0.000000582 47 1 0.000000246 -0.000000943 -0.000001713 48 1 -0.000000540 0.000003332 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001653 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 0.000000085 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 74 DE= -1.14D-11 DEPred=-2.62D-11 R= 4.33D-01 Trust test= 4.33D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00051 0.00225 0.00428 0.00514 0.00578 Eigenvalues --- 0.00861 0.00927 0.01299 0.01485 0.01515 Eigenvalues --- 0.01649 0.01835 0.01955 0.02092 0.02099 Eigenvalues --- 0.02148 0.02154 0.02183 0.02187 0.02196 Eigenvalues --- 0.02203 0.02205 0.02214 0.02238 0.02251 Eigenvalues --- 0.02270 0.02274 0.02283 0.02331 0.02485 Eigenvalues --- 0.02495 0.02527 0.02666 0.02834 0.04019 Eigenvalues --- 0.04835 0.05214 0.05304 0.05625 0.05653 Eigenvalues --- 0.05726 0.05835 0.06826 0.06927 0.07064 Eigenvalues --- 0.07578 0.08080 0.08471 0.09212 0.12154 Eigenvalues --- 0.12783 0.14757 0.15897 0.15945 0.15973 Eigenvalues --- 0.15999 0.16000 0.16004 0.16007 0.16008 Eigenvalues --- 0.16037 0.16070 0.16092 0.16279 0.17181 Eigenvalues --- 0.17517 0.18595 0.20455 0.20705 0.22046 Eigenvalues --- 0.22477 0.22784 0.23384 0.23928 0.24093 Eigenvalues --- 0.24333 0.24602 0.24879 0.24998 0.25152 Eigenvalues --- 0.25439 0.25865 0.26057 0.27070 0.27584 Eigenvalues --- 0.27754 0.29329 0.29648 0.30963 0.31456 Eigenvalues --- 0.33100 0.33809 0.33963 0.34125 0.34553 Eigenvalues --- 0.34562 0.34623 0.34863 0.34989 0.35268 Eigenvalues --- 0.35415 0.35479 0.35501 0.35588 0.35628 Eigenvalues --- 0.35701 0.35758 0.35945 0.36086 0.36344 Eigenvalues --- 0.37196 0.39685 0.40742 0.42124 0.42301 Eigenvalues --- 0.42547 0.43349 0.44237 0.45808 0.46191 Eigenvalues --- 0.46769 0.46868 0.47300 0.47527 0.47694 Eigenvalues --- 0.48050 0.49096 0.49777 0.50609 0.52539 Eigenvalues --- 0.53185 0.53448 0.54784 0.56760 0.60506 Eigenvalues --- 0.64736 0.66125 1.29275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.59956451D-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= 5.11241172D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00021349 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00001 -0.00001 3.29746 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00001 -0.00001 2.60886 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49830 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56139 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00001 0.00001 2.63341 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63705 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61509 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63061 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58576 R33 2.78745 -0.00000 0.00000 0.00001 0.00001 2.78745 R34 2.62051 -0.00000 0.00000 0.00001 0.00001 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61804 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64796 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64588 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71753 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56084 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00001 -0.00001 2.26386 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00001 -0.00001 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88218 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00001 -0.00001 1.89348 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95327 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89581 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11402 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06282 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09299 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09124 A54 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00001 0.00001 2.13953 A56 2.21831 -0.00000 0.00000 -0.00001 -0.00001 2.21831 A57 1.92132 -0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 0.00000 0.00000 -0.00001 -0.00001 2.10996 A59 2.25185 -0.00000 0.00000 0.00001 0.00001 2.25186 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00122 A67 2.12469 -0.00000 0.00000 -0.00001 -0.00001 2.12468 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07719 0.00000 0.00000 -0.00001 -0.00001 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 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0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D124 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001366 0.000006 NO RMS Displacement 0.000213 0.000004 NO Predicted change in Energy=-1.947982D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554537 2.612567 2 9 0 -3.554088 -0.918796 1.742593 3 9 0 -6.940555 -0.985178 -1.485634 4 8 0 -0.784117 0.303349 -1.225322 5 7 0 -2.199444 2.004253 0.782310 6 7 0 1.568148 -1.038741 0.239097 7 7 0 -1.991271 2.741580 -0.327993 8 7 0 -3.824395 3.467201 0.764484 9 7 0 8.693696 0.786806 -1.728494 10 6 0 -1.506134 -0.181077 -0.119024 11 6 0 -0.868131 -1.540068 0.288585 12 6 0 -1.384135 0.833159 1.043677 13 6 0 -2.976525 -0.397966 -0.489641 14 6 0 -0.782421 -2.491843 -0.907227 15 6 0 0.497501 -1.352392 0.898645 16 6 0 -3.934366 -0.761364 0.455048 17 6 0 -3.421665 -0.240816 -1.802837 18 6 0 2.667396 -0.934206 1.067740 19 6 0 -5.270288 -0.964659 0.156689 20 6 0 -4.753956 -0.435983 -2.156014 21 6 0 -3.301379 2.439443 1.411918 22 6 0 2.413736 -1.176139 2.390401 23 6 0 -5.653386 -0.794595 -1.165164 24 6 0 3.971997 -0.574279 0.481003 25 6 0 -2.989417 3.607800 -0.293930 26 6 0 5.156395 -0.666945 1.224024 27 6 0 4.031491 -0.130168 -0.846155 28 6 0 6.373221 -0.315744 0.661582 29 6 0 5.244003 0.222031 -1.419742 30 6 0 6.418303 0.131034 -0.664593 31 6 0 7.678717 0.494295 -1.254002 32 1 0 -1.521199 -1.971834 1.054286 33 1 0 -0.339175 1.142104 1.125815 34 1 0 -1.713569 0.407203 1.991277 35 1 0 -0.121815 -2.072979 -1.666998 36 1 0 -1.771666 -2.649912 -1.342738 37 1 0 -0.384016 -3.456945 -0.587271 38 1 0 -1.023640 1.239268 -1.343965 39 1 0 -2.696374 0.033246 -2.559898 40 1 0 -5.980222 -1.242337 0.925485 41 1 0 -5.096656 -0.314987 -3.176419 42 1 0 -3.668953 1.986709 2.322341 43 1 0 3.092685 -1.145541 3.229596 44 1 0 -3.111417 4.364551 -1.055411 45 1 0 5.134063 -1.027453 2.246670 46 1 0 3.114083 -0.063091 -1.418880 47 1 0 7.287918 -0.390599 1.238667 48 1 0 5.287383 0.567961 -2.446367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441994 0.000000 3 F 8.737542 4.679104 0.000000 4 O 4.533293 4.239681 6.295220 0.000000 5 N 4.974431 3.361759 6.046355 2.987776 0.000000 6 N 2.561294 5.339681 8.681913 3.078780 4.873360 7 N 5.886155 4.486433 6.302720 2.864854 1.348985 8 N 7.043174 4.501859 5.881936 4.817943 2.186550 9 N 9.345899 12.843899 15.736223 9.503465 11.244856 10 C 3.802865 2.864256 5.661019 1.407079 2.463483 11 C 2.834859 3.116806 6.350598 2.386873 3.818162 12 C 3.569233 2.875158 6.370053 2.406050 1.450690 13 C 4.988727 2.363834 4.129208 2.416551 2.827078 14 C 3.953718 4.144655 6.366098 2.813234 5.007730 15 C 1.744941 4.161206 7.819483 2.982493 4.307448 16 C 5.222680 1.351728 3.585180 3.725765 3.281111 17 C 6.218373 3.612100 3.610718 2.754323 3.635539 18 C 2.535282 6.257998 9.941582 4.324653 5.692288 19 C 6.533472 2.337207 2.342528 4.862461 4.316935 20 C 7.371685 4.107545 2.352071 4.143962 4.595000 21 C 5.818038 3.383929 5.776455 4.225463 1.341662 22 C 1.715564 6.008395 10.127333 5.048624 5.829432 23 C 7.477915 3.588527 1.340085 4.991881 4.853444 24 C 3.981459 7.638866 11.095959 5.128587 6.695244 25 C 7.008558 4.995633 6.174714 4.080470 2.086555 26 C 4.699581 8.729540 12.400796 6.498497 7.838289 27 C 4.972467 8.053855 11.023874 4.849927 6.784704 28 C 6.074759 10.004186 13.502420 7.427731 8.881866 29 C 6.290050 9.418507 12.244393 6.031803 7.964311 30 C 6.756570 10.312385 13.430530 7.226269 8.936892 31 C 8.190399 11.711205 14.695768 8.465036 10.198264 32 H 2.790078 2.390668 6.065815 3.303992 4.042679 33 H 3.268034 3.868255 7.411020 2.535612 2.078917 34 H 3.213943 2.282023 6.430320 3.349802 2.061126 35 H 4.399168 4.973726 6.907346 2.506124 5.190325 36 H 4.819701 3.961447 5.432235 3.116214 5.134206 37 H 3.893073 4.681861 7.064340 3.834971 5.915760 38 H 5.159835 4.537318 6.322825 0.973340 2.547305 39 H 6.417871 4.489263 4.494920 2.347504 3.911797 40 H 6.950549 2.580401 2.608039 5.832206 4.985492 41 H 8.324272 5.190451 2.589956 4.773584 5.426255 42 H 5.674338 2.965006 5.834053 4.872565 2.128723 43 H 2.451870 6.814850 11.087156 6.080722 6.626993 44 H 7.964965 5.994876 6.592950 4.683861 3.127286 45 H 4.425587 8.703441 12.638366 6.989322 8.069443 46 H 4.903176 7.429109 10.097052 3.920167 6.111686 47 H 6.776302 10.866556 14.499130 8.468209 9.795591 48 H 7.116049 9.895931 12.363565 6.198717 8.278881 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046919 2.253969 0.000000 9 N 7.614293 10.952216 13.042317 0.000000 10 C 3.211705 2.970008 4.411899 10.371293 0.000000 11 C 2.487818 4.469241 5.834271 10.045471 1.555651 12 C 3.587107 2.427377 3.601526 10.452260 1.547718 13 C 4.647118 3.294481 4.151052 11.795443 1.531812 14 C 2.991780 5.402364 6.896261 10.060855 2.546500 15 C 1.296019 4.945627 6.474972 8.868801 2.534203 16 C 5.513731 4.081591 4.241298 12.908626 2.561757 17 C 5.450176 3.621585 4.527993 12.159091 2.551089 18 C 1.380551 6.096118 7.849057 6.862732 4.403858 19 C 6.839335 4.972231 4.701213 14.199098 3.854722 20 C 6.787406 4.590315 4.962684 13.509897 3.842220 21 C 6.097997 2.198854 1.322499 12.509005 3.526161 22 C 2.315600 6.491708 7.944714 7.762496 4.759490 23 C 7.360850 5.159116 5.023112 14.444962 4.320939 24 C 2.460230 6.870950 8.786219 5.387844 5.524904 25 C 6.530380 1.322042 1.355431 12.104177 4.072629 26 C 3.739496 8.069444 9.897319 4.831485 6.813893 27 C 2.841010 6.692465 8.789208 4.832754 5.585392 28 C 4.877494 8.960536 10.877161 3.508943 7.919073 29 C 4.225305 7.738813 9.876124 3.509227 6.886125 30 C 5.070407 8.811877 10.866698 2.596023 7.949324 31 C 6.474457 9.970779 12.051308 1.157967 9.279320 32 H 3.328553 4.934363 5.913696 10.940659 2.140957 33 H 3.029890 2.720533 4.205163 9.479771 2.159218 34 H 3.991310 3.302339 3.914612 11.058569 2.200561 35 H 2.749332 5.335521 7.093293 9.267976 2.809245 36 H 4.031431 5.490548 6.787721 11.021961 2.768236 37 H 3.215828 6.408760 7.849028 10.085468 3.494240 38 H 3.796416 2.055590 4.153730 9.735461 1.936662 39 H 5.212454 3.579615 4.910804 11.445207 2.724054 40 H 7.582248 5.775339 5.182013 15.049415 4.715373 41 H 7.523908 5.205723 5.608414 13.909861 4.717780 42 H 6.396912 3.226255 2.154748 13.064613 3.916292 43 H 3.358378 7.322073 8.671802 7.725798 5.769972 44 H 7.264271 2.101880 2.150719 12.353703 4.910854 45 H 4.092215 8.461967 10.131770 5.635995 7.099653 46 H 2.467934 5.926284 8.085327 5.652456 4.801036 47 H 5.842515 9.918080 11.772466 3.488056 8.900706 48 H 4.860650 7.886123 10.086608 3.488008 7.220073 11 12 13 14 15 11 C 0.000000 12 C 2.543350 0.000000 13 C 2.520983 2.530304 0.000000 14 C 1.530748 3.901759 3.061500 0.000000 15 C 1.507431 2.887598 3.860974 2.489523 0.000000 16 C 3.167946 3.064746 1.393541 3.845140 4.493054 17 C 3.547201 3.661638 1.395468 3.582575 4.888095 18 C 3.670709 4.420301 5.879357 4.269423 2.216285 19 C 4.441563 4.372767 2.449538 4.858514 5.828227 20 C 4.721727 4.817099 2.436700 4.643179 6.143985 21 C 4.797820 2.528156 3.431085 6.003429 5.391934 22 C 3.914170 4.502751 6.160771 4.777117 2.434821 23 C 5.056459 5.074945 2.789128 5.164637 6.511825 24 C 4.939293 5.566474 7.018204 5.311189 3.584970 25 C 5.598189 3.473435 4.010565 6.515566 6.179348 26 C 6.158921 6.712777 8.315851 6.568259 4.720276 27 C 5.223194 5.816225 7.022187 5.362368 4.126409 28 C 7.353590 7.851277 9.420713 7.641976 5.971175 29 C 6.586468 7.097473 8.296178 6.629146 5.512079 30 C 7.536130 8.018054 9.411335 7.667384 6.300806 31 C 8.920024 9.355716 10.719820 8.979317 7.721010 32 H 1.095088 2.808361 2.641732 2.159569 2.117329 33 H 2.859160 1.092764 3.455015 4.187517 2.640860 34 H 2.721358 1.089913 2.897983 4.203906 3.029662 35 H 2.159928 4.169755 3.513005 1.090458 2.735932 36 H 2.170103 4.239923 2.692716 1.092364 3.443324 37 H 2.162385 4.697364 4.010983 1.092027 2.722897 38 H 3.227090 2.448615 2.687780 3.764321 3.749650 39 H 3.732512 3.917599 2.133165 3.573598 4.907377 40 H 5.160209 5.044371 3.426039 5.651304 6.478714 41 H 5.602455 5.736747 3.423539 5.338591 6.998354 42 H 4.941550 2.861128 3.751450 6.230538 5.525925 43 H 4.949067 5.360542 7.157297 5.826001 3.494438 44 H 6.457800 4.456500 4.797901 7.242673 7.037475 45 H 6.334289 6.884474 8.582849 6.862674 4.839469 46 H 4.577656 5.205902 6.170180 4.619889 3.725550 47 H 8.291265 8.760142 10.408932 8.611066 6.866616 48 H 7.057911 7.533916 8.547161 6.969496 6.149783 16 17 18 19 20 16 C 0.000000 17 C 2.373158 0.000000 18 C 6.632385 6.767397 0.000000 19 C 1.383849 2.789462 7.989855 0.000000 20 C 2.755947 1.392058 8.106620 2.427898 0.000000 21 C 3.400211 4.187231 6.864856 4.127967 4.807098 22 C 6.649513 7.246377 1.368324 8.004900 8.520184 23 C 2.362461 2.386185 8.616308 1.386716 1.385409 24 C 7.908619 7.745538 1.475056 9.256210 9.116756 25 C 4.532492 4.156379 7.381294 5.129601 4.788855 26 C 9.123715 9.106404 2.508180 10.485398 10.473446 27 C 8.096074 7.515119 2.483994 9.392826 8.887820 28 C 10.319282 10.100434 3.778968 11.672503 11.478998 29 C 9.419361 8.686472 3.763423 10.697836 10.046605 30 C 10.451206 9.912559 4.266733 11.768526 11.285620 31 C 11.805135 11.138226 5.704773 13.107072 12.500016 32 H 2.765447 3.843352 4.315227 3.984439 4.807867 33 H 4.122926 4.471154 3.654300 5.449178 5.722853 34 H 2.942360 4.211035 4.673881 4.230599 5.211039 35 H 4.556200 3.776809 4.068820 5.573238 4.937168 36 H 3.387613 2.955999 5.334728 4.162778 3.802230 37 H 4.577944 4.587853 4.291199 5.535397 5.539273 38 H 3.963748 2.855124 4.915695 5.014307 4.169070 39 H 3.354687 1.083650 6.547194 3.873073 2.148707 40 H 2.153642 3.872080 8.654276 1.082663 3.413146 41 H 3.838974 2.167447 8.869996 3.400269 1.083194 42 H 3.333037 4.694690 7.089083 3.995610 5.205990 43 H 7.564730 8.281344 2.213404 8.911498 9.543482 44 H 5.406823 4.675928 8.122763 5.876256 5.191761 45 H 9.247547 9.498305 2.735510 10.612375 10.840036 46 H 7.326651 6.549428 2.672387 8.578632 7.911286 47 H 11.255717 11.134107 4.655528 12.617795 12.511300 48 H 9.758380 8.770164 4.633550 10.981314 10.095579 21 22 23 24 25 21 C 0.000000 22 C 6.833184 0.000000 23 C 4.757340 8.824176 0.000000 24 C 7.927870 2.536970 9.767620 0.000000 25 C 2.091003 7.699725 5.218894 8.157916 0.000000 26 C 9.012152 3.023557 11.071400 1.401238 9.323727 27 C 8.091525 3.766496 9.712882 1.400758 7.973112 28 C 10.087217 4.405295 12.173972 2.421844 10.196382 29 C 9.271396 4.947978 10.947668 2.421764 8.973300 30 C 10.203571 5.203677 12.117468 2.791821 10.036458 31 C 11.465305 6.617557 13.394554 4.229877 11.154583 32 H 4.770357 4.231081 4.835993 5.697106 5.925004 33 H 3.246474 3.814702 6.102477 4.684865 3.888331 34 H 2.643254 4.438572 5.189373 5.964051 4.134462 35 H 6.320704 4.867836 5.699507 4.859970 6.509970 36 H 5.985790 5.798786 4.305982 6.373692 6.460795 37 H 6.875693 4.679319 5.931975 5.331588 7.535568 38 H 3.771393 5.620964 5.059952 5.619239 3.252199 39 H 4.683069 7.216737 3.372613 7.354137 4.242396 40 H 4.579118 8.521085 2.162894 9.984515 5.827153 41 H 5.644708 9.388134 2.141288 9.781843 5.304475 42 H 1.081180 6.856190 4.882245 8.266396 3.151916 43 H 7.552491 1.079887 9.794429 2.941819 8.485367 44 H 3.135257 8.549864 5.752428 8.770824 1.080467 45 H 9.158213 2.728177 11.316532 2.161792 9.691809 46 H 7.445417 4.029887 8.801590 2.146366 7.210663 47 H 10.962315 5.069637 13.168863 3.406335 11.133717 48 H 9.599773 5.890167 11.099481 3.406530 9.076290 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385767 2.791310 0.000000 29 C 2.790601 1.386806 2.428219 0.000000 30 C 2.407500 2.407916 1.400137 1.399111 0.000000 31 C 3.721720 3.722707 2.455595 2.455489 1.438056 32 H 6.806013 6.151080 8.075811 7.530061 8.391203 33 H 5.786501 4.960854 6.884555 6.204698 7.063380 34 H 6.995633 6.430047 8.227206 7.750945 8.559045 35 H 6.180166 4.658138 7.120089 5.841251 6.973925 36 H 7.649736 6.346049 8.706597 7.581134 8.675778 37 H 6.462280 5.534544 7.555597 6.775137 7.690977 38 H 6.958524 5.260943 7.820092 6.350108 7.554617 39 H 8.744960 6.944623 9.631059 8.024038 9.310160 40 H 11.155467 10.227905 12.390956 11.559745 12.575290 41 H 11.163012 9.422705 12.094972 10.502549 11.794172 42 H 9.280892 8.591704 10.435740 9.826397 10.682605 43 H 2.917237 4.303962 4.247962 5.302337 5.277697 44 H 9.943263 8.442004 10.715017 9.333073 10.435083 45 H 1.084559 3.403873 2.134138 3.875032 3.386268 46 H 3.394205 1.083583 3.874809 2.148920 3.394776 47 H 2.149411 3.875386 1.084112 3.408818 2.156555 48 H 3.874780 2.150657 3.408713 1.084208 2.155134 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388669 3.331503 0.000000 34 H 9.937528 2.564133 1.782712 0.000000 35 H 8.222515 3.061682 4.264248 4.697655 0.000000 36 H 9.960102 2.503647 4.746069 4.523824 1.777640 37 H 9.003583 2.488664 4.907945 4.832004 1.774802 38 H 8.734649 4.038608 2.564712 3.506019 3.447988 39 H 10.467112 4.296942 4.513361 4.671075 3.444098 40 H 13.940325 4.520138 6.127569 4.696938 6.460021 41 H 12.944527 5.781687 6.577686 6.218674 5.487981 42 H 11.991127 4.678769 3.637644 2.535344 6.706570 43 H 6.619925 5.167461 4.629997 5.200435 5.930412 44 H 11.464959 6.865085 4.777785 5.186220 7.124153 45 H 4.587557 6.826870 5.993299 7.000967 6.635826 46 H 4.601494 5.589785 4.455666 5.929298 3.817362 47 H 2.673792 8.951806 7.780389 9.068058 8.134951 48 H 2.673132 8.066097 6.689416 8.290468 6.069712 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960462 4.799596 0.000000 39 H 3.088025 4.628141 2.393955 0.000000 40 H 4.983779 6.205678 5.989697 4.955670 0.000000 41 H 4.457558 6.227726 4.728959 2.502543 4.297241 42 H 6.207315 6.992140 4.582374 5.347727 4.209502 43 H 6.843338 5.656723 6.599160 8.271698 9.361407 44 H 7.147040 8.296606 3.769545 4.603905 6.602362 45 H 7.950177 6.662046 7.479839 9.248996 11.194599 46 H 5.528832 4.944343 4.338491 5.922213 9.465361 47 H 9.687321 8.461389 8.854854 10.690875 13.299138 48 H 7.835999 7.198672 6.441658 8.002449 11.899811 41 42 43 44 45 41 H 0.000000 42 H 6.129641 0.000000 43 H 10.430348 7.506920 0.000000 44 H 5.507987 4.168235 9.338805 0.000000 45 H 11.601083 9.305052 2.268770 10.390639 0.000000 46 H 8.400514 8.012989 4.772891 7.648069 4.294948 47 H 13.148246 11.264056 4.704648 11.662778 2.461857 48 H 10.447050 10.245457 6.322132 9.321411 4.959178 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.485395 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893982 0.0617845 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9891812132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 -0.000011 0.000004 Rot= 1.000000 -0.000008 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000001285 -0.000002869 0.000000571 2 9 0.000000597 -0.000002394 -0.000000135 3 9 -0.000000657 0.000001321 -0.000000205 4 8 0.000000200 0.000000655 0.000001057 5 7 -0.000001412 -0.000002408 0.000003070 6 7 -0.000002699 -0.000000730 -0.000001102 7 7 -0.000002394 0.000001973 0.000005637 8 7 0.000000379 -0.000001323 0.000006621 9 7 -0.000000829 0.000003031 -0.000000120 10 6 -0.000000377 0.000000882 -0.000000903 11 6 0.000000905 -0.000000987 -0.000001250 12 6 0.000001497 -0.000002406 0.000001096 13 6 -0.000000190 -0.000000421 0.000003718 14 6 -0.000000086 0.000002346 -0.000001841 15 6 0.000001402 -0.000000155 -0.000006027 16 6 0.000002503 -0.000000082 -0.000001920 17 6 -0.000001224 0.000001885 -0.000000346 18 6 0.000003015 -0.000001164 -0.000000096 19 6 -0.000001947 -0.000000707 -0.000001629 20 6 0.000001144 0.000002707 -0.000000180 21 6 0.000000054 -0.000000637 0.000003666 22 6 -0.000001039 -0.000002686 -0.000002918 23 6 -0.000000128 0.000000418 0.000002819 24 6 -0.000000263 -0.000000223 -0.000001380 25 6 0.000001620 -0.000000429 0.000001599 26 6 -0.000001123 -0.000001657 -0.000001786 27 6 0.000000148 0.000001234 0.000000543 28 6 0.000001276 0.000000506 -0.000003113 29 6 -0.000000772 0.000002475 -0.000001576 30 6 -0.000000984 0.000000937 0.000001267 31 6 0.000001335 0.000001639 -0.000002040 32 1 -0.000000143 -0.000001665 -0.000002000 33 1 0.000000161 -0.000001286 0.000002074 34 1 -0.000000062 -0.000002886 0.000001036 35 1 -0.000000226 0.000001782 -0.000002735 36 1 -0.000000179 0.000001293 -0.000002889 37 1 0.000000365 0.000000473 -0.000004193 38 1 -0.000000070 0.000001572 0.000001677 39 1 -0.000000969 0.000002739 0.000000376 40 1 0.000000560 -0.000001562 -0.000000203 41 1 -0.000000556 0.000003436 0.000000832 42 1 0.000000415 -0.000003903 0.000003050 43 1 0.000000675 -0.000003713 -0.000001761 44 1 -0.000000928 0.000001306 0.000006240 45 1 0.000000532 -0.000002583 -0.000002153 46 1 -0.000000634 0.000001929 -0.000000768 47 1 0.000000170 -0.000001011 -0.000001783 48 1 -0.000000347 0.000003347 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002082 RMS 0.000000511 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 5.90D-10 DEPred=-1.95D-10 R=-3.03D+00 Trust test=-3.03D+00 RLast= 8.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00240 0.00302 0.00469 0.00602 Eigenvalues --- 0.00868 0.00931 0.01282 0.01466 0.01516 Eigenvalues --- 0.01669 0.01844 0.01963 0.02096 0.02102 Eigenvalues --- 0.02147 0.02155 0.02186 0.02187 0.02198 Eigenvalues --- 0.02204 0.02208 0.02217 0.02239 0.02257 Eigenvalues --- 0.02273 0.02275 0.02284 0.02344 0.02475 Eigenvalues --- 0.02506 0.02623 0.02735 0.02855 0.04078 Eigenvalues --- 0.04864 0.05232 0.05302 0.05642 0.05665 Eigenvalues --- 0.05728 0.05849 0.06295 0.06994 0.07118 Eigenvalues --- 0.07778 0.08311 0.08490 0.09202 0.12243 Eigenvalues --- 0.13527 0.14856 0.15917 0.15975 0.15985 Eigenvalues --- 0.15999 0.16000 0.16005 0.16008 0.16009 Eigenvalues --- 0.16036 0.16082 0.16120 0.16280 0.17250 Eigenvalues --- 0.17605 0.19008 0.20553 0.21041 0.22044 Eigenvalues --- 0.22470 0.22784 0.23371 0.23958 0.24069 Eigenvalues --- 0.24342 0.24633 0.24880 0.25003 0.25182 Eigenvalues --- 0.25429 0.25903 0.26055 0.27122 0.27711 Eigenvalues --- 0.27832 0.29427 0.29842 0.30892 0.31488 Eigenvalues --- 0.33006 0.33856 0.33992 0.34138 0.34560 Eigenvalues --- 0.34564 0.34631 0.34946 0.34985 0.35314 Eigenvalues --- 0.35468 0.35481 0.35505 0.35588 0.35628 Eigenvalues --- 0.35722 0.35763 0.35967 0.36086 0.36356 Eigenvalues --- 0.37248 0.39933 0.40763 0.42213 0.42384 Eigenvalues --- 0.42688 0.43421 0.44152 0.45848 0.46204 Eigenvalues --- 0.46741 0.46840 0.47346 0.47536 0.47703 Eigenvalues --- 0.48056 0.48970 0.49832 0.50689 0.52659 Eigenvalues --- 0.53146 0.53572 0.54815 0.56740 0.60360 Eigenvalues --- 0.64577 0.65789 1.29427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.34843589D-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=T Rises=F RFO-DIIS coefs: 0.35439 0.64561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012046 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 3.29746 0.00000 0.00001 0.00001 0.00002 3.29748 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00001 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00001 -0.00001 2.44911 R11 2.60886 0.00000 0.00000 0.00001 0.00001 2.60887 R12 2.49830 -0.00000 -0.00000 -0.00000 -0.00001 2.49829 R13 2.49916 0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56139 0.00000 0.00000 0.00000 0.00001 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63341 -0.00000 -0.00000 -0.00000 -0.00001 2.63340 R25 2.63705 0.00000 0.00000 0.00000 0.00001 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61509 0.00000 0.00000 0.00000 0.00001 2.61510 R30 2.63061 -0.00000 -0.00000 -0.00000 -0.00001 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58576 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00001 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00001 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61804 0.00000 0.00000 0.00000 0.00001 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64796 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00001 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64588 -0.00000 -0.00000 -0.00000 -0.00001 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71753 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56084 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26386 0.00000 0.00000 0.00001 0.00001 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00001 1.79304 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00001 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00001 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92122 A13 1.91068 0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00001 1.94853 A17 1.85778 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D100 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13329 -0.00000 0.00001 -0.00000 0.00001 -3.13328 D102 0.02157 0.00000 0.00002 -0.00000 0.00002 0.02159 D103 0.00820 0.00000 0.00001 -0.00000 0.00001 0.00820 D104 -3.12013 0.00000 0.00002 -0.00000 0.00002 -3.12011 D105 3.13497 0.00000 -0.00001 0.00000 -0.00000 3.13497 D106 -0.00387 0.00000 -0.00001 0.00000 -0.00001 -0.00387 D107 -0.00651 -0.00000 -0.00001 0.00000 -0.00000 -0.00652 D108 3.13783 -0.00000 -0.00001 -0.00000 -0.00001 3.13783 D109 -0.00444 -0.00000 -0.00001 -0.00000 -0.00001 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12406 -0.00000 -0.00002 0.00000 -0.00002 3.12404 D112 -0.01089 -0.00000 -0.00001 0.00000 -0.00001 -0.01090 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13991 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13949 0.00000 0.00001 0.00000 0.00001 -3.13948 D119 3.13391 -0.00000 -0.00001 0.00000 -0.00001 3.13390 D120 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00450 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14114 -0.00000 -0.00001 -0.00000 -0.00001 3.14113 D123 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00209 -0.00000 -0.00001 -0.00000 -0.00001 -0.00210 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000732 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-6.041041D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554414 2.612612 2 9 0 -3.554120 -0.918792 1.742585 3 9 0 -6.940532 -0.985279 -1.485700 4 8 0 -0.784109 0.303338 -1.225305 5 7 0 -2.199484 2.004258 0.782285 6 7 0 1.568150 -1.038735 0.239113 7 7 0 -1.991296 2.741574 -0.328022 8 7 0 -3.824345 3.467306 0.764499 9 7 0 8.693697 0.786761 -1.728527 10 6 0 -1.506142 -0.181078 -0.119014 11 6 0 -0.868130 -1.540057 0.288623 12 6 0 -1.384177 0.833167 1.043680 13 6 0 -2.976523 -0.397993 -0.489646 14 6 0 -0.782420 -2.491854 -0.907169 15 6 0 0.497502 -1.352351 0.898669 16 6 0 -3.934374 -0.761384 0.455029 17 6 0 -3.421645 -0.240882 -1.802857 18 6 0 2.667400 -0.934169 1.067756 19 6 0 -5.270293 -0.964705 0.156653 20 6 0 -4.753925 -0.436075 -2.156050 21 6 0 -3.301373 2.439521 1.411924 22 6 0 2.413731 -1.176034 2.390426 23 6 0 -5.653371 -0.794676 -1.165206 24 6 0 3.971998 -0.574265 0.481006 25 6 0 -2.989391 3.607848 -0.293944 26 6 0 5.156426 -0.667149 1.223950 27 6 0 4.031459 -0.129958 -0.846087 28 6 0 6.373253 -0.315960 0.661496 29 6 0 5.243969 0.222228 -1.419686 30 6 0 6.418301 0.131016 -0.664610 31 6 0 7.678718 0.494253 -1.254035 32 1 0 -1.521193 -1.971813 1.054335 33 1 0 -0.339222 1.142118 1.125857 34 1 0 -1.713646 0.407213 1.991269 35 1 0 -0.121868 -2.072981 -1.666981 36 1 0 -1.771675 -2.649988 -1.342635 37 1 0 -0.383952 -3.456930 -0.587208 38 1 0 -1.023638 1.239253 -1.343969 39 1 0 -2.696349 0.033171 -2.559916 40 1 0 -5.980230 -1.242376 0.925448 41 1 0 -5.096610 -0.315108 -3.176463 42 1 0 -3.668951 1.986800 2.322353 43 1 0 3.092679 -1.145383 3.229621 44 1 0 -3.111373 4.364603 -1.055424 45 1 0 5.134118 -1.027829 2.246535 46 1 0 3.114025 -0.062720 -1.418755 47 1 0 7.287974 -0.390986 1.238520 48 1 0 5.287326 0.568311 -2.446259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442013 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533257 4.239685 6.295227 0.000000 5 N 4.974394 3.361761 6.046372 2.987780 0.000000 6 N 2.561299 5.339706 8.681907 3.078766 4.873388 7 N 5.886107 4.486436 6.302745 2.864858 1.348984 8 N 7.043133 4.501946 5.882136 4.817992 2.186549 9 N 9.345897 12.843930 15.736207 9.503459 11.244904 10 C 3.802847 2.864260 5.661021 1.407078 2.463485 11 C 2.834861 3.116812 6.350596 2.386869 3.818164 12 C 3.569196 2.875148 6.370054 2.406053 1.450693 13 C 4.988719 2.363832 4.129212 2.416555 2.827085 14 C 3.953736 4.144640 6.366067 2.813239 5.007729 15 C 1.744951 4.161227 7.819483 2.982465 4.307448 16 C 5.222688 1.351729 3.585184 3.725765 3.281115 17 C 6.218363 3.612100 3.610717 2.754331 3.635559 18 C 2.535285 6.258030 9.941585 4.324635 5.692312 19 C 6.533487 2.337207 2.342529 4.862467 4.316946 20 C 7.371678 4.107542 2.352072 4.143966 4.595020 21 C 5.818008 3.384003 5.776587 4.225502 1.341662 22 C 1.715562 6.008421 10.127338 5.048587 5.829420 23 C 7.477921 3.588524 1.340086 4.991889 4.853461 24 C 3.981459 7.638896 11.095953 5.128571 6.695278 25 C 7.008511 4.995682 6.174837 4.080500 2.086557 26 C 4.699588 8.729600 12.400798 6.498511 7.838425 27 C 4.972457 8.053850 11.023850 4.849871 6.784625 28 C 6.074766 10.004244 13.502419 7.427745 8.881995 29 C 6.290042 9.418506 12.244366 6.031757 7.964252 30 C 6.756567 10.312413 13.430515 7.226257 8.936933 31 C 8.190399 11.711237 14.695753 8.465029 10.198313 32 H 2.790082 2.390676 6.065828 3.303992 4.042676 33 H 3.267959 3.868238 7.411028 2.535634 2.078919 34 H 3.213939 2.281990 6.430295 3.349802 2.061125 35 H 4.399219 4.973696 6.907253 2.506099 5.190306 36 H 4.819701 3.961405 5.432201 3.116277 5.134229 37 H 3.893090 4.681885 7.064354 3.834959 5.915763 38 H 5.159795 4.537324 6.322837 0.973340 2.547313 39 H 6.417857 4.489266 4.494916 2.347518 3.911824 40 H 6.950564 2.580393 2.608048 5.832207 4.985496 41 H 8.324262 5.190447 2.589953 4.773590 5.426278 42 H 5.674315 2.965094 5.834189 4.872600 2.128719 43 H 2.451869 6.814877 11.087164 6.080677 6.626966 44 H 7.964916 5.994926 6.593090 4.683897 3.127290 45 H 4.425600 8.703524 12.638376 6.989356 8.069653 46 H 4.903159 7.429070 10.097015 3.920060 6.111494 47 H 6.776312 10.866631 14.499136 8.468237 9.795775 48 H 7.116039 9.895911 12.363528 6.198650 8.278754 6 7 8 9 10 6 N 0.000000 7 N 5.223220 0.000000 8 N 7.046945 2.253965 0.000000 9 N 7.614293 10.952250 13.042311 0.000000 10 C 3.211713 2.970009 4.411957 10.371304 0.000000 11 C 2.487817 4.469241 5.834325 10.045472 1.555652 12 C 3.587140 2.427381 3.601534 10.452312 1.547716 13 C 4.647117 3.294492 4.151171 11.795444 1.531810 14 C 2.991772 5.402366 6.896330 10.060852 2.546498 15 C 1.296015 4.945615 6.474987 8.868797 2.534197 16 C 5.513739 4.081597 4.241426 12.908634 2.561756 17 C 5.450162 3.621613 4.528149 12.159074 2.551089 18 C 1.380556 6.096124 7.849058 6.862729 4.403865 19 C 6.839341 4.972247 4.701378 14.199104 3.854724 20 C 6.787388 4.590344 4.962873 13.509872 3.842217 21 C 6.098032 2.198852 1.322498 12.509027 3.526211 22 C 2.315600 6.491677 7.944674 7.762494 4.759478 23 C 7.360845 5.159141 5.023304 14.444951 4.320940 24 C 2.460230 6.870967 8.786219 5.387844 5.524911 25 C 6.530395 1.322039 1.355435 12.104177 4.072663 26 C 3.739479 8.069568 9.897427 4.831486 6.813929 27 C 2.841026 6.692359 8.789082 4.832756 5.585363 28 C 4.877482 8.960655 10.877257 3.508940 7.919108 29 C 4.225315 7.738727 9.876007 3.509231 6.886102 30 C 5.070404 8.811902 10.866691 2.596025 7.949332 31 C 6.474456 9.970813 12.051306 1.157966 9.279331 32 H 3.328552 4.934361 5.913757 10.940659 2.140959 33 H 3.029934 2.720546 4.205135 9.479843 2.159225 34 H 3.991365 3.302339 3.914612 11.058649 2.200554 35 H 2.749367 5.335495 7.093321 9.268014 2.809220 36 H 4.031438 5.490593 6.787838 11.021985 2.768261 37 H 3.215770 6.408759 7.849106 10.085397 3.494242 38 H 3.796411 2.055597 4.153771 9.735462 1.936663 39 H 5.212437 3.579651 4.910946 11.445185 2.724059 40 H 7.582253 5.775348 5.182166 15.049422 4.715370 41 H 7.523884 5.205757 5.608609 13.909824 4.717777 42 H 6.396950 3.226251 2.154751 13.064638 3.916339 43 H 3.358377 7.322025 8.671732 7.725789 5.769956 44 H 7.264284 2.101883 2.150719 12.353692 4.910891 45 H 4.092186 8.462167 10.131966 5.635997 7.099709 46 H 2.467967 5.926050 8.085089 5.652461 4.800966 47 H 5.842498 9.918258 11.772627 3.488053 8.900755 48 H 4.860668 7.885958 10.086411 3.488011 7.220032 11 12 13 14 15 11 C 0.000000 12 C 2.543345 0.000000 13 C 2.520979 2.530298 0.000000 14 C 1.530746 3.901754 3.061481 0.000000 15 C 1.507428 2.887600 3.860968 2.489522 0.000000 16 C 3.167945 3.064736 1.393536 3.845117 4.493060 17 C 3.547194 3.661643 1.395471 3.582547 4.888080 18 C 3.670711 4.420332 5.879359 4.269423 2.216286 19 C 4.441564 4.372763 2.449540 4.858488 5.828235 20 C 4.721717 4.817099 2.436701 4.643144 6.143970 21 C 4.797866 2.528165 3.431178 6.003480 5.391955 22 C 3.914166 4.502746 6.160763 4.777122 2.434822 23 C 5.056456 5.074944 2.789131 5.164606 6.511822 24 C 4.939292 5.566514 7.018204 5.311184 3.584966 25 C 5.598219 3.473443 4.010639 6.515607 6.179347 26 C 6.158902 6.712893 8.315872 6.568190 4.720263 27 C 5.223210 5.816180 7.022158 5.362436 4.126411 28 C 7.353576 7.851388 9.420732 7.641917 5.971165 29 C 6.586480 7.097446 8.296152 6.629199 5.512079 30 C 7.536127 8.018100 9.411333 7.667377 6.300800 31 C 8.920023 9.355769 10.719820 8.979310 7.721006 32 H 1.095089 2.808344 2.641737 2.159566 2.117332 33 H 2.859155 1.092765 3.455018 4.187526 2.640852 34 H 2.721353 1.089914 2.897958 4.203893 3.029689 35 H 2.159931 4.169748 3.512942 1.090458 2.735962 36 H 2.170102 4.239931 2.692718 1.092365 3.443322 37 H 2.162386 4.697359 4.010990 1.092027 2.722874 38 H 3.227089 2.448624 2.687788 3.764325 3.749627 39 H 3.732507 3.917613 2.133170 3.573576 4.907359 40 H 5.160206 5.044359 3.426037 5.651275 6.478721 41 H 5.602443 5.736750 3.423540 5.338554 6.998334 42 H 4.941596 2.861130 3.751538 6.230587 5.525952 43 H 4.949064 5.360525 7.157286 5.826011 3.494440 44 H 6.457834 4.456511 4.797980 7.242721 7.037474 45 H 6.334254 6.884645 8.582883 6.862554 4.839448 46 H 4.577687 5.205768 6.170124 4.620033 3.725559 47 H 8.291242 8.760292 10.408963 8.610975 6.866602 48 H 7.057934 7.533842 8.547121 6.969593 6.149788 16 17 18 19 20 16 C 0.000000 17 C 2.373154 0.000000 18 C 6.632399 6.767388 0.000000 19 C 1.383852 2.789462 7.989870 0.000000 20 C 2.755943 1.392055 8.106608 2.427896 0.000000 21 C 3.400313 4.187342 6.864874 4.128087 4.807223 22 C 6.649521 7.246361 1.368321 8.004913 8.520169 23 C 2.362460 2.386186 8.616311 1.386712 1.385412 24 C 7.908629 7.745524 1.475053 9.256220 9.116737 25 C 4.532564 4.156486 7.381290 5.129697 4.788980 26 C 9.123748 9.106403 2.508176 10.485425 10.473436 27 C 8.096055 7.515083 2.483990 9.392811 8.887783 28 C 10.319313 10.100431 3.778965 11.672528 11.478985 29 C 9.419343 8.686435 3.763419 10.697820 10.046566 30 C 10.451213 9.912540 4.266728 11.768531 11.285594 31 C 11.805144 11.138208 5.704770 13.107078 12.499990 32 H 2.765457 3.843356 4.315228 3.984452 4.807871 33 H 4.122917 4.471173 3.654329 5.449176 5.722867 34 H 2.942327 4.211019 4.673943 4.230569 5.211016 35 H 4.556141 3.776716 4.068869 5.573168 4.937064 36 H 3.387578 2.956010 5.334735 4.162737 3.802219 37 H 4.577961 4.587848 4.291151 5.535418 5.539269 38 H 3.963751 2.855138 4.915683 5.014317 4.169082 39 H 3.354685 1.083650 6.547179 3.873072 2.148701 40 H 2.153642 3.872079 8.654291 1.082662 3.413148 41 H 3.838970 2.167444 8.869977 3.400266 1.083194 42 H 3.333146 4.694793 7.089106 3.995739 5.206110 43 H 7.564740 8.281326 2.213398 8.911514 9.543467 44 H 5.406898 4.676047 8.122752 5.876358 5.191904 45 H 9.247596 9.498313 2.735505 10.612416 10.840033 46 H 7.326604 6.549371 2.672384 8.578594 7.911235 47 H 11.255761 11.134112 4.655525 12.617831 12.511294 48 H 9.758346 8.770116 4.633547 10.981285 10.095531 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757470 8.824176 0.000000 24 C 7.927890 2.536968 9.767616 0.000000 25 C 2.091006 7.699682 5.219013 8.157914 0.000000 26 C 9.012275 3.023575 11.071406 1.401236 9.323837 27 C 8.091432 3.766476 9.712858 1.400757 7.972979 28 C 10.087329 4.405309 12.173976 2.421843 10.196482 29 C 9.271314 4.947963 10.947642 2.421764 8.973178 30 C 10.203590 5.203673 12.117457 2.791819 10.036455 31 C 11.465330 6.617555 13.394544 4.229878 11.154586 32 H 4.770406 4.231079 4.836001 5.697104 5.925038 33 H 3.246448 3.814671 6.102484 4.684915 3.888323 34 H 2.643255 4.438607 5.189345 5.964121 4.134464 35 H 6.320726 4.867887 5.699418 4.860014 6.509972 36 H 5.985872 5.798784 4.305953 6.373701 6.460889 37 H 6.875755 4.679297 5.931986 5.331523 7.535609 38 H 3.771427 5.620927 5.059965 5.619231 3.252227 39 H 4.683170 7.216715 3.372613 7.354117 4.242501 40 H 4.579224 8.521100 2.162894 9.984525 5.827238 41 H 5.644834 9.388113 2.141290 9.781815 5.304608 42 H 1.081180 6.856178 4.882376 8.266421 3.151922 43 H 7.552447 1.079888 9.794431 2.941813 8.485298 44 H 3.135259 8.549814 5.752561 8.770815 1.080467 45 H 9.158417 2.728218 11.316548 2.161790 9.692004 46 H 7.445219 4.029856 8.801549 2.146366 7.210406 47 H 10.962487 5.069658 13.168875 3.406334 11.133883 48 H 9.599623 5.890145 11.099445 3.406530 9.076083 26 27 28 29 30 26 C 0.000000 27 C 2.416439 0.000000 28 C 1.385769 2.791309 0.000000 29 C 2.790603 1.386806 2.428219 0.000000 30 C 2.407500 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805991 6.151096 8.075794 7.530074 8.391199 33 H 5.786641 4.960806 6.884690 6.204677 7.063443 34 H 6.995779 6.430037 8.227345 7.750951 8.559120 35 H 6.180148 4.658254 7.120079 5.841347 6.973963 36 H 7.649679 6.346138 8.706554 7.581214 8.675794 37 H 6.462117 5.534584 7.555447 6.775154 7.690903 38 H 6.958575 5.260858 7.820139 6.350037 7.554613 39 H 8.744951 6.944582 9.631048 8.023996 9.310135 40 H 11.155496 10.227890 12.390984 11.559730 12.575296 41 H 11.162989 9.422663 12.094946 10.502503 11.794135 42 H 9.281013 8.591623 10.435852 9.826327 10.682627 43 H 2.917272 4.303927 4.247985 5.302307 5.277688 44 H 9.943369 8.441858 10.715112 9.332937 10.435070 45 H 1.084560 3.403872 2.134143 3.875034 3.386269 46 H 3.394205 1.083584 3.874809 2.148920 3.394777 47 H 2.149413 3.875385 1.084112 3.408819 2.156553 48 H 3.874781 2.150658 3.408712 1.084208 2.155134 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388741 3.331476 0.000000 34 H 9.937609 2.564107 1.782712 0.000000 35 H 8.222551 3.061684 4.264276 4.697650 0.000000 36 H 9.960121 2.503623 4.746097 4.523799 1.777639 37 H 9.003508 2.488685 4.907936 4.832001 1.774800 38 H 8.734650 4.038609 2.564742 3.506025 3.447958 39 H 10.467088 4.296948 4.513395 4.671070 3.444004 40 H 13.940333 4.520144 6.127556 4.696899 6.459954 41 H 12.944489 5.781690 6.577706 6.218654 5.487870 42 H 11.991156 4.678819 3.637606 2.535336 6.706594 43 H 6.619919 5.167462 4.629948 5.200463 5.930469 44 H 11.464952 6.865124 4.777784 5.186224 7.124159 45 H 4.587561 6.826830 5.993500 7.001169 6.635762 46 H 4.601497 5.589817 4.455514 5.929208 3.817560 47 H 2.673791 8.951780 7.780567 9.068236 8.134912 48 H 2.673133 8.066122 6.689344 8.290429 6.069850 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960524 4.799585 0.000000 39 H 3.088063 4.628127 2.393977 0.000000 40 H 4.983725 6.205700 5.989703 4.955669 0.000000 41 H 4.457554 6.227715 4.728972 2.502535 4.297242 42 H 6.207382 6.992207 4.582403 5.347819 4.209624 43 H 6.843339 5.656712 6.599111 8.271672 9.361426 44 H 7.147151 8.296652 3.769577 4.604025 6.602455 45 H 7.950063 6.661811 7.479929 9.248995 11.194643 46 H 5.528997 4.944490 4.338315 5.922153 9.465324 47 H 9.687243 8.461190 8.854932 10.690871 13.299177 48 H 7.836129 7.198752 6.441543 8.002397 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129761 0.000000 43 H 10.430327 7.506886 0.000000 44 H 5.508146 4.168239 9.338726 0.000000 45 H 11.601064 9.305254 2.268865 10.390832 0.000000 46 H 8.400462 8.012813 4.772841 7.647796 4.294946 47 H 13.148223 11.264225 4.704689 11.662943 2.461861 48 H 10.446998 10.245324 6.322091 9.321181 4.959179 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893938 0.0617845 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9853184653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 0.000007 -0.000006 Rot= 1.000000 0.000005 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2263 2113. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2500 997. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 0.000000268 -0.000003042 -0.000002857 2 9 0.000000328 -0.000002316 -0.000000533 3 9 -0.000000123 0.000001215 0.000000378 4 8 -0.000000434 0.000001611 0.000000443 5 7 0.000000551 -0.000000557 0.000003150 6 7 0.000001516 -0.000000040 -0.000001863 7 7 0.000000496 -0.000000514 0.000003001 8 7 -0.000000511 -0.000001269 0.000004289 9 7 -0.000000097 0.000002477 -0.000000889 10 6 0.000000249 -0.000000508 0.000000631 11 6 -0.000000206 -0.000000373 -0.000001756 12 6 -0.000000517 -0.000001050 0.000001408 13 6 -0.000000081 0.000000627 -0.000001142 14 6 0.000000016 0.000000617 -0.000003202 15 6 -0.000000287 -0.000001554 0.000000200 16 6 -0.000000676 -0.000001205 0.000000727 17 6 0.000000086 0.000002013 0.000000916 18 6 -0.000001017 -0.000001180 -0.000002223 19 6 0.000000902 -0.000000582 0.000000574 20 6 -0.000001042 0.000002089 0.000000778 21 6 0.000000213 -0.000002610 0.000003699 22 6 0.000001228 -0.000002761 -0.000001149 23 6 -0.000000101 0.000001217 -0.000000818 24 6 0.000000379 -0.000000212 -0.000001364 25 6 -0.000001092 0.000000551 0.000006729 26 6 0.000000773 -0.000001110 -0.000001556 27 6 -0.000000451 0.000001458 -0.000001066 28 6 -0.000000124 -0.000000649 -0.000000885 29 6 -0.000000143 0.000002033 -0.000000376 30 6 0.000000156 0.000001162 -0.000001699 31 6 -0.000000871 0.000002675 -0.000000171 32 1 0.000000621 -0.000001356 -0.000002143 33 1 0.000000086 -0.000001451 0.000001393 34 1 0.000000448 -0.000002528 0.000000942 35 1 -0.000000147 0.000002094 -0.000002269 36 1 -0.000000008 0.000001580 -0.000002739 37 1 0.000000082 0.000000745 -0.000003958 38 1 -0.000000303 0.000001593 0.000001895 39 1 -0.000000351 0.000002876 0.000000773 40 1 0.000000168 -0.000001629 -0.000000293 41 1 -0.000000611 0.000003485 0.000000653 42 1 0.000000263 -0.000002814 0.000003297 43 1 0.000000754 -0.000003661 -0.000002044 44 1 -0.000000365 0.000000896 0.000005950 45 1 0.000000413 -0.000002417 -0.000002225 46 1 -0.000000187 0.000001956 -0.000000490 47 1 0.000000314 -0.000000965 -0.000001812 48 1 -0.000000562 0.000003386 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006729 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 0.000001057 RMS 0.000000203 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 19 75 76 DE= -5.04D-10 DEPred=-6.04D-10 R= 8.34D-01 Trust test= 8.34D-01 RLast= 5.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00086 0.00245 0.00330 0.00465 0.00558 Eigenvalues --- 0.00845 0.00936 0.01281 0.01480 0.01516 Eigenvalues --- 0.01660 0.01840 0.01955 0.02097 0.02104 Eigenvalues --- 0.02147 0.02155 0.02185 0.02188 0.02199 Eigenvalues --- 0.02204 0.02208 0.02217 0.02238 0.02256 Eigenvalues --- 0.02272 0.02275 0.02284 0.02343 0.02476 Eigenvalues --- 0.02506 0.02619 0.02669 0.02836 0.04084 Eigenvalues --- 0.04866 0.05172 0.05306 0.05643 0.05667 Eigenvalues --- 0.05727 0.05824 0.06680 0.06998 0.07044 Eigenvalues --- 0.07827 0.08445 0.08645 0.09234 0.12357 Eigenvalues --- 0.14587 0.14884 0.15723 0.15934 0.15994 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16014 Eigenvalues --- 0.16041 0.16080 0.16112 0.16302 0.17219 Eigenvalues --- 0.17637 0.19450 0.20566 0.21289 0.22086 Eigenvalues --- 0.22535 0.22727 0.23339 0.23862 0.24097 Eigenvalues --- 0.24340 0.24506 0.24889 0.24996 0.25126 Eigenvalues --- 0.25469 0.25868 0.25965 0.27042 0.27651 Eigenvalues --- 0.28142 0.29495 0.29907 0.30628 0.31671 Eigenvalues --- 0.32685 0.33933 0.34006 0.34138 0.34543 Eigenvalues --- 0.34571 0.34620 0.34917 0.34982 0.35363 Eigenvalues --- 0.35413 0.35485 0.35509 0.35599 0.35638 Eigenvalues --- 0.35712 0.35796 0.35970 0.36089 0.36434 Eigenvalues --- 0.37183 0.40117 0.40886 0.42226 0.42542 Eigenvalues --- 0.43030 0.43460 0.44300 0.45775 0.46310 Eigenvalues --- 0.46780 0.46854 0.47269 0.47533 0.47707 Eigenvalues --- 0.47966 0.49030 0.49823 0.50612 0.52555 Eigenvalues --- 0.52926 0.53538 0.54835 0.56710 0.60753 Eigenvalues --- 0.64050 0.65816 1.29050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.63293868D-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= 8.57857380D-04 Quartic linear search produced a step of -0.12299. Iteration 1 RMS(Cart)= 0.00015210 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 3.29748 -0.00000 -0.00000 -0.00001 -0.00001 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44911 0.00000 0.00000 0.00001 0.00001 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00001 -0.00001 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00001 2.63341 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63705 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63061 R31 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04868 R49 2.64394 -0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56084 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00001 -0.00001 2.26386 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88218 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00001 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13258 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00001 2.18044 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00001 0.00001 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00001 -0.00001 2.20383 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11483 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12609 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 -0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 -0.00000 -0.00001 -0.00001 1.92132 A58 2.10997 0.00000 -0.00000 0.00001 0.00001 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 0.00000 -0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00122 A67 2.12470 -0.00000 -0.00000 -0.00001 -0.00001 2.12469 A68 2.15726 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10625 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 -0.00000 0.00001 0.00001 2.07719 A72 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 -0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 -0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14154 0.00000 0.00000 0.00001 0.00002 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12641 -0.00000 0.00000 -0.00002 -0.00002 3.12639 D5 -2.89692 -0.00000 0.00000 0.00001 0.00001 -2.89691 D6 -0.81805 0.00000 0.00000 0.00001 0.00001 -0.81804 D7 1.30440 -0.00000 -0.00000 0.00001 0.00001 1.30441 D8 3.02890 -0.00000 -0.00001 -0.00002 -0.00003 3.02887 D9 0.01425 0.00000 0.00000 0.00001 0.00001 0.01426 D10 -1.02037 0.00000 -0.00000 -0.00000 -0.00000 -1.02037 D11 1.05647 -0.00000 -0.00000 -0.00001 -0.00001 1.05646 D12 3.12623 0.00000 -0.00000 -0.00000 -0.00001 3.12623 D13 1.96556 -0.00000 -0.00001 -0.00004 -0.00005 1.96551 D14 -2.24078 -0.00000 -0.00002 -0.00004 -0.00006 -2.24083 D15 -0.17102 -0.00000 -0.00001 -0.00004 -0.00005 -0.17107 D16 -0.02011 0.00000 -0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01895 0.00000 0.00001 0.00003 0.00004 -3.01891 D19 0.12945 0.00000 0.00001 0.00004 0.00005 0.12950 D20 -0.00435 0.00000 -0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 -0.00000 0.00000 0.00000 3.13943 D22 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13477 -0.00000 -0.00000 0.00001 0.00001 -3.13476 D24 -0.00420 -0.00000 -0.00000 -0.00001 -0.00001 -0.00421 D25 3.13211 0.00000 -0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13261 -0.00000 -0.00000 -0.00001 -0.00001 -3.13262 D28 -0.00734 0.00000 0.00000 0.00001 0.00001 -0.00733 D29 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D30 -0.92498 0.00000 0.00000 0.00003 0.00003 -0.92495 D31 1.22746 -0.00000 0.00000 0.00003 0.00003 1.22749 D32 -3.00605 0.00000 0.00000 0.00003 0.00003 -3.00603 D33 -2.99103 0.00000 0.00000 0.00003 0.00003 -2.99100 D34 -0.83859 -0.00000 0.00000 0.00003 0.00003 -0.83856 D35 1.21108 -0.00000 0.00000 0.00003 0.00003 1.21111 D36 1.16895 -0.00000 0.00000 0.00002 0.00003 1.16898 D37 -2.96179 -0.00000 0.00000 0.00003 0.00003 -2.96176 D38 -0.91212 -0.00000 0.00000 0.00002 0.00003 -0.91209 D39 1.29118 -0.00000 0.00000 -0.00000 0.00000 1.29118 D40 -0.78927 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94436 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 0.00000 0.00000 0.00000 0.00001 1.25839 D44 -0.85262 0.00000 0.00000 0.00000 0.00001 -0.85261 D45 -0.83185 0.00000 0.00000 0.00000 0.00001 -0.83184 D46 -2.91229 0.00000 0.00000 0.00001 0.00001 -2.91228 D47 1.25989 0.00000 0.00000 0.00001 0.00001 1.25990 D48 -3.04127 0.00000 -0.00000 0.00000 0.00000 -3.04127 D49 0.10202 0.00000 -0.00000 -0.00000 -0.00001 0.10201 D50 1.18382 0.00000 -0.00000 -0.00000 -0.00000 1.18381 D51 -1.95608 0.00000 -0.00000 -0.00001 -0.00001 -1.95609 D52 -0.93495 -0.00000 -0.00000 -0.00000 -0.00001 -0.93496 D53 2.20834 -0.00000 -0.00000 -0.00001 -0.00001 2.20833 D54 1.10696 0.00000 0.00001 0.00003 0.00004 1.10700 D55 -0.99400 0.00000 0.00001 0.00004 0.00004 -0.99395 D56 -3.08677 0.00000 0.00001 0.00004 0.00004 -3.08672 D57 -1.06130 -0.00000 0.00001 0.00003 0.00004 -1.06127 D58 3.12092 -0.00000 0.00001 0.00003 0.00004 3.12096 D59 1.02815 -0.00000 0.00001 0.00003 0.00004 1.02819 D60 -3.12775 0.00000 0.00001 0.00004 0.00004 -3.12771 D61 1.05447 0.00000 0.00001 0.00004 0.00004 1.05452 D62 -1.03829 0.00000 0.00001 0.00004 0.00004 -1.03825 D63 1.86204 0.00000 0.00000 0.00003 0.00003 1.86207 D64 -1.28189 0.00000 0.00000 0.00003 0.00003 -1.28186 D65 -2.25747 0.00000 0.00000 0.00003 0.00003 -2.25744 D66 0.88179 -0.00000 0.00000 0.00003 0.00003 0.88182 D67 -0.17287 -0.00000 0.00000 0.00003 0.00003 -0.17284 D68 2.96639 -0.00000 0.00000 0.00003 0.00003 2.96642 D69 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 0.00000 0.00000 0.00000 0.00001 -3.13536 D72 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 -0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 -0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D86 -3.12638 0.00000 -0.00000 0.00002 0.00002 -3.12636 D87 3.13878 -0.00000 0.00000 -0.00001 -0.00001 3.13877 D88 0.00708 0.00000 -0.00000 0.00001 0.00001 0.00709 D89 -2.95590 0.00000 -0.00003 0.00024 0.00022 -2.95569 D90 0.18580 0.00000 -0.00003 0.00024 0.00022 0.18602 D91 0.19413 0.00000 -0.00003 0.00026 0.00023 0.19436 D92 -2.94735 0.00000 -0.00003 0.00026 0.00023 -2.94712 D93 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 -0.00000 0.00001 0.00001 -3.13327 D102 0.02159 0.00000 -0.00000 0.00003 0.00002 0.02162 D103 0.00820 0.00000 -0.00000 0.00001 0.00001 0.00821 D104 -3.12011 0.00000 -0.00000 0.00003 0.00002 -3.12009 D105 3.13497 -0.00000 0.00000 -0.00001 -0.00001 3.13496 D106 -0.00387 0.00000 0.00000 -0.00001 -0.00001 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00001 -0.00001 -0.00653 D108 3.13783 0.00000 0.00000 -0.00001 -0.00001 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 -0.00000 -0.00000 0.00000 0.00000 -3.13938 D111 3.12404 -0.00000 0.00000 -0.00002 -0.00002 3.12402 D112 -0.01090 -0.00000 0.00000 -0.00001 -0.00001 -0.01091 D113 0.00112 0.00000 -0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 -0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00001 -0.00001 3.13389 D120 -0.00450 -0.00000 -0.00000 -0.00001 -0.00001 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000997 0.000006 NO RMS Displacement 0.000152 0.000004 NO Predicted change in Energy=-1.570273D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.554445 2.612612 2 9 0 -3.554079 -0.918724 1.742629 3 9 0 -6.940571 -0.985261 -1.485571 4 8 0 -0.784122 0.303264 -1.225365 5 7 0 -2.199428 2.004273 0.782193 6 7 0 1.568143 -1.038747 0.239118 7 7 0 -1.991255 2.741545 -0.328146 8 7 0 -3.824317 3.467289 0.764350 9 7 0 8.693681 0.786880 -1.728447 10 6 0 -1.506136 -0.181105 -0.119041 11 6 0 -0.868136 -1.540078 0.288630 12 6 0 -1.384130 0.833183 1.043613 13 6 0 -2.976529 -0.398009 -0.489635 14 6 0 -0.782431 -2.491906 -0.907140 15 6 0 0.497497 -1.352373 0.898678 16 6 0 -3.934364 -0.761355 0.455078 17 6 0 -3.421680 -0.240928 -1.802837 18 6 0 2.667391 -0.934187 1.067759 19 6 0 -5.270291 -0.964662 0.156740 20 6 0 -4.753973 -0.436110 -2.155993 21 6 0 -3.301325 2.439539 1.411815 22 6 0 2.413730 -1.176062 2.390430 23 6 0 -5.653398 -0.794667 -1.165118 24 6 0 3.971988 -0.574262 0.481019 25 6 0 -2.989365 3.607806 -0.294096 26 6 0 5.156444 -0.667395 1.223889 27 6 0 4.031418 -0.129681 -0.845984 28 6 0 6.373270 -0.316173 0.661455 29 6 0 5.243928 0.222540 -1.419562 30 6 0 6.418288 0.131084 -0.664559 31 6 0 7.678702 0.494357 -1.253964 32 1 0 -1.521203 -1.971811 1.054351 33 1 0 -0.339169 1.142123 1.125747 34 1 0 -1.713576 0.407270 1.991229 35 1 0 -0.121839 -2.073072 -1.666940 36 1 0 -1.771679 -2.650006 -1.342631 37 1 0 -0.384012 -3.456990 -0.587146 38 1 0 -1.023633 1.239181 -1.344049 39 1 0 -2.696395 0.033090 -2.559920 40 1 0 -5.980217 -1.242298 0.925558 41 1 0 -5.096680 -0.315168 -3.176402 42 1 0 -3.668893 1.986855 2.322266 43 1 0 3.092682 -1.145395 3.229621 44 1 0 -3.111358 4.364528 -1.055607 45 1 0 5.134152 -1.028310 2.246393 46 1 0 3.113963 -0.062256 -1.418595 47 1 0 7.288014 -0.391394 1.238417 48 1 0 5.287262 0.568839 -2.446064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441977 0.000000 3 F 8.737530 4.679105 0.000000 4 O 4.533295 4.239682 6.295226 0.000000 5 N 4.974427 3.361759 6.046362 2.987778 0.000000 6 N 2.561298 5.339673 8.681913 3.078775 4.873346 7 N 5.886151 4.486434 6.302733 2.864854 1.348984 8 N 7.043164 4.501907 5.882039 4.817967 2.186549 9 N 9.345886 12.843873 15.736242 9.503459 11.244785 10 C 3.802863 2.864256 5.661021 1.407079 2.463484 11 C 2.834858 3.116806 6.350596 2.386871 3.818164 12 C 3.569228 2.875148 6.370050 2.406052 1.450691 13 C 4.988719 2.363833 4.129210 2.416554 2.827082 14 C 3.953719 4.144660 6.366101 2.813227 5.007729 15 C 1.744944 4.161198 7.819479 2.982489 4.307441 16 C 5.222666 1.351728 3.585182 3.725766 3.281113 17 C 6.218368 3.612100 3.610718 2.754330 3.635548 18 C 2.535281 6.257984 9.941580 4.324655 5.692277 19 C 6.533458 2.337208 2.342529 4.862465 4.316940 20 C 7.371675 4.107544 2.352072 4.143967 4.595009 21 C 5.818030 3.383970 5.776522 4.225483 1.341662 22 C 1.715564 6.008379 10.127326 5.048627 5.829425 23 C 7.477903 3.588526 1.340086 4.991887 4.853451 24 C 3.981454 7.638848 11.095961 5.128585 6.695217 25 C 7.008551 4.995660 6.174780 4.080485 2.086556 26 C 4.699583 8.729574 12.400805 6.498564 7.838479 27 C 4.972448 8.053773 11.023866 4.849824 6.784406 28 C 6.074759 10.004212 13.502435 7.427789 8.882016 29 C 6.290032 9.418431 12.244392 6.031717 7.964035 30 C 6.756558 10.312358 13.430539 7.226261 8.936831 31 C 8.190388 11.711180 14.695783 8.465029 10.198198 32 H 2.790076 2.390670 6.065808 3.303992 4.042685 33 H 3.268020 3.868240 7.411022 2.535625 2.078918 34 H 3.213947 2.281997 6.430299 3.349803 2.061126 35 H 4.399181 4.973726 6.907339 2.506108 5.190315 36 H 4.819697 3.961454 5.432241 3.116220 5.134215 37 H 3.893071 4.681877 7.064353 3.834961 5.915761 38 H 5.159832 4.537321 6.322841 0.973340 2.547306 39 H 6.417871 4.489264 4.494919 2.347513 3.911810 40 H 6.950528 2.580398 2.608043 5.832207 4.985493 41 H 8.324263 5.190449 2.589955 4.773591 5.426265 42 H 5.674327 2.965055 5.834121 4.872584 2.128721 43 H 2.451877 6.814833 11.087147 6.080717 6.626971 44 H 7.964960 5.994904 6.593026 4.683878 3.127288 45 H 4.425594 8.703513 12.638367 6.989432 8.069810 46 H 4.903150 7.428974 10.097032 3.919949 6.111148 47 H 6.776308 10.866613 14.499151 8.468302 9.795862 48 H 7.116027 9.895822 12.363562 6.198575 8.278445 6 7 8 9 10 6 N 0.000000 7 N 5.223190 0.000000 8 N 7.046904 2.253967 0.000000 9 N 7.614297 10.952143 13.042197 0.000000 10 C 3.211700 2.970008 4.411930 10.371280 0.000000 11 C 2.487818 4.469240 5.834299 10.045481 1.555650 12 C 3.587095 2.427379 3.601530 10.452212 1.547717 13 C 4.647114 3.294487 4.151115 11.795441 1.531811 14 C 2.991784 5.402360 6.896300 10.060899 2.546498 15 C 1.296018 4.945619 6.474972 8.868801 2.534199 16 C 5.513725 4.081595 4.241367 12.908615 2.561756 17 C 5.450176 3.621598 4.528073 12.159107 2.551090 18 C 1.380552 6.096108 7.849033 6.862726 4.403856 19 C 6.839332 4.972239 4.701301 14.199097 3.854722 20 C 6.787406 4.590330 4.962781 13.509919 3.842220 21 C 6.097984 2.198853 1.322499 12.508905 3.526187 22 C 2.315603 6.491702 7.944689 7.762478 4.759488 23 C 7.360849 5.159128 5.023211 14.444975 4.320940 24 C 2.460231 6.870924 8.786171 5.387841 5.524897 25 C 6.530364 1.322041 1.355432 12.104072 4.072648 26 C 3.739462 8.069652 9.897517 4.831486 6.813949 27 C 2.841051 6.692136 8.788853 4.832755 5.585302 28 C 4.877471 8.960705 10.877314 3.508941 7.919119 29 C 4.225335 7.738504 9.875775 3.509229 6.886047 30 C 5.070408 8.811815 10.866600 2.596024 7.949310 31 C 6.474460 9.970711 12.051198 1.157967 9.279307 32 H 3.328554 4.934366 5.913734 10.940667 2.140958 33 H 3.029875 2.720542 4.205148 9.479715 2.159222 34 H 3.991308 3.302339 3.914611 11.058531 2.200557 35 H 2.749350 5.335506 7.093315 9.268037 2.809236 36 H 4.031438 5.490557 6.787783 11.022015 2.768241 37 H 3.215823 6.408756 7.849069 10.085510 3.494240 38 H 3.796403 2.055590 4.153751 9.735427 1.936663 39 H 5.212459 3.579632 4.910876 11.445234 2.724057 40 H 7.582240 5.775344 5.182095 15.049405 4.715371 41 H 7.523909 5.205739 5.608513 13.909894 4.717780 42 H 6.396900 3.226253 2.154749 13.064512 3.916318 43 H 3.358378 7.322050 8.671753 7.725756 5.769966 44 H 7.264257 2.101881 2.150719 12.353592 4.910873 45 H 4.092149 8.462357 10.132178 5.636001 7.099750 46 H 2.468017 5.925675 8.084718 5.652460 4.800862 47 H 5.842481 9.918380 11.772768 3.488052 8.900785 48 H 4.860698 7.885622 10.086062 3.488009 7.219952 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901755 3.061500 0.000000 15 C 1.507430 2.887591 3.860969 2.489524 0.000000 16 C 3.167944 3.064737 1.393539 3.845143 4.493047 17 C 3.547198 3.661639 1.395469 3.582570 4.888091 18 C 3.670707 4.420294 5.879353 4.269424 2.216282 19 C 4.441562 4.372761 2.449539 4.858519 5.828222 20 C 4.721722 4.817097 2.436700 4.643175 6.143980 21 C 4.797844 2.528159 3.431135 6.003459 5.391934 22 C 3.914168 4.502746 6.160766 4.777118 2.434822 23 C 5.056457 5.074942 2.789129 5.164639 6.511820 24 C 4.939293 5.566455 7.018200 5.311200 3.584967 25 C 5.598205 3.473439 4.010606 6.515586 6.179344 26 C 6.158883 6.712923 8.315887 6.568132 4.720248 27 C 5.223237 5.815999 7.022130 5.362554 4.126430 28 C 7.353564 7.851389 9.420746 7.641882 5.971155 29 C 6.586506 7.097272 8.296129 6.629313 5.512095 30 C 7.536134 8.018012 9.411330 7.667416 6.300803 31 C 8.920032 9.355672 10.719817 8.979355 7.721010 32 H 1.095088 2.808361 2.641727 2.159567 2.117330 33 H 2.859156 1.092764 3.455016 4.187514 2.640848 34 H 2.721355 1.089914 2.897966 4.203902 3.029662 35 H 2.159930 4.169747 3.512996 1.090458 2.735942 36 H 2.170102 4.239924 2.692723 1.092365 3.443324 37 H 2.162385 4.697360 4.010988 1.092027 2.722892 38 H 3.227089 2.448616 2.687790 3.764316 3.749642 39 H 3.732509 3.917606 2.133167 3.573590 4.907377 40 H 5.160206 5.044361 3.426038 5.651308 6.478705 41 H 5.602450 5.736747 3.423539 5.338585 6.998349 42 H 4.941577 2.861129 3.751498 6.230572 5.525926 43 H 4.949068 5.360526 7.157288 5.826009 3.494441 44 H 6.457817 4.456506 4.797944 7.242695 7.037473 45 H 6.334209 6.884754 8.582906 6.862422 4.839414 46 H 4.577738 5.205489 6.170072 4.620245 3.725594 47 H 8.291221 8.760343 10.408989 8.610902 6.866587 48 H 7.057975 7.533604 8.547085 6.969764 6.149813 16 17 18 19 20 16 C 0.000000 17 C 2.373156 0.000000 18 C 6.632376 6.767400 0.000000 19 C 1.383850 2.789462 7.989848 0.000000 20 C 2.755946 1.392056 8.106620 2.427897 0.000000 21 C 3.400265 4.187288 6.864835 4.128029 4.807161 22 C 6.649501 7.246377 1.368322 8.004889 8.520180 23 C 2.362461 2.386185 8.616306 1.386714 1.385410 24 C 7.908608 7.745543 1.475054 9.256204 9.116761 25 C 4.532533 4.156435 7.381276 5.129653 4.788921 26 C 9.123743 9.106434 2.508174 10.485417 10.473464 27 C 8.096015 7.515092 2.483991 9.392787 8.887808 28 C 10.319307 10.100467 3.778963 11.672523 11.479021 29 C 9.419308 8.686452 3.763419 10.697803 10.046600 30 C 10.451193 9.912569 4.266726 11.768520 11.285632 31 C 11.805123 11.138240 5.704768 13.107069 12.500034 32 H 2.765443 3.843344 4.315224 3.984434 4.807857 33 H 4.122918 4.471164 3.654288 5.449173 5.722861 34 H 2.942336 4.211023 4.673882 4.230575 5.211022 35 H 4.556194 3.776793 4.068838 5.573234 4.937153 36 H 3.387620 2.956002 5.334731 4.162785 3.802232 37 H 4.577956 4.587852 4.291189 5.535413 5.539275 38 H 3.963755 2.855142 4.915689 5.014319 4.169087 39 H 3.354686 1.083650 6.547203 3.873072 2.148705 40 H 2.153642 3.872079 8.654263 1.082663 3.413147 41 H 3.838973 2.167445 8.869999 3.400267 1.083194 42 H 3.333095 4.694743 7.089060 3.995677 5.206051 43 H 7.564717 8.281340 2.213398 8.911486 9.543475 44 H 5.406865 4.675990 8.122746 5.876313 5.191836 45 H 9.247597 9.498341 2.735498 10.612405 10.840052 46 H 7.326547 6.549365 2.672386 8.578562 7.911254 47 H 11.255765 11.134154 4.655524 12.617832 12.511333 48 H 9.758300 8.770127 4.633547 10.981263 10.095567 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757406 8.824168 0.000000 24 C 7.927829 2.536963 9.767620 0.000000 25 C 2.091004 7.699709 5.218958 8.157876 0.000000 26 C 9.012336 3.023580 11.071415 1.401236 9.323938 27 C 8.091209 3.766457 9.712863 1.400757 7.972753 28 C 10.087357 4.405305 12.173991 2.421842 10.196550 29 C 9.271091 4.947943 10.947655 2.421762 8.972949 30 C 10.203488 5.203659 12.117473 2.791817 10.036372 31 C 11.465213 6.617540 13.394565 4.229875 11.154487 32 H 4.770390 4.231078 4.835984 5.697105 5.925026 33 H 3.246459 3.814689 6.102479 4.684840 3.888328 34 H 2.643253 4.438577 5.189351 5.964041 4.134462 35 H 6.320721 4.867853 5.699499 4.859998 6.509976 36 H 5.985838 5.798785 4.305988 6.373706 6.460836 37 H 6.875727 4.679311 5.931985 5.331588 7.535589 38 H 3.771409 5.620960 5.059968 5.619224 3.252213 39 H 4.683120 7.216743 3.372613 7.354150 4.242450 40 H 4.579174 8.521068 2.162894 9.984502 5.827201 41 H 5.644771 9.388132 2.141289 9.781851 5.304544 42 H 1.081180 6.856165 4.882312 8.266353 3.151918 43 H 7.552450 1.079887 9.794419 2.941799 8.485328 44 H 3.135258 8.549849 5.752500 8.770785 1.080467 45 H 9.158590 2.728236 11.316546 2.161788 9.692223 46 H 7.444872 4.029834 8.801550 2.146367 7.210025 47 H 10.962588 5.069662 13.168893 3.406335 11.134034 48 H 9.599301 5.890121 11.099460 3.406529 9.075728 26 27 28 29 30 26 C 0.000000 27 C 2.416442 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721721 3.722707 2.455594 2.455491 1.438058 32 H 6.805969 6.151123 8.075779 7.530101 8.391205 33 H 5.786686 4.960568 6.884695 6.204450 7.063328 34 H 6.995776 6.429856 8.227317 7.750773 8.559013 35 H 6.180056 4.658357 7.120011 5.841445 6.973975 36 H 7.649618 6.346230 8.706511 7.581305 8.675817 37 H 6.462069 5.534800 7.555434 6.775364 7.691004 38 H 6.958641 5.260741 7.820188 6.349928 7.554586 39 H 8.744996 6.944605 9.631098 8.024028 9.310179 40 H 11.155480 10.227860 12.390968 11.559704 12.575276 41 H 11.163027 9.422709 12.094995 10.502561 11.794193 42 H 9.281058 8.591410 10.435865 9.826111 10.682520 43 H 2.917286 4.303888 4.247981 5.302264 5.277659 44 H 9.943485 8.441630 10.715196 9.332702 10.434995 45 H 1.084560 3.403872 2.134146 3.875035 3.386272 46 H 3.394207 1.083584 3.874812 2.148921 3.394778 47 H 2.149414 3.875388 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800437 0.000000 33 H 8.388616 3.331499 0.000000 34 H 9.937492 2.564132 1.782712 0.000000 35 H 8.222572 3.061682 4.264248 4.697651 0.000000 36 H 9.960150 2.503640 4.746074 4.523818 1.777639 37 H 9.003618 2.488669 4.907937 4.832004 1.774802 38 H 8.734616 4.038609 2.564723 3.506020 3.447972 39 H 10.467136 4.296936 4.513381 4.671070 3.444077 40 H 13.940314 4.520131 6.127558 4.696909 6.460017 41 H 12.944555 5.781676 6.577697 6.218659 5.487964 42 H 11.991034 4.678805 3.637623 2.535338 6.706591 43 H 6.619886 5.167465 4.629970 5.200433 5.930433 44 H 11.464858 6.865108 4.777786 5.186222 7.124160 45 H 4.587564 6.826779 5.993652 7.001241 6.635597 46 H 4.601496 5.589868 4.455145 5.928953 3.817783 47 H 2.673790 8.951754 7.780635 9.068253 8.134805 48 H 2.673132 8.066164 6.689036 8.290199 6.070017 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960473 4.799587 0.000000 39 H 3.088025 4.628133 2.393977 0.000000 40 H 4.983785 6.205695 5.989706 4.955669 0.000000 41 H 4.457558 6.227724 4.728978 2.502540 4.297242 42 H 6.207365 6.992180 4.582388 5.347774 4.209566 43 H 6.843343 5.656728 6.599144 8.271699 9.361388 44 H 7.147084 8.296628 3.769561 4.603966 6.602414 45 H 7.949937 6.661648 7.480047 9.249036 11.194624 46 H 5.529170 4.944831 4.338086 5.922159 9.465287 47 H 9.687165 8.461119 8.855020 10.690929 13.299168 48 H 7.836273 7.199043 6.441366 8.002423 11.899754 41 42 43 44 45 41 H 0.000000 42 H 6.129701 0.000000 43 H 10.430343 7.506876 0.000000 44 H 5.508070 4.168237 9.338765 0.000000 45 H 11.601087 9.305406 2.268931 10.391070 0.000000 46 H 8.400507 8.012492 4.772793 7.647405 4.294946 47 H 13.148273 11.264307 4.704702 11.663116 2.461869 48 H 10.447063 10.245021 6.322039 9.320807 4.959181 46 47 48 46 H 0.000000 47 H 4.958906 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893972 0.0617851 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9890489991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 0.000005 0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1344 232. 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 2827 2532. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 0.000001092 -0.000003285 -0.000000572 2 9 0.000000384 -0.000002499 -0.000000132 3 9 -0.000000177 0.000001326 0.000000085 4 8 -0.000000225 0.000001181 0.000000923 5 7 -0.000000141 -0.000001861 0.000002892 6 7 -0.000001140 -0.000000274 -0.000001302 7 7 -0.000001169 0.000001083 0.000004757 8 7 0.000000038 -0.000001261 0.000005939 9 7 -0.000000357 0.000003005 -0.000000518 10 6 -0.000000339 0.000000604 -0.000000432 11 6 0.000000435 -0.000000998 -0.000001450 12 6 0.000000655 -0.000001661 0.000001446 13 6 0.000000080 0.000000077 0.000001688 14 6 -0.000000058 0.000001527 -0.000002393 15 6 0.000000613 -0.000000656 -0.000003696 16 6 0.000000979 -0.000000507 -0.000001107 17 6 -0.000000765 0.000001843 0.000000055 18 6 0.000001832 -0.000001181 -0.000000604 19 6 -0.000000496 -0.000000659 -0.000000461 20 6 0.000000484 0.000002495 0.000000230 21 6 -0.000000425 -0.000001218 0.000003632 22 6 -0.000000192 -0.000002664 -0.000002620 23 6 -0.000000561 0.000000690 0.000001169 24 6 -0.000000266 -0.000000367 -0.000001360 25 6 0.000000565 -0.000000308 0.000003430 26 6 -0.000000354 -0.000001262 -0.000001649 27 6 0.000000071 0.000001145 -0.000000463 28 6 0.000000727 -0.000000073 -0.000001969 29 6 -0.000000641 0.000002248 -0.000001005 30 6 -0.000000434 0.000001281 -0.000000207 31 6 0.000000107 0.000001678 -0.000001076 32 1 0.000000200 -0.000001422 -0.000002070 33 1 0.000000169 -0.000001411 0.000001735 34 1 0.000000282 -0.000002625 0.000000922 35 1 -0.000000170 0.000001935 -0.000002547 36 1 -0.000000074 0.000001410 -0.000002805 37 1 0.000000242 0.000000582 -0.000004097 38 1 -0.000000381 0.000001495 0.000001726 39 1 -0.000000625 0.000002890 0.000000543 40 1 0.000000330 -0.000001587 -0.000000260 41 1 -0.000000609 0.000003457 0.000000724 42 1 0.000000408 -0.000003495 0.000003184 43 1 0.000000591 -0.000003809 -0.000001821 44 1 -0.000000688 0.000001119 0.000006167 45 1 0.000000576 -0.000002291 -0.000002187 46 1 -0.000000348 0.000001925 -0.000000580 47 1 0.000000197 -0.000000951 -0.000001763 48 1 -0.000000422 0.000003329 -0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001115 RMS 0.000000214 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 75 76 77 DE= -2.27D-11 DEPred=-1.57D-10 R= 1.45D-01 Trust test= 1.45D-01 RLast= 4.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00258 0.00266 0.00486 0.00550 Eigenvalues --- 0.00808 0.00935 0.01263 0.01489 0.01515 Eigenvalues --- 0.01640 0.01841 0.01954 0.02097 0.02106 Eigenvalues --- 0.02147 0.02155 0.02185 0.02187 0.02199 Eigenvalues --- 0.02204 0.02209 0.02217 0.02238 0.02253 Eigenvalues --- 0.02273 0.02275 0.02284 0.02340 0.02489 Eigenvalues --- 0.02506 0.02624 0.02678 0.02837 0.04065 Eigenvalues --- 0.04879 0.05168 0.05322 0.05643 0.05670 Eigenvalues --- 0.05725 0.05848 0.06763 0.07009 0.07037 Eigenvalues --- 0.07813 0.08398 0.08643 0.09250 0.12387 Eigenvalues --- 0.14687 0.15114 0.15637 0.15927 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16032 0.16074 0.16081 0.16256 0.17255 Eigenvalues --- 0.17636 0.19653 0.20547 0.21653 0.22053 Eigenvalues --- 0.22578 0.22722 0.23344 0.23917 0.24114 Eigenvalues --- 0.24336 0.24492 0.24879 0.25001 0.25037 Eigenvalues --- 0.25389 0.25809 0.25965 0.27027 0.27794 Eigenvalues --- 0.28224 0.29353 0.29757 0.30703 0.31680 Eigenvalues --- 0.32599 0.33936 0.34012 0.34094 0.34552 Eigenvalues --- 0.34573 0.34627 0.34922 0.35012 0.35344 Eigenvalues --- 0.35472 0.35489 0.35514 0.35577 0.35631 Eigenvalues --- 0.35716 0.35775 0.35973 0.36109 0.36387 Eigenvalues --- 0.37189 0.40204 0.40933 0.42217 0.42594 Eigenvalues --- 0.43150 0.43565 0.44318 0.45801 0.46299 Eigenvalues --- 0.46722 0.46870 0.47300 0.47523 0.47659 Eigenvalues --- 0.47957 0.48832 0.49848 0.50838 0.52549 Eigenvalues --- 0.52908 0.53405 0.54870 0.56666 0.60812 Eigenvalues --- 0.63710 0.65956 1.29379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.78058483D-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: 0.47356 0.52644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00001 0.00000 0.00001 3.29747 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63341 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63705 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63061 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56084 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26386 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 0.00000 -0.00000 1.91183 A20 1.88218 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20383 0.00000 0.00001 0.00000 0.00001 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 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D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000564 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-9.072947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554414 2.612616 2 9 0 -3.554106 -0.918757 1.742604 3 9 0 -6.940543 -0.985272 -1.485654 4 8 0 -0.784112 0.303314 -1.225323 5 7 0 -2.199467 2.004266 0.782253 6 7 0 1.568149 -1.038738 0.239117 7 7 0 -1.991281 2.741570 -0.328063 8 7 0 -3.824359 3.467280 0.764426 9 7 0 8.693694 0.786794 -1.728503 10 6 0 -1.506138 -0.181085 -0.119020 11 6 0 -0.868130 -1.540061 0.288631 12 6 0 -1.384160 0.833178 1.043658 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782423 -2.491871 -0.907152 15 6 0 0.497502 -1.352354 0.898677 16 6 0 -3.934370 -0.761369 0.455049 17 6 0 -3.421654 -0.240901 -1.802848 18 6 0 2.667399 -0.934173 1.067758 19 6 0 -5.270292 -0.964684 0.156686 20 6 0 -4.753939 -0.436090 -2.156029 21 6 0 -3.301374 2.439514 1.411871 22 6 0 2.413734 -1.176035 2.390430 23 6 0 -5.653378 -0.794671 -1.165174 24 6 0 3.971997 -0.574265 0.481010 25 6 0 -2.989393 3.607826 -0.294007 26 6 0 5.156438 -0.667263 1.223919 27 6 0 4.031444 -0.129835 -0.846043 28 6 0 6.373266 -0.316064 0.661472 29 6 0 5.243953 0.222361 -1.419635 30 6 0 6.418299 0.131037 -0.664593 31 6 0 7.678715 0.494286 -1.254012 32 1 0 -1.521194 -1.971807 1.054347 33 1 0 -0.339204 1.142127 1.125817 34 1 0 -1.713618 0.407240 1.991258 35 1 0 -0.121855 -2.073014 -1.666960 36 1 0 -1.771675 -2.649992 -1.342627 37 1 0 -0.383973 -3.456950 -0.587177 38 1 0 -1.023634 1.239229 -1.343995 39 1 0 -2.696361 0.033137 -2.559916 40 1 0 -5.980226 -1.242340 0.925489 41 1 0 -5.096631 -0.315135 -3.176442 42 1 0 -3.668953 1.986801 2.322303 43 1 0 3.092684 -1.145374 3.229622 44 1 0 -3.111380 4.364568 -1.055498 45 1 0 5.134138 -1.028049 2.246468 46 1 0 3.113999 -0.062511 -1.418684 47 1 0 7.287997 -0.391180 1.238466 48 1 0 5.287300 0.568541 -2.446176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533269 4.239683 6.295226 0.000000 5 N 4.974404 3.361754 6.046366 2.987781 0.000000 6 N 2.561299 5.339697 8.681909 3.078770 4.873377 7 N 5.886121 4.486432 6.302742 2.864860 1.348984 8 N 7.043145 4.501909 5.882064 4.817975 2.186549 9 N 9.345893 12.843913 15.736219 9.503461 11.244870 10 C 3.802852 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569206 2.875146 6.370052 2.406053 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953731 4.144649 6.366078 2.813236 5.007730 15 C 1.744948 4.161220 7.819482 2.982474 4.307447 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635556 18 C 2.535283 6.258017 9.941583 4.324642 5.692304 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595015 21 C 5.818017 3.383968 5.776535 4.225488 1.341662 22 C 1.715563 6.008410 10.127335 5.048600 5.829424 23 C 7.477916 3.588525 1.340086 4.991887 4.853455 24 C 3.981457 7.638883 11.095956 5.128577 6.695263 25 C 7.008524 4.995661 6.174800 4.080492 2.086557 26 C 4.699586 8.729597 12.400801 6.498534 7.838462 27 C 4.972453 8.053822 11.023854 4.849850 6.784540 28 C 6.074763 10.004239 13.502425 7.427764 8.882019 29 C 6.290037 9.418479 12.244374 6.031740 7.964170 30 C 6.756563 10.312397 13.430523 7.226259 8.936903 31 C 8.190394 11.711219 14.695763 8.465030 10.198279 32 H 2.790081 2.390678 6.065822 3.303992 4.042679 33 H 3.267981 3.868238 7.411025 2.535629 2.078918 34 H 3.213939 2.281993 6.430299 3.349803 2.061125 35 H 4.399205 4.973708 6.907283 2.506104 5.190311 36 H 4.819701 3.961424 5.432214 3.116257 5.134223 37 H 3.893086 4.681884 7.064351 3.834961 5.915762 38 H 5.159805 4.537321 6.322838 0.973340 2.547312 39 H 6.417860 4.489265 4.494917 2.347515 3.911821 40 H 6.950556 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773589 5.426273 42 H 5.674321 2.965048 5.834128 4.872586 2.128720 43 H 2.451872 6.814866 11.087159 6.080689 6.626969 44 H 7.964931 5.994907 6.593051 4.683888 3.127289 45 H 4.425598 8.703528 12.638374 6.989388 8.069735 46 H 4.903154 7.429032 10.097019 3.920011 6.111351 47 H 6.776311 10.866632 14.499143 8.468266 9.795830 48 H 7.116033 9.895877 12.363538 6.198618 8.278632 6 7 8 9 10 6 N 0.000000 7 N 5.223214 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614295 10.952218 13.042291 0.000000 10 C 3.211709 2.970012 4.411937 10.371298 0.000000 11 C 2.487817 4.469244 5.834306 10.045475 1.555651 12 C 3.587128 2.427380 3.601532 10.452281 1.547717 13 C 4.647116 3.294494 4.151129 11.795444 1.531810 14 C 2.991775 5.402368 6.896305 10.060868 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513735 4.081597 4.241378 12.908629 2.561756 17 C 5.450166 3.621614 4.528098 12.159085 2.551089 18 C 1.380554 6.096121 7.849058 6.862728 4.403862 19 C 6.839339 4.972244 4.701316 14.199103 3.854723 20 C 6.787393 4.590344 4.962809 13.509888 3.842218 21 C 6.098020 2.198852 1.322498 12.509000 3.526193 22 C 2.315601 6.491686 7.944688 7.762487 4.759482 23 C 7.360846 5.159139 5.023235 14.444960 4.320940 24 C 2.460230 6.870956 8.786215 5.387843 5.524907 25 C 6.530388 1.322039 1.355434 12.104154 4.072653 26 C 3.739471 8.069615 9.897490 4.831486 6.813941 27 C 2.841037 6.692270 8.788998 4.832756 5.585338 28 C 4.877477 8.960688 10.877308 3.508941 7.919116 29 C 4.225324 7.738640 9.875925 3.509230 6.886080 30 C 5.070406 8.811876 10.866676 2.596025 7.949326 31 C 6.474458 9.970781 12.051286 1.157967 9.279324 32 H 3.328553 4.934365 5.913737 10.940662 2.140959 33 H 3.029918 2.720541 4.205145 9.479802 2.159224 34 H 3.991347 3.302339 3.914612 11.058609 2.200556 35 H 2.749359 5.335505 7.093308 9.268021 2.809226 36 H 4.031437 5.490583 6.787798 11.021995 2.768254 37 H 3.215789 6.408762 7.849079 10.085437 3.494241 38 H 3.796408 2.055599 4.153759 9.735451 1.936663 39 H 5.212442 3.579653 4.910903 11.445200 2.724058 40 H 7.582251 5.775345 5.182106 15.049418 4.715371 41 H 7.523891 5.205757 5.608545 13.909847 4.717778 42 H 6.396936 3.226252 2.154750 13.064612 3.916319 43 H 3.358377 7.322032 8.671750 7.725774 5.769959 44 H 7.264278 2.101882 2.150719 12.353671 4.910881 45 H 4.092169 8.462259 10.132082 5.635999 7.099729 46 H 2.467989 5.925892 8.084937 5.652461 4.800922 47 H 5.842490 9.918323 11.772718 3.488053 8.900772 48 H 4.860681 7.885822 10.086277 3.488010 7.220000 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887598 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670710 4.420322 5.879357 4.269422 2.216285 19 C 4.441564 4.372762 2.449539 4.858499 5.828232 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797849 2.528162 3.431143 6.003461 5.391947 22 C 3.914167 4.502747 6.160765 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164617 6.511822 24 C 4.939292 5.566497 7.018203 5.311188 3.584966 25 C 5.598210 3.473441 4.010618 6.515594 6.179346 26 C 6.158893 6.712917 8.315880 6.568160 4.720256 27 C 5.223222 5.816109 7.022146 5.362486 4.126419 28 C 7.353570 7.851400 9.420739 7.641898 5.971160 29 C 6.586491 7.097379 8.296142 6.629247 5.512086 30 C 7.536130 8.018073 9.411332 7.667391 6.300801 31 C 8.920027 9.355738 10.719820 8.979326 7.721008 32 H 1.095088 2.808350 2.641734 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721354 1.089914 2.897964 4.203897 3.029680 35 H 2.159931 4.169750 3.512960 1.090458 2.735954 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162386 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687789 3.764323 3.749631 39 H 3.732506 3.917611 2.133169 3.573577 4.907363 40 H 5.160208 5.044359 3.426038 5.651288 6.478718 41 H 5.602445 5.736750 3.423540 5.338562 6.998338 42 H 4.941577 2.861129 3.751500 6.230565 5.525941 43 H 4.949066 5.360526 7.157287 5.826011 3.494441 44 H 6.457824 4.456508 4.797959 7.242707 7.037473 45 H 6.334233 6.884702 8.582895 6.862491 4.839432 46 H 4.577710 5.205653 6.170100 4.620125 3.725575 47 H 8.291232 8.760326 10.408976 8.610939 6.866596 48 H 7.057952 7.533748 8.547105 6.969667 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400271 4.187303 6.864869 4.128037 4.807177 22 C 6.649517 7.246366 1.368321 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745529 1.475054 9.256215 9.116745 25 C 4.532540 4.156458 7.381291 5.129665 4.788946 26 C 9.123750 9.106414 2.508175 10.485425 10.473446 27 C 8.096039 7.515083 2.483990 9.392801 8.887789 28 C 10.319315 10.100444 3.778964 11.672529 11.478998 29 C 9.419330 8.686438 3.763419 10.697813 10.046576 30 C 10.451207 9.912549 4.266727 11.768528 11.285606 31 C 11.805138 11.138218 5.704769 13.107076 12.500005 32 H 2.765454 3.843352 4.315227 3.984448 4.807866 33 H 4.122917 4.471169 3.654320 5.449174 5.722864 34 H 2.942333 4.211023 4.673923 4.230574 5.211021 35 H 4.556161 3.776741 4.068855 5.573192 4.937095 36 H 3.387593 2.956004 5.334733 4.162754 3.802221 37 H 4.577959 4.587847 4.291164 5.535416 5.539268 38 H 3.963752 2.855141 4.915684 5.014317 4.169085 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333095 4.694751 7.089100 3.995679 5.206060 43 H 7.564734 8.281330 2.213398 8.911507 9.543470 44 H 5.406875 4.676018 8.122756 5.876327 5.191868 45 H 9.247602 9.498323 2.735502 10.612415 10.840040 46 H 7.326580 6.549364 2.672384 8.578580 7.911238 47 H 11.255768 11.134128 4.655525 12.617836 12.511309 48 H 9.758327 8.770116 4.633547 10.981275 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757419 8.824175 0.000000 24 C 7.927881 2.536966 9.767618 0.000000 25 C 2.091005 7.699696 5.218977 8.157910 0.000000 26 C 9.012324 3.023578 11.071410 1.401236 9.323897 27 C 8.091350 3.766466 9.712858 1.400757 7.972892 28 C 10.087366 4.405307 12.173983 2.421843 10.196530 29 C 9.271235 4.947953 10.947645 2.421763 8.973093 30 C 10.203568 5.203666 12.117463 2.791818 10.036437 31 C 11.465304 6.617548 13.394551 4.229876 11.154563 32 H 4.770389 4.231079 4.835997 5.697104 5.925029 33 H 3.246458 3.814681 6.102481 4.684894 3.888325 34 H 2.643255 4.438596 5.189351 5.964095 4.134463 35 H 6.320715 4.867874 5.699446 4.860006 6.509970 36 H 5.985842 5.798785 4.305964 6.373702 6.460861 37 H 6.875733 4.679303 5.931984 5.331546 7.535597 38 H 3.771416 5.620937 5.059966 5.619229 3.252220 39 H 4.683138 7.216723 3.372613 7.354126 4.242477 40 H 4.579177 8.521092 2.162894 9.984520 5.827208 41 H 5.644790 9.388119 2.141289 9.781826 5.304573 42 H 1.081180 6.856184 4.882318 8.266410 3.151920 43 H 7.552457 1.079887 9.794428 2.941806 8.485312 44 H 3.135258 8.549830 5.752524 8.770813 1.080467 45 H 9.158515 2.728227 11.316548 2.161789 9.692116 46 H 7.445077 4.029845 8.801547 2.146367 7.210247 47 H 10.962558 5.069661 13.168883 3.406335 11.133969 48 H 9.599499 5.890134 11.099448 3.406530 9.075943 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075787 7.530085 8.391202 33 H 5.786674 4.960713 6.884706 6.204590 7.063407 34 H 6.995788 6.429966 8.227344 7.750882 8.559083 35 H 6.180105 4.658298 7.120047 5.841389 6.973966 36 H 7.649649 6.346178 8.706532 7.581252 8.675801 37 H 6.462088 5.534674 7.555433 6.775240 7.690940 38 H 6.958605 5.260808 7.820163 6.349991 7.554604 39 H 8.744966 6.944586 9.631065 8.024004 9.310148 40 H 11.155495 10.227879 12.390982 11.559721 12.575291 41 H 11.163001 9.422677 12.094962 10.502521 11.794153 42 H 9.281058 8.591547 10.435885 9.826253 10.682605 43 H 2.917279 4.303909 4.247983 5.302287 5.277675 44 H 9.943434 8.441769 10.715167 9.332848 10.435054 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388701 3.331486 0.000000 34 H 9.937569 2.564116 1.782712 0.000000 35 H 8.222558 3.061683 4.264267 4.697651 0.000000 36 H 9.960131 2.503629 4.746089 4.523807 1.777639 37 H 9.003548 2.488679 4.907939 4.832002 1.774801 38 H 8.734639 4.038609 2.564731 3.506023 3.447965 39 H 10.467103 4.296942 4.513389 4.671073 3.444027 40 H 13.940328 4.520142 6.127556 4.696905 6.459978 41 H 12.944511 5.781685 6.577702 6.218659 5.487901 42 H 11.991130 4.678799 3.637621 2.535338 6.706580 43 H 6.619904 5.167464 4.629958 5.200451 5.930455 44 H 11.464931 6.865114 4.777784 5.186223 7.124156 45 H 4.587563 6.826806 5.993579 7.001211 6.635687 46 H 4.601497 5.589840 4.455361 5.929102 3.817658 47 H 2.673790 8.951768 7.780611 9.068255 8.134862 48 H 2.673132 8.066140 6.689221 8.290337 6.069922 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960506 4.799587 0.000000 39 H 3.088045 4.628126 2.393979 0.000000 40 H 4.983747 6.205699 5.989703 4.955669 0.000000 41 H 4.457552 6.227715 4.728976 2.502537 4.297242 42 H 6.207353 6.992181 4.582393 5.347785 4.209563 43 H 6.843342 5.656720 6.599119 8.271679 9.361417 44 H 7.147119 8.296639 3.769570 4.603999 6.602424 45 H 7.950004 6.661731 7.479982 9.249008 11.194641 46 H 5.529073 4.944637 4.338215 5.922148 9.465308 47 H 9.687205 8.461150 8.854973 10.690892 13.299180 48 H 7.836192 7.198875 6.441468 8.002402 11.899771 41 42 43 44 45 41 H 0.000000 42 H 6.129712 0.000000 43 H 10.430332 7.506896 0.000000 44 H 5.508107 4.168238 9.338743 0.000000 45 H 11.601070 9.305347 2.268896 10.390951 0.000000 46 H 8.400474 8.012684 4.772818 7.647632 4.294946 47 H 13.148240 11.264291 4.704696 11.663038 2.461865 48 H 10.447018 10.245210 6.322067 9.321031 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872248110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 -0.000002 -0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 0.000000605 -0.000003167 -0.000001927 2 9 0.000000364 -0.000002450 -0.000000351 3 9 -0.000000199 0.000001266 0.000000236 4 8 -0.000000283 0.000001483 0.000000668 5 7 -0.000000033 -0.000001234 0.000002900 6 7 0.000000191 -0.000000281 -0.000001583 7 7 -0.000000121 0.000000106 0.000003729 8 7 -0.000000139 -0.000001219 0.000005028 9 7 -0.000000332 0.000002768 -0.000000632 10 6 0.000000016 -0.000000002 0.000000267 11 6 0.000000091 -0.000000497 -0.000001610 12 6 0.000000064 -0.000001340 0.000001380 13 6 -0.000000122 0.000000422 0.000000114 14 6 0.000000013 0.000000990 -0.000002860 15 6 0.000000294 -0.000001068 -0.000001534 16 6 0.000000100 -0.000000870 -0.000000017 17 6 -0.000000333 0.000001943 0.000000471 18 6 0.000000061 -0.000001116 -0.000001597 19 6 0.000000171 -0.000000622 0.000000004 20 6 -0.000000379 0.000002265 0.000000514 21 6 0.000000154 -0.000002065 0.000003801 22 6 0.000000594 -0.000002784 -0.000001656 23 6 -0.000000178 0.000000970 0.000000132 24 6 0.000000188 -0.000000277 -0.000001337 25 6 -0.000000497 0.000000198 0.000005260 26 6 0.000000372 -0.000001115 -0.000001610 27 6 -0.000000191 0.000001326 -0.000000944 28 6 0.000000160 -0.000000363 -0.000001445 29 6 -0.000000234 0.000002112 -0.000000579 30 6 -0.000000057 0.000001305 -0.000001055 31 6 -0.000000476 0.000002060 -0.000000632 32 1 0.000000390 -0.000001420 -0.000002051 33 1 0.000000094 -0.000001399 0.000001559 34 1 0.000000374 -0.000002599 0.000000921 35 1 -0.000000158 0.000002015 -0.000002387 36 1 -0.000000020 0.000001501 -0.000002759 37 1 0.000000147 0.000000700 -0.000004033 38 1 -0.000000342 0.000001539 0.000001840 39 1 -0.000000476 0.000002894 0.000000689 40 1 0.000000264 -0.000001613 -0.000000258 41 1 -0.000000601 0.000003471 0.000000688 42 1 0.000000288 -0.000003101 0.000003219 43 1 0.000000711 -0.000003722 -0.000001899 44 1 -0.000000503 0.000001020 0.000006023 45 1 0.000000498 -0.000002390 -0.000002177 46 1 -0.000000260 0.000001972 -0.000000532 47 1 0.000000261 -0.000001003 -0.000001779 48 1 -0.000000530 0.000003392 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006023 RMS 0.000001655 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 0.000000038 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 75 78 DE= -3.55D-11 DEPred=-9.07D-11 R= 3.91D-01 Trust test= 3.91D-01 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00245 0.00326 0.00482 0.00557 Eigenvalues --- 0.00805 0.00941 0.01289 0.01484 0.01515 Eigenvalues --- 0.01639 0.01841 0.01955 0.02098 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02188 0.02200 Eigenvalues --- 0.02204 0.02209 0.02216 0.02238 0.02251 Eigenvalues --- 0.02273 0.02276 0.02284 0.02340 0.02488 Eigenvalues --- 0.02507 0.02637 0.02676 0.02845 0.04067 Eigenvalues --- 0.04884 0.05170 0.05322 0.05641 0.05663 Eigenvalues --- 0.05725 0.05848 0.06757 0.06970 0.07099 Eigenvalues --- 0.07789 0.08416 0.08637 0.09246 0.12444 Eigenvalues --- 0.14574 0.14954 0.15564 0.15934 0.15985 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16028 0.16068 0.16088 0.16256 0.17261 Eigenvalues --- 0.17643 0.19651 0.20524 0.21278 0.22048 Eigenvalues --- 0.22517 0.22725 0.23341 0.23924 0.24106 Eigenvalues --- 0.24327 0.24482 0.24880 0.25007 0.25036 Eigenvalues --- 0.25356 0.25795 0.25995 0.27020 0.27810 Eigenvalues --- 0.28162 0.29300 0.29710 0.30724 0.31647 Eigenvalues --- 0.32586 0.33858 0.33982 0.34092 0.34556 Eigenvalues --- 0.34569 0.34628 0.34934 0.34986 0.35322 Eigenvalues --- 0.35477 0.35504 0.35524 0.35574 0.35632 Eigenvalues --- 0.35716 0.35767 0.35972 0.36126 0.36363 Eigenvalues --- 0.37200 0.40250 0.40971 0.42250 0.42614 Eigenvalues --- 0.43114 0.43437 0.44283 0.45848 0.46278 Eigenvalues --- 0.46709 0.46860 0.47318 0.47523 0.47654 Eigenvalues --- 0.47991 0.48936 0.49875 0.50959 0.52530 Eigenvalues --- 0.52928 0.53411 0.54870 0.56636 0.60781 Eigenvalues --- 0.63621 0.66077 1.29565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.60146979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74454 0.25546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.028659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554410 2.612620 2 9 0 -3.554105 -0.918750 1.742607 3 9 0 -6.940544 -0.985278 -1.485649 4 8 0 -0.784113 0.303307 -1.225327 5 7 0 -2.199466 2.004268 0.782243 6 7 0 1.568149 -1.038739 0.239119 7 7 0 -1.991283 2.741564 -0.328079 8 7 0 -3.824353 3.467287 0.764417 9 7 0 8.693693 0.786802 -1.728498 10 6 0 -1.506139 -0.181086 -0.119022 11 6 0 -0.868131 -1.540062 0.288635 12 6 0 -1.384159 0.833180 1.043652 13 6 0 -2.976524 -0.398000 -0.489640 14 6 0 -0.782423 -2.491876 -0.907145 15 6 0 0.497502 -1.352354 0.898680 16 6 0 -3.934370 -0.761367 0.455051 17 6 0 -3.421655 -0.240909 -1.802848 18 6 0 2.667399 -0.934172 1.067759 19 6 0 -5.270292 -0.964684 0.156690 20 6 0 -4.753940 -0.436100 -2.156028 21 6 0 -3.301367 2.439523 1.411865 22 6 0 2.413734 -1.176032 2.390432 23 6 0 -5.653379 -0.794677 -1.165171 24 6 0 3.971997 -0.574264 0.481012 25 6 0 -2.989393 3.607823 -0.294022 26 6 0 5.156442 -0.667300 1.223908 27 6 0 4.031438 -0.129797 -0.846029 28 6 0 6.373269 -0.316098 0.661462 29 6 0 5.243947 0.222403 -1.419620 30 6 0 6.418298 0.131042 -0.664590 31 6 0 7.678714 0.494292 -1.254007 32 1 0 -1.521195 -1.971805 1.054352 33 1 0 -0.339202 1.142130 1.125809 34 1 0 -1.713616 0.407247 1.991255 35 1 0 -0.121855 -2.073022 -1.666954 36 1 0 -1.771675 -2.649997 -1.342620 37 1 0 -0.383975 -3.456954 -0.587166 38 1 0 -1.023635 1.239222 -1.344003 39 1 0 -2.696362 0.033125 -2.559917 40 1 0 -5.980226 -1.242336 0.925495 41 1 0 -5.096632 -0.315149 -3.176441 42 1 0 -3.668942 1.986818 2.322303 43 1 0 3.092685 -1.145366 3.229623 44 1 0 -3.111381 4.364561 -1.055517 45 1 0 5.134145 -1.028118 2.246446 46 1 0 3.113989 -0.062444 -1.418661 47 1 0 7.288005 -0.391244 1.238446 48 1 0 5.287290 0.568612 -2.446151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533270 4.239683 6.295226 0.000000 5 N 4.974407 3.361753 6.046366 2.987780 0.000000 6 N 2.561299 5.339697 8.681908 3.078770 4.873376 7 N 5.886125 4.486429 6.302738 2.864858 1.348984 8 N 7.043147 4.501912 5.882073 4.817978 2.186549 9 N 9.345891 12.843910 15.736220 9.503460 11.244863 10 C 3.802853 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569209 2.875146 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144651 6.366078 2.813235 5.007730 15 C 1.744948 4.161219 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635556 18 C 2.535283 6.258016 9.941583 4.324642 5.692304 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595016 21 C 5.818018 3.383972 5.776544 4.225491 1.341662 22 C 1.715563 6.008409 10.127335 5.048602 5.829425 23 C 7.477916 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638881 11.095956 5.128577 6.695261 25 C 7.008528 4.995660 6.174799 4.080492 2.086557 26 C 4.699586 8.729600 12.400802 6.498540 7.838478 27 C 4.972452 8.053816 11.023854 4.849842 6.784516 28 C 6.074762 10.004241 13.502426 7.427769 8.882031 29 C 6.290036 9.418473 12.244374 6.031733 7.964147 30 C 6.756562 10.312394 13.430523 7.226259 8.936898 31 C 8.190393 11.711217 14.695764 8.465029 10.198273 32 H 2.790081 2.390678 6.065821 3.303992 4.042679 33 H 3.267985 3.868238 7.411025 2.535628 2.078918 34 H 3.213941 2.281993 6.430300 3.349802 2.061125 35 H 4.399204 4.973710 6.907285 2.506105 5.190311 36 H 4.819701 3.961427 5.432214 3.116255 5.134222 37 H 3.893084 4.681885 7.064350 3.834961 5.915762 38 H 5.159808 4.537320 6.322837 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911822 40 H 6.950555 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426274 42 H 5.674321 2.965056 5.834143 4.872589 2.128720 43 H 2.451873 6.814866 11.087159 6.080690 6.626970 44 H 7.964934 5.994905 6.593048 4.683887 3.127289 45 H 4.425598 8.703534 12.638373 6.989397 8.069765 46 H 4.903152 7.429021 10.097017 3.919994 6.111308 47 H 6.776311 10.866637 14.499144 8.468274 9.795852 48 H 7.116032 9.895868 12.363538 6.198607 8.278596 6 7 8 9 10 6 N 0.000000 7 N 5.223214 0.000000 8 N 7.046934 2.253966 0.000000 9 N 7.614295 10.952214 13.042281 0.000000 10 C 3.211709 2.970009 4.411939 10.371296 0.000000 11 C 2.487817 4.469242 5.834309 10.045476 1.555651 12 C 3.587127 2.427380 3.601532 10.452276 1.547717 13 C 4.647116 3.294490 4.151134 11.795443 1.531810 14 C 2.991775 5.402366 6.896309 10.060871 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513735 4.081593 4.241382 12.908628 2.561756 17 C 5.450166 3.621609 4.528105 12.159086 2.551089 18 C 1.380554 6.096123 7.849057 6.862727 4.403862 19 C 6.839338 4.972240 4.701323 14.199102 3.854723 20 C 6.787393 4.590339 4.962818 13.509889 3.842218 21 C 6.098018 2.198852 1.322498 12.508990 3.526196 22 C 2.315602 6.491690 7.944688 7.762485 4.759483 23 C 7.360846 5.159134 5.023244 14.444960 4.320940 24 C 2.460231 6.870957 8.786212 5.387842 5.524907 25 C 6.530388 1.322039 1.355434 12.104148 4.072654 26 C 3.739469 8.069634 9.897506 4.831486 6.813945 27 C 2.841041 6.692246 8.788970 4.832756 5.585331 28 C 4.877476 8.960705 10.877321 3.508941 7.919120 29 C 4.225327 7.738617 9.875898 3.509230 6.886074 30 C 5.070406 8.811874 10.866668 2.596025 7.949324 31 C 6.474458 9.970778 12.051277 1.157967 9.279323 32 H 3.328553 4.934364 5.913740 10.940663 2.140959 33 H 3.029917 2.720542 4.205144 9.479795 2.159223 34 H 3.991345 3.302339 3.914612 11.058603 2.200556 35 H 2.749357 5.335503 7.093312 9.268023 2.809227 36 H 4.031436 5.490579 6.787802 11.021997 2.768253 37 H 3.215789 6.408759 7.849082 10.085443 3.494241 38 H 3.796409 2.055596 4.153760 9.735450 1.936663 39 H 5.212442 3.579648 4.910910 11.445202 2.724058 40 H 7.582251 5.775341 5.182111 15.049417 4.715371 41 H 7.523891 5.205752 5.608554 13.909849 4.717778 42 H 6.396934 3.226252 2.154750 13.064600 3.916324 43 H 3.358377 7.322035 8.671748 7.725771 5.769960 44 H 7.264278 2.101882 2.150719 12.353665 4.910880 45 H 4.092164 8.462294 10.132115 5.636000 7.099737 46 H 2.467996 5.925845 8.084888 5.652460 4.800908 47 H 5.842488 9.918351 11.772742 3.488052 8.900778 48 H 4.860685 7.885784 10.086233 3.488010 7.219990 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547194 3.661642 1.395470 3.582552 4.888083 18 C 3.670709 4.420321 5.879357 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858500 5.828231 20 C 4.721718 4.817100 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431149 6.003464 5.391947 22 C 3.914168 4.502749 6.160765 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164617 6.511821 24 C 4.939293 5.566495 7.018203 5.311189 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179347 26 C 6.158891 6.712928 8.315883 6.568150 4.720254 27 C 5.223225 5.816090 7.022142 5.362501 4.126422 28 C 7.353568 7.851408 9.420742 7.641890 5.971159 29 C 6.586495 7.097362 8.296138 6.629260 5.512088 30 C 7.536131 8.018068 9.411332 7.667393 6.300801 31 C 8.920027 9.355733 10.719819 8.979329 7.721008 32 H 1.095088 2.808351 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897964 4.203897 3.029679 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764322 3.749633 39 H 3.732505 3.917611 2.133169 3.573576 4.907363 40 H 5.160208 5.044359 3.426038 5.651289 6.478717 41 H 5.602444 5.736750 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751509 6.230571 5.525941 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334227 6.884725 8.582900 6.862471 4.839428 46 H 4.577717 5.205619 6.170092 4.620154 3.725579 47 H 8.291229 8.760342 10.408981 8.610925 6.866594 48 H 7.057958 7.533721 8.547099 6.969688 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400277 4.187311 6.864867 4.128045 4.807186 22 C 6.649517 7.246366 1.368321 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116745 25 C 4.532539 4.156459 7.381292 5.129664 4.788946 26 C 9.123752 9.106416 2.508175 10.485427 10.473447 27 C 8.096035 7.515081 2.483990 9.392798 8.887788 28 C 10.319317 10.100447 3.778964 11.672531 11.479000 29 C 9.419326 8.686437 3.763419 10.697810 10.046575 30 C 10.451206 9.912550 4.266727 11.768527 11.285607 31 C 11.805137 11.138219 5.704769 13.107075 12.500006 32 H 2.765454 3.843351 4.315227 3.984447 4.807865 33 H 4.122917 4.471168 3.654320 5.449174 5.722864 34 H 2.942333 4.211024 4.673921 4.230575 5.211022 35 H 4.556163 3.776743 4.068853 5.573194 4.937097 36 H 3.387595 2.956002 5.334732 4.162755 3.802220 37 H 4.577960 4.587846 4.291164 5.535416 5.539267 38 H 3.963751 2.855140 4.915686 5.014316 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333106 4.694762 7.089096 3.995693 5.206073 43 H 7.564734 8.281331 2.213397 8.911506 9.543470 44 H 5.406872 4.676017 8.122757 5.876325 5.191866 45 H 9.247606 9.498326 2.735501 10.612418 10.840041 46 H 7.326572 6.549359 2.672384 8.578574 7.911235 47 H 11.255772 11.134132 4.655525 12.617839 12.511311 48 H 9.758321 8.770113 4.633547 10.981271 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757428 8.824174 0.000000 24 C 7.927876 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218977 8.157909 0.000000 26 C 9.012337 3.023579 11.071412 1.401236 9.323917 27 C 8.091324 3.766464 9.712857 1.400757 7.972865 28 C 10.087376 4.405308 12.173984 2.421843 10.196547 29 C 9.271210 4.947950 10.947644 2.421763 8.973068 30 C 10.203560 5.203665 12.117463 2.791818 10.036433 31 C 11.465294 6.617546 13.394552 4.229876 11.154558 32 H 4.770392 4.231080 4.835996 5.697104 5.925029 33 H 3.246456 3.814683 6.102481 4.684892 3.888326 34 H 2.643254 4.438596 5.189352 5.964092 4.134463 35 H 6.320719 4.867872 5.699448 4.860005 6.509971 36 H 5.985847 5.798785 4.305964 6.373702 6.460860 37 H 6.875736 4.679303 5.931983 5.331548 7.535597 38 H 3.771418 5.620940 5.059965 5.619230 3.252220 39 H 4.683144 7.216724 3.372613 7.354127 4.242478 40 H 4.579184 8.521092 2.162894 9.984519 5.827207 41 H 5.644798 9.388120 2.141289 9.781827 5.304574 42 H 1.081180 6.856181 4.882332 8.266404 3.151920 43 H 7.552455 1.079887 9.794428 2.941805 8.485314 44 H 3.135258 8.549833 5.752522 8.770813 1.080467 45 H 9.158544 2.728231 11.316550 2.161789 9.692152 46 H 7.445033 4.029841 8.801543 2.146367 7.210198 47 H 10.962578 5.069662 13.168886 3.406335 11.133998 48 H 9.599460 5.890131 11.099446 3.406530 9.075900 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151112 8.075785 7.530089 8.391202 33 H 5.786689 4.960689 6.884717 6.204568 7.063401 34 H 6.995797 6.429948 8.227350 7.750866 8.559078 35 H 6.180094 4.658313 7.120038 5.841402 6.973967 36 H 7.649639 6.346191 8.706524 7.581265 8.675803 37 H 6.462073 5.534696 7.555422 6.775261 7.690944 38 H 6.958617 5.260794 7.820173 6.349979 7.554603 39 H 8.744968 6.944584 9.631068 8.024003 9.310149 40 H 11.155496 10.227876 12.390984 11.559718 12.575290 41 H 11.163002 9.422677 12.094964 10.502522 11.794155 42 H 9.281068 8.591521 10.435891 9.826227 10.682595 43 H 2.917282 4.303903 4.247984 5.302281 5.277671 44 H 9.943456 8.441742 10.715186 9.332822 10.435051 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388694 3.331487 0.000000 34 H 9.937563 2.564118 1.782712 0.000000 35 H 8.222560 3.061683 4.264266 4.697651 0.000000 36 H 9.960133 2.503630 4.746088 4.523808 1.777639 37 H 9.003553 2.488678 4.907939 4.832003 1.774801 38 H 8.734638 4.038609 2.564731 3.506023 3.447965 39 H 10.467104 4.296941 4.513388 4.671073 3.444028 40 H 13.940327 4.520142 6.127557 4.696906 6.459980 41 H 12.944513 5.781684 6.577702 6.218660 5.487903 42 H 11.991118 4.678804 3.637618 2.535338 6.706586 43 H 6.619900 5.167465 4.629959 5.200451 5.930453 44 H 11.464926 6.865113 4.777785 5.186223 7.124156 45 H 4.587563 6.826799 5.993608 7.001230 6.635665 46 H 4.601497 5.589847 4.455318 5.929073 3.817690 47 H 2.673790 8.951764 7.780631 9.068268 8.134848 48 H 2.673132 8.066146 6.689188 8.290313 6.069944 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088042 4.628124 2.393979 0.000000 40 H 4.983749 6.205699 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502537 4.297242 42 H 6.207362 6.992186 4.582395 5.347794 4.209577 43 H 6.843342 5.656721 6.599122 8.271680 9.361417 44 H 7.147117 8.296638 3.769570 4.603999 6.602422 45 H 7.949984 6.661701 7.480001 9.249011 11.194643 46 H 5.529099 4.944678 4.338185 5.922144 9.465303 47 H 9.687192 8.461130 8.854989 10.690895 13.299182 48 H 7.836212 7.198907 6.441446 8.002399 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.430332 7.506890 0.000000 44 H 5.508106 4.168238 9.338746 0.000000 45 H 11.601070 9.305371 2.268908 10.390990 0.000000 46 H 8.400474 8.012642 4.772810 7.647581 4.294946 47 H 13.148242 11.264307 4.704700 11.663070 2.461866 48 H 10.447019 10.245172 6.322059 9.320986 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871932303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000479 -0.000003115 -0.000001936 2 9 0.000000377 -0.000002419 -0.000000378 3 9 -0.000000202 0.000001267 0.000000235 4 8 -0.000000285 0.000001386 0.000000610 5 7 -0.000000000 -0.000001148 0.000002938 6 7 -0.000000024 -0.000000212 -0.000001308 7 7 -0.000000260 0.000000203 0.000003851 8 7 -0.000000205 -0.000001255 0.000004995 9 7 -0.000000422 0.000002747 -0.000000574 10 6 0.000000081 -0.000000012 0.000000254 11 6 0.000000224 -0.000000449 -0.000001526 12 6 0.000000122 -0.000001378 0.000001412 13 6 -0.000000055 0.000000378 0.000000150 14 6 0.000000017 0.000001013 -0.000002818 15 6 0.000000444 -0.000001085 -0.000001766 16 6 0.000000145 -0.000000912 0.000000104 17 6 -0.000000411 0.000001936 0.000000365 18 6 0.000000227 -0.000001075 -0.000001763 19 6 0.000000061 -0.000000623 -0.000000108 20 6 -0.000000389 0.000002256 0.000000523 21 6 0.000000150 -0.000002038 0.000003757 22 6 0.000000626 -0.000002824 -0.000001734 23 6 -0.000000121 0.000000988 0.000000181 24 6 0.000000160 -0.000000289 -0.000001332 25 6 -0.000000315 0.000000161 0.000005180 26 6 0.000000220 -0.000001120 -0.000001691 27 6 -0.000000208 0.000001275 -0.000000771 28 6 0.000000109 -0.000000385 -0.000001277 29 6 -0.000000433 0.000002083 -0.000000696 30 6 -0.000000206 0.000001270 -0.000000947 31 6 -0.000000032 0.000002166 -0.000000870 32 1 0.000000340 -0.000001422 -0.000002040 33 1 0.000000100 -0.000001426 0.000001574 34 1 0.000000346 -0.000002597 0.000000924 35 1 -0.000000167 0.000002009 -0.000002396 36 1 -0.000000064 0.000001483 -0.000002794 37 1 0.000000145 0.000000686 -0.000004051 38 1 -0.000000351 0.000001566 0.000001824 39 1 -0.000000472 0.000002910 0.000000679 40 1 0.000000278 -0.000001615 -0.000000254 41 1 -0.000000581 0.000003478 0.000000717 42 1 0.000000263 -0.000003149 0.000003249 43 1 0.000000742 -0.000003739 -0.000001839 44 1 -0.000000534 0.000001035 0.000006040 45 1 0.000000508 -0.000002334 -0.000002139 46 1 -0.000000240 0.000001919 -0.000000562 47 1 0.000000303 -0.000000944 -0.000001751 48 1 -0.000000489 0.000003352 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000052 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 75 79 DE= -5.46D-12 DEPred=-7.03D-12 R= 7.76D-01 Trust test= 7.76D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00213 0.00229 0.00353 0.00490 0.00574 Eigenvalues --- 0.00829 0.00942 0.01332 0.01508 0.01518 Eigenvalues --- 0.01640 0.01840 0.01956 0.02097 0.02105 Eigenvalues --- 0.02148 0.02155 0.02187 0.02189 0.02200 Eigenvalues --- 0.02204 0.02208 0.02215 0.02238 0.02257 Eigenvalues --- 0.02273 0.02279 0.02286 0.02342 0.02494 Eigenvalues --- 0.02508 0.02644 0.02693 0.02844 0.04064 Eigenvalues --- 0.04880 0.05169 0.05322 0.05639 0.05667 Eigenvalues --- 0.05725 0.05853 0.06859 0.07054 0.07192 Eigenvalues --- 0.07798 0.08429 0.08628 0.09251 0.12497 Eigenvalues --- 0.14467 0.14770 0.15516 0.15940 0.15986 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16011 Eigenvalues --- 0.16024 0.16063 0.16094 0.16266 0.17258 Eigenvalues --- 0.17621 0.19434 0.20574 0.21167 0.22047 Eigenvalues --- 0.22516 0.22738 0.23347 0.23915 0.24116 Eigenvalues --- 0.24315 0.24516 0.24882 0.25004 0.25059 Eigenvalues --- 0.25354 0.25781 0.26010 0.27022 0.27824 Eigenvalues --- 0.28125 0.29223 0.29674 0.30713 0.31590 Eigenvalues --- 0.32613 0.33828 0.33983 0.34101 0.34558 Eigenvalues --- 0.34567 0.34629 0.34924 0.34967 0.35311 Eigenvalues --- 0.35476 0.35507 0.35520 0.35569 0.35631 Eigenvalues --- 0.35714 0.35739 0.35961 0.36124 0.36355 Eigenvalues --- 0.37250 0.40172 0.40912 0.42204 0.42621 Eigenvalues --- 0.43096 0.43387 0.44354 0.45897 0.46285 Eigenvalues --- 0.46710 0.46912 0.47314 0.47531 0.47655 Eigenvalues --- 0.48003 0.48930 0.49899 0.51065 0.52522 Eigenvalues --- 0.52945 0.53489 0.54874 0.56631 0.60821 Eigenvalues --- 0.63700 0.66226 1.29630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.37881330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13365609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92914 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 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-1.02038 D11 1.05647 -0.00000 0.00000 -0.00001 -0.00001 1.05646 D12 3.12623 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D13 1.96553 -0.00000 0.00000 -0.00002 -0.00002 1.96551 D14 -2.24081 -0.00000 0.00000 -0.00002 -0.00002 -2.24084 D15 -0.17105 -0.00000 0.00000 -0.00002 -0.00002 -0.17107 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12948 -0.00000 0.00000 0.00001 0.00001 0.12949 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 -0.00001 -0.00001 -0.92498 D31 1.22747 0.00000 0.00000 -0.00001 -0.00001 1.22746 D32 -3.00604 -0.00000 0.00000 -0.00001 -0.00001 -3.00605 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99102 D34 -0.83858 -0.00000 0.00000 -0.00001 -0.00001 -0.83858 D35 1.21109 -0.00000 0.00000 -0.00001 -0.00001 1.21109 D36 1.16896 -0.00000 0.00000 -0.00001 -0.00001 1.16895 D37 -2.96178 0.00000 0.00000 -0.00001 -0.00001 -2.96179 D38 -0.91211 -0.00000 0.00000 -0.00001 -0.00001 -0.91212 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 -0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10202 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20834 0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10698 -0.00000 0.00000 -0.00001 -0.00001 1.10697 D55 -0.99398 -0.00000 0.00000 -0.00001 -0.00001 -0.99399 D56 -3.08675 -0.00000 0.00000 -0.00001 -0.00001 -3.08676 D57 -1.06129 0.00000 0.00000 -0.00001 -0.00001 -1.06129 D58 3.12094 0.00000 0.00000 -0.00001 -0.00001 3.12093 D59 1.02817 0.00000 0.00000 -0.00001 -0.00001 1.02816 D60 -3.12773 -0.00000 0.00000 -0.00001 -0.00001 -3.12774 D61 1.05449 -0.00000 0.00000 -0.00001 -0.00001 1.05449 D62 -1.03828 -0.00000 0.00000 -0.00001 -0.00001 -1.03828 D63 1.86205 -0.00000 0.00000 -0.00001 -0.00001 1.86203 D64 -1.28188 -0.00000 0.00000 -0.00001 -0.00001 -1.28189 D65 -2.25746 -0.00000 0.00000 -0.00001 -0.00001 -2.25747 D66 0.88180 -0.00000 0.00000 -0.00001 -0.00001 0.88179 D67 -0.17286 -0.00000 0.00000 -0.00001 -0.00001 -0.17287 D68 2.96640 -0.00000 0.00000 -0.00001 -0.00001 2.96639 D69 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95577 -0.00000 0.00000 -0.00008 -0.00008 -2.95585 D90 0.18594 -0.00000 0.00000 -0.00008 -0.00008 0.18586 D91 0.19428 -0.00000 0.00000 -0.00009 -0.00009 0.19419 D92 -2.94721 -0.00000 0.00000 -0.00009 -0.00009 -2.94729 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 -0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00001 0.00001 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000374 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.997204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554399 2.612618 2 9 0 -3.554114 -0.918772 1.742594 3 9 0 -6.940533 -0.985265 -1.485683 4 8 0 -0.784107 0.303334 -1.225305 5 7 0 -2.199481 2.004263 0.782279 6 7 0 1.568153 -1.038736 0.239116 7 7 0 -1.991290 2.741579 -0.328028 8 7 0 -3.824388 3.467259 0.764448 9 7 0 8.693701 0.786757 -1.728525 10 6 0 -1.506138 -0.181077 -0.119011 11 6 0 -0.868128 -1.540055 0.288631 12 6 0 -1.384169 0.833176 1.043677 13 6 0 -2.976520 -0.397990 -0.489641 14 6 0 -0.782419 -2.491858 -0.907157 15 6 0 0.497505 -1.352348 0.898677 16 6 0 -3.934371 -0.761373 0.455039 17 6 0 -3.421644 -0.240882 -1.802851 18 6 0 2.667403 -0.934167 1.067757 19 6 0 -5.270291 -0.964689 0.156666 20 6 0 -4.753926 -0.436072 -2.156041 21 6 0 -3.301400 2.439492 1.411888 22 6 0 2.413737 -1.176023 2.390429 23 6 0 -5.653370 -0.794665 -1.165194 24 6 0 3.972001 -0.574266 0.481006 25 6 0 -2.989412 3.607824 -0.293974 26 6 0 5.156436 -0.667208 1.223932 27 6 0 4.031455 -0.129901 -0.846068 28 6 0 6.373264 -0.316017 0.661480 29 6 0 5.243965 0.222286 -1.419665 30 6 0 6.418304 0.131018 -0.664607 31 6 0 7.678721 0.494257 -1.254030 32 1 0 -1.521191 -1.971806 1.054346 33 1 0 -0.339214 1.142129 1.125842 34 1 0 -1.713628 0.407228 1.991272 35 1 0 -0.121856 -2.072992 -1.666965 36 1 0 -1.771671 -2.649982 -1.342629 37 1 0 -0.383962 -3.456936 -0.587189 38 1 0 -1.023633 1.239249 -1.343971 39 1 0 -2.696348 0.033165 -2.559912 40 1 0 -5.980229 -1.242354 0.925463 41 1 0 -5.096612 -0.315108 -3.176454 42 1 0 -3.668984 1.986766 2.322312 43 1 0 3.092686 -1.145362 3.229622 44 1 0 -3.111397 4.364573 -1.055459 45 1 0 5.134131 -1.027939 2.246500 46 1 0 3.114015 -0.062620 -1.418722 47 1 0 7.287990 -0.391089 1.238488 48 1 0 5.287317 0.568414 -2.446224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442012 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974392 3.361751 6.046363 2.987781 0.000000 6 N 2.561299 5.339705 8.681907 3.078767 4.873390 7 N 5.886106 4.486431 6.302740 2.864862 1.348984 8 N 7.043135 4.501898 5.882042 4.817971 2.186550 9 N 9.345895 12.843927 15.736210 9.503461 11.244904 10 C 3.802845 2.864258 5.661021 1.407078 2.463484 11 C 2.834860 3.116813 6.350597 2.386869 3.818164 12 C 3.569195 2.875147 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827081 14 C 3.953736 4.144644 6.366073 2.813240 5.007729 15 C 1.744948 4.161226 7.819484 2.982468 4.307449 16 C 5.222688 1.351729 3.585183 3.725765 3.281108 17 C 6.218362 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258028 9.941584 4.324634 5.692313 19 C 6.533486 2.337208 2.342529 4.862466 4.316937 20 C 7.371679 4.107542 2.352072 4.143966 4.595013 21 C 5.818009 3.383957 5.776518 4.225485 1.341663 22 C 1.715563 6.008420 10.127339 5.048588 5.829420 23 C 7.477922 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638894 11.095954 5.128571 6.695279 25 C 7.008511 4.995655 6.174787 4.080490 2.086557 26 C 4.699586 8.729603 12.400799 6.498520 7.838452 27 C 4.972455 8.053840 11.023850 4.849860 6.784595 28 C 6.074763 10.004246 13.502421 7.427752 8.882017 29 C 6.290039 9.418497 12.244367 6.031749 7.964225 30 C 6.756564 10.312410 13.430517 7.226257 8.936931 31 C 8.190396 11.711234 14.695755 8.465030 10.198310 32 H 2.790084 2.390679 6.065828 3.303992 4.042675 33 H 3.267965 3.868240 7.411024 2.535627 2.078918 34 H 3.213931 2.281996 6.430302 3.349802 2.061125 35 H 4.399212 4.973702 6.907269 2.506106 5.190311 36 H 4.819705 3.961414 5.432207 3.116268 5.134224 37 H 3.893094 4.681883 7.064352 3.834963 5.915762 38 H 5.159792 4.537320 6.322836 0.973340 2.547313 39 H 6.417855 4.489266 4.494916 2.347516 3.911821 40 H 6.950566 2.580396 2.608045 5.832207 4.985487 41 H 8.324262 5.190448 2.589954 4.773590 5.426271 42 H 5.674316 2.965033 5.834109 4.872581 2.128720 43 H 2.451871 6.814877 11.087164 6.080676 6.626964 44 H 7.964916 5.994901 6.593038 4.683886 3.127289 45 H 4.425597 8.703530 12.638375 6.989367 8.069700 46 H 4.903156 7.429055 10.097014 3.920036 6.111435 47 H 6.776311 10.866637 14.499139 8.468250 9.795812 48 H 7.116036 9.895899 12.363530 6.198637 8.278709 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614294 10.952249 13.042337 0.000000 10 C 3.211713 2.970012 4.411931 10.371304 0.000000 11 C 2.487817 4.469244 5.834301 10.045474 1.555651 12 C 3.587140 2.427380 3.601532 10.452307 1.547717 13 C 4.647117 3.294494 4.151116 11.795445 1.531810 14 C 2.991770 5.402371 6.896297 10.060855 2.546498 15 C 1.296016 4.945619 6.474982 8.868799 2.534197 16 C 5.513739 4.081596 4.241362 12.908635 2.561756 17 C 5.450162 3.621614 4.528083 12.159077 2.551089 18 C 1.380554 6.096125 7.849070 6.862729 4.403863 19 C 6.839341 4.972242 4.701297 14.199105 3.854723 20 C 6.787390 4.590343 4.962790 13.509876 3.842218 21 C 6.098033 2.198852 1.322498 12.509043 3.526187 22 C 2.315601 6.491677 7.944689 7.762490 4.759478 23 C 7.360845 5.159137 5.023215 14.444953 4.320940 24 C 2.460230 6.870968 8.786236 5.387844 5.524910 25 C 6.530398 1.322039 1.355434 12.104192 4.072650 26 C 3.739475 8.069597 9.897482 4.831486 6.813935 27 C 2.841032 6.692325 8.789061 4.832756 5.585353 28 C 4.877480 8.960679 10.877310 3.508941 7.919113 29 C 4.225320 7.738696 9.875992 3.509231 6.886094 30 C 5.070405 8.811900 10.866713 2.596025 7.949331 31 C 6.474458 9.970810 12.051328 1.157966 9.279331 32 H 3.328552 4.934364 5.913728 10.940661 2.140959 33 H 3.029935 2.720539 4.205148 9.479834 2.159224 34 H 3.991359 3.302339 3.914612 11.058636 2.200557 35 H 2.749356 5.335506 7.093299 9.268010 2.809225 36 H 4.031434 5.490590 6.787787 11.021983 2.768257 37 H 3.215777 6.408763 7.849071 10.085413 3.494242 38 H 3.796411 2.055601 4.153756 9.735461 1.936663 39 H 5.212436 3.579653 4.910890 11.445187 2.724058 40 H 7.582255 5.775343 5.182087 15.049424 4.715371 41 H 7.523885 5.205756 5.608526 13.909829 4.717778 42 H 6.396950 3.226252 2.154750 13.064658 3.916312 43 H 3.358377 7.322021 8.671751 7.725780 5.769955 44 H 7.264287 2.101882 2.150719 12.353709 4.910878 45 H 4.092177 8.462215 10.132045 5.635999 7.099718 46 H 2.467979 5.925984 8.085030 5.652461 4.800947 47 H 5.842494 9.918297 11.772702 3.488053 8.900764 48 H 4.860676 7.885906 10.086371 3.488010 7.220020 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887601 3.860969 2.489522 0.000000 16 C 3.167947 3.064737 1.393537 3.845121 4.493061 17 C 3.547195 3.661642 1.395470 3.582550 4.888081 18 C 3.670710 4.420330 5.879357 4.269420 2.216285 19 C 4.441565 4.372762 2.449540 4.858493 5.828235 20 C 4.721719 4.817099 2.436700 4.643149 6.143972 21 C 4.797844 2.528162 3.431131 6.003452 5.391949 22 C 3.914167 4.502745 6.160764 4.777123 2.434822 23 C 5.056457 5.074944 2.789130 5.164612 6.511823 24 C 4.939292 5.566512 7.018204 5.311183 3.584967 25 C 5.598208 3.473440 4.010611 6.515591 6.179346 26 C 6.158897 6.712910 8.315876 6.568172 4.720259 27 C 5.223216 5.816153 7.022152 5.362457 4.126416 28 C 7.353573 7.851400 9.420735 7.641904 5.971162 29 C 6.586486 7.097422 8.296147 6.629219 5.512083 30 C 7.536129 8.018095 9.411333 7.667380 6.300801 31 C 8.920025 9.355763 10.719821 8.979314 7.721008 32 H 1.095089 2.808347 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455016 4.187526 2.640857 34 H 2.721354 1.089914 2.897966 4.203896 3.029684 35 H 2.159931 4.169751 3.512952 1.090458 2.735956 36 H 2.170102 4.239930 2.692716 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722879 38 H 3.227089 2.448621 2.687787 3.764326 3.749628 39 H 3.732507 3.917612 2.133169 3.573578 4.907360 40 H 5.160209 5.044359 3.426038 5.651282 6.478723 41 H 5.602445 5.736750 3.423540 5.338559 6.998336 42 H 4.941570 2.861129 3.751486 6.230553 5.525944 43 H 4.949066 5.360522 7.157286 5.826013 3.494440 44 H 6.457822 4.456507 4.797953 7.242705 7.037472 45 H 6.334242 6.884676 8.582888 6.862519 4.839439 46 H 4.577699 5.205720 6.170112 4.620075 3.725569 47 H 8.291237 8.760315 10.408970 8.610954 6.866599 48 H 7.057944 7.533806 8.547114 6.969626 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767386 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106608 2.427897 0.000000 21 C 3.400257 4.187291 6.864882 4.128021 4.807163 22 C 6.649522 7.246361 1.368322 8.004913 8.520171 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908629 7.745524 1.475054 9.256219 9.116739 25 C 4.532532 4.156449 7.381297 5.129655 4.788935 26 C 9.123751 9.106405 2.508176 10.485427 10.473438 27 C 8.096049 7.515080 2.483990 9.392807 8.887783 28 C 10.319316 10.100435 3.778965 11.672530 11.478989 29 C 9.419339 8.686434 3.763419 10.697818 10.046567 30 C 10.451213 9.912542 4.266728 11.768531 11.285597 31 C 11.805144 11.138210 5.704770 13.107078 12.499994 32 H 2.765458 3.843357 4.315228 3.984453 4.807872 33 H 4.122918 4.471167 3.654330 5.449175 5.722863 34 H 2.942336 4.211025 4.673934 4.230577 5.211024 35 H 4.556151 3.776730 4.068856 5.573181 4.937082 36 H 3.387584 2.956007 5.334732 4.162744 3.802221 37 H 4.577958 4.587848 4.291158 5.535415 5.539269 38 H 3.963751 2.855138 4.915680 5.014315 4.169082 39 H 3.354686 1.083650 6.547177 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167444 8.869977 3.400266 1.083194 42 H 3.333078 4.694737 7.089115 3.995659 5.206043 43 H 7.564740 8.281326 2.213398 8.911514 9.543468 44 H 5.406867 4.676010 8.122760 5.876318 5.191856 45 H 9.247601 9.498315 2.735503 10.612417 10.840034 46 H 7.326594 6.549364 2.672384 8.578587 7.911233 47 H 11.255767 11.134117 4.655525 12.617836 12.511299 48 H 9.758339 8.770113 4.633547 10.981280 10.095532 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757403 8.824177 0.000000 24 C 7.927903 2.536967 9.767616 0.000000 25 C 2.091005 7.699690 5.218966 8.157925 0.000000 26 C 9.012319 3.023576 11.071408 1.401236 9.323882 27 C 8.091409 3.766471 9.712857 1.400757 7.972952 28 C 10.087371 4.405307 12.173979 2.421843 10.196524 29 C 9.271297 4.947957 10.947641 2.421763 8.973157 30 C 10.203604 5.203668 12.117458 2.791819 10.036467 31 C 11.465344 6.617551 13.394546 4.229877 11.154598 32 H 4.770380 4.231081 4.836003 5.697104 5.925024 33 H 3.246462 3.814676 6.102481 4.684913 3.888326 34 H 2.643255 4.438598 5.189354 5.964111 4.134463 35 H 6.320708 4.867878 5.699433 4.860003 6.509965 36 H 5.985832 5.798786 4.305958 6.373698 6.460860 37 H 6.875726 4.679305 5.931984 5.331533 7.535594 38 H 3.771414 5.620925 5.059964 5.619230 3.252219 39 H 4.683128 7.216715 3.372613 7.354117 4.242469 40 H 4.579162 8.521102 2.162894 9.984526 5.827198 41 H 5.644775 9.388115 2.141289 9.781816 5.304562 42 H 1.081180 6.856192 4.882299 8.266435 3.151920 43 H 7.552461 1.079888 9.794432 2.941809 8.485306 44 H 3.135258 8.549822 5.752513 8.770826 1.080467 45 H 9.158484 2.728221 11.316548 2.161789 9.692072 46 H 7.445164 4.029850 8.801546 2.146366 7.210342 47 H 10.962547 5.069659 13.168879 3.406335 11.133945 48 H 9.599584 5.890139 11.099444 3.406530 9.076036 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805985 6.151102 8.075790 7.530080 8.391200 33 H 5.786665 4.960770 6.884706 6.204644 7.063435 34 H 6.995785 6.430007 8.227348 7.750923 8.559107 35 H 6.180120 4.658269 7.120056 5.841361 6.973957 36 H 7.649660 6.346153 8.706539 7.581228 8.675792 37 H 6.462101 5.534626 7.555438 6.775194 7.690919 38 H 6.958589 5.260836 7.820151 6.350018 7.554610 39 H 8.744953 6.944579 9.631051 8.023995 9.310136 40 H 11.155500 10.227887 12.390987 11.559728 12.575297 41 H 11.162991 9.422665 12.094949 10.502506 11.794138 42 H 9.281059 8.591605 10.435895 9.826314 10.682643 43 H 2.917274 4.303917 4.247982 5.302295 5.277680 44 H 9.943415 8.441829 10.715157 9.332913 10.435083 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150659 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388731 3.331482 0.000000 34 H 9.937595 2.564112 1.782712 0.000000 35 H 8.222548 3.061684 4.264273 4.697652 0.000000 36 H 9.960121 2.503628 4.746093 4.523804 1.777639 37 H 9.003525 2.488681 4.907941 4.832001 1.774800 38 H 8.734648 4.038609 2.564730 3.506024 3.447966 39 H 10.467091 4.296947 4.513387 4.671075 3.444018 40 H 13.940334 4.520147 6.127557 4.696909 6.459967 41 H 12.944494 5.781691 6.577700 6.218661 5.487888 42 H 11.991172 4.678787 3.637625 2.535339 6.706570 43 H 6.619910 5.167465 4.629951 5.200452 5.930459 44 H 11.464965 6.865110 4.777784 5.186223 7.124152 45 H 4.587562 6.826817 5.993545 7.001189 6.635717 46 H 4.601497 5.589829 4.455449 5.929162 3.817602 47 H 2.673790 8.951773 7.780597 9.068249 8.134881 48 H 2.673133 8.066132 6.689294 8.290391 6.069879 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799589 0.000000 39 H 3.088054 4.628128 2.393977 0.000000 40 H 4.983735 6.205698 5.989702 4.955669 0.000000 41 H 4.457554 6.227716 4.728972 2.502536 4.297242 42 H 6.207336 6.992171 4.582390 5.347774 4.209543 43 H 6.843343 5.656722 6.599107 8.271671 9.361428 44 H 7.147120 8.296637 3.769569 4.603992 6.602415 45 H 7.950030 6.661769 7.479952 9.248996 11.194646 46 H 5.529029 4.944560 4.338269 5.922145 9.465318 47 H 9.687220 8.461168 8.854952 10.690876 13.299183 48 H 7.836154 7.198810 6.441511 8.002395 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129696 0.000000 43 H 10.430328 7.506905 0.000000 44 H 5.508095 4.168238 9.338734 0.000000 45 H 11.601063 9.305322 2.268880 10.390903 0.000000 46 H 8.400463 8.012764 4.772828 7.647729 4.294946 47 H 13.148227 11.264287 4.704691 11.663009 2.461864 48 H 10.447001 10.245291 6.322078 9.321129 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873631123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000499 -0.000003166 -0.000002021 2 9 0.000000344 -0.000002424 -0.000000406 3 9 -0.000000269 0.000001242 0.000000224 4 8 -0.000000358 0.000001441 0.000000531 5 7 -0.000000195 -0.000001240 0.000002843 6 7 0.000000341 -0.000000275 -0.000001521 7 7 -0.000000001 0.000000101 0.000003741 8 7 -0.000000060 -0.000001094 0.000004924 9 7 -0.000000266 0.000002826 -0.000000635 10 6 0.000000193 -0.000000106 0.000000401 11 6 0.000000051 -0.000000467 -0.000001582 12 6 0.000000013 -0.000001254 0.000001376 13 6 -0.000000237 0.000000382 -0.000000016 14 6 -0.000000018 0.000000938 -0.000002894 15 6 0.000000295 -0.000001071 -0.000001421 16 6 0.000000163 -0.000000913 0.000000136 17 6 -0.000000327 0.000001947 0.000000467 18 6 -0.000000058 -0.000001129 -0.000001677 19 6 0.000000123 -0.000000613 -0.000000078 20 6 -0.000000440 0.000002257 0.000000517 21 6 0.000000378 -0.000002147 0.000003885 22 6 0.000000717 -0.000002770 -0.000001590 23 6 -0.000000046 0.000001006 0.000000163 24 6 0.000000156 -0.000000276 -0.000001356 25 6 -0.000000706 0.000000207 0.000005322 26 6 0.000000484 -0.000001121 -0.000001612 27 6 -0.000000218 0.000001345 -0.000000983 28 6 0.000000127 -0.000000372 -0.000001500 29 6 -0.000000122 0.000002124 -0.000000456 30 6 0.000000054 0.000001372 -0.000001096 31 6 -0.000000740 0.000001917 -0.000000582 32 1 0.000000409 -0.000001443 -0.000002082 33 1 0.000000060 -0.000001366 0.000001595 34 1 0.000000346 -0.000002626 0.000000917 35 1 -0.000000148 0.000002032 -0.000002379 36 1 -0.000000033 0.000001521 -0.000002756 37 1 0.000000138 0.000000707 -0.000004032 38 1 -0.000000279 0.000001588 0.000001841 39 1 -0.000000446 0.000002884 0.000000719 40 1 0.000000287 -0.000001621 -0.000000223 41 1 -0.000000599 0.000003474 0.000000688 42 1 0.000000233 -0.000003084 0.000003221 43 1 0.000000716 -0.000003705 -0.000001940 44 1 -0.000000500 0.000001008 0.000006020 45 1 0.000000491 -0.000002399 -0.000002185 46 1 -0.000000246 0.000001975 -0.000000529 47 1 0.000000247 -0.000001001 -0.000001779 48 1 -0.000000553 0.000003389 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006020 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000061 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 75 80 DE= 6.37D-12 DEPred=-4.00D-11 R=-1.59D-01 Trust test=-1.59D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00244 0.00346 0.00480 0.00560 Eigenvalues --- 0.00796 0.00941 0.01295 0.01492 0.01514 Eigenvalues --- 0.01637 0.01839 0.01954 0.02097 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02200 Eigenvalues --- 0.02204 0.02209 0.02216 0.02239 0.02256 Eigenvalues --- 0.02273 0.02277 0.02285 0.02337 0.02484 Eigenvalues --- 0.02507 0.02638 0.02684 0.02848 0.04077 Eigenvalues --- 0.04876 0.05165 0.05313 0.05642 0.05670 Eigenvalues --- 0.05725 0.05842 0.06755 0.06966 0.07099 Eigenvalues --- 0.07806 0.08431 0.08732 0.09251 0.12419 Eigenvalues --- 0.14698 0.15050 0.15610 0.15941 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16029 0.16066 0.16092 0.16265 0.17236 Eigenvalues --- 0.17669 0.19722 0.20580 0.21528 0.22074 Eigenvalues --- 0.22563 0.22742 0.23335 0.23906 0.24118 Eigenvalues --- 0.24320 0.24510 0.24890 0.25003 0.25032 Eigenvalues --- 0.25353 0.25799 0.25992 0.27016 0.27815 Eigenvalues --- 0.28288 0.29175 0.29670 0.30862 0.31662 Eigenvalues --- 0.32754 0.33933 0.33949 0.34091 0.34561 Eigenvalues --- 0.34578 0.34620 0.34917 0.34971 0.35318 Eigenvalues --- 0.35476 0.35514 0.35524 0.35576 0.35632 Eigenvalues --- 0.35720 0.35737 0.35961 0.36134 0.36359 Eigenvalues --- 0.37266 0.40281 0.40984 0.42275 0.42641 Eigenvalues --- 0.43128 0.43470 0.44276 0.45892 0.46308 Eigenvalues --- 0.46714 0.46864 0.47280 0.47519 0.47653 Eigenvalues --- 0.48013 0.49132 0.49884 0.51005 0.52568 Eigenvalues --- 0.52961 0.53452 0.54834 0.56623 0.60842 Eigenvalues --- 0.63686 0.66067 1.29664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.44469787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58189 0.41811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 -0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92914 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 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D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.160514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554400 2.612618 2 9 0 -3.554110 -0.918769 1.742598 3 9 0 -6.940538 -0.985276 -1.485669 4 8 0 -0.784111 0.303325 -1.225314 5 7 0 -2.199477 2.004265 0.782263 6 7 0 1.568152 -1.038737 0.239116 7 7 0 -1.991291 2.741572 -0.328050 8 7 0 -3.824371 3.467277 0.764441 9 7 0 8.693700 0.786771 -1.728513 10 6 0 -1.506139 -0.181080 -0.119016 11 6 0 -0.868129 -1.540057 0.288632 12 6 0 -1.384168 0.833178 1.043667 13 6 0 -2.976523 -0.397995 -0.489641 14 6 0 -0.782419 -2.491863 -0.907154 15 6 0 0.497504 -1.352349 0.898677 16 6 0 -3.934371 -0.761374 0.455043 17 6 0 -3.421650 -0.240892 -1.802850 18 6 0 2.667401 -0.934168 1.067757 19 6 0 -5.270291 -0.964692 0.156675 20 6 0 -4.753933 -0.436084 -2.156035 21 6 0 -3.301385 2.439509 1.411883 22 6 0 2.413735 -1.176024 2.390430 23 6 0 -5.653374 -0.794673 -1.165185 24 6 0 3.972000 -0.574265 0.481008 25 6 0 -2.989405 3.607827 -0.293992 26 6 0 5.156439 -0.667244 1.223923 27 6 0 4.031450 -0.129862 -0.846054 28 6 0 6.373267 -0.316050 0.661474 29 6 0 5.243960 0.222329 -1.419647 30 6 0 6.418303 0.131025 -0.664600 31 6 0 7.678720 0.494268 -1.254020 32 1 0 -1.521192 -1.971806 1.054347 33 1 0 -0.339212 1.142131 1.125830 34 1 0 -1.713627 0.407236 1.991264 35 1 0 -0.121854 -2.073002 -1.666961 36 1 0 -1.771671 -2.649986 -1.342629 37 1 0 -0.383966 -3.456942 -0.587182 38 1 0 -1.023636 1.239240 -1.343983 39 1 0 -2.696355 0.033151 -2.559914 40 1 0 -5.980227 -1.242355 0.925475 41 1 0 -5.096622 -0.315124 -3.176449 42 1 0 -3.668963 1.986794 2.322314 43 1 0 3.092685 -1.145359 3.229623 44 1 0 -3.111392 4.364571 -1.055481 45 1 0 5.134136 -1.028008 2.246480 46 1 0 3.114007 -0.062552 -1.418699 47 1 0 7.287997 -0.391151 1.238473 48 1 0 5.287309 0.568489 -2.446196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533261 4.239683 6.295226 0.000000 5 N 4.974397 3.361755 6.046365 2.987780 0.000000 6 N 2.561299 5.339702 8.681908 3.078770 4.873387 7 N 5.886112 4.486433 6.302739 2.864859 1.348984 8 N 7.043138 4.501914 5.882068 4.817977 2.186549 9 N 9.345893 12.843922 15.736216 9.503464 11.244892 10 C 3.802848 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350597 2.386870 3.818164 12 C 3.569200 2.875147 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827082 14 C 3.953735 4.144645 6.366075 2.813238 5.007730 15 C 1.744948 4.161223 7.819483 2.982471 4.307449 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218363 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258023 9.941584 4.324639 5.692311 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595013 21 C 5.818011 3.383973 5.776539 4.225489 1.341662 22 C 1.715563 6.008415 10.127337 5.048594 5.829423 23 C 7.477918 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638889 11.095956 5.128576 6.695275 25 C 7.008516 4.995664 6.174799 4.080492 2.086557 26 C 4.699586 8.729602 12.400801 6.498530 7.838465 27 C 4.972454 8.053832 11.023854 4.849857 6.784568 28 C 6.074763 10.004245 13.502425 7.427762 8.882026 29 C 6.290038 9.418490 12.244372 6.031746 7.964199 30 C 6.756563 10.312405 13.430522 7.226261 8.936923 31 C 8.190395 11.711228 14.695761 8.465033 10.198300 32 H 2.790083 2.390677 6.065825 3.303992 4.042678 33 H 3.267971 3.868240 7.411024 2.535628 2.078918 34 H 3.213935 2.281995 6.430299 3.349802 2.061125 35 H 4.399208 4.973704 6.907276 2.506105 5.190311 36 H 4.819704 3.961417 5.432209 3.116261 5.134222 37 H 3.893093 4.681881 7.064350 3.834962 5.915762 38 H 5.159797 4.537322 6.322838 0.973340 2.547311 39 H 6.417857 4.489265 4.494917 2.347515 3.911819 40 H 6.950560 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426271 42 H 5.674317 2.965056 5.834135 4.872587 2.128720 43 H 2.451872 6.814871 11.087162 6.080682 6.626966 44 H 7.964922 5.994908 6.593049 4.683888 3.127289 45 H 4.425597 8.703531 12.638374 6.989381 8.069727 46 H 4.903155 7.429044 10.097018 3.920024 6.111390 47 H 6.776310 10.866637 14.499142 8.468262 9.795831 48 H 7.116034 9.895890 12.363536 6.198629 8.278670 6 7 8 9 10 6 N 0.000000 7 N 5.223222 0.000000 8 N 7.046944 2.253966 0.000000 9 N 7.614295 10.952241 13.042317 0.000000 10 C 3.211713 2.970010 4.411938 10.371304 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587138 2.427380 3.601532 10.452299 1.547717 13 C 4.647118 3.294491 4.151132 11.795447 1.531810 14 C 2.991771 5.402368 6.896307 10.060860 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513738 4.081596 4.241381 12.908634 2.561756 17 C 5.450165 3.621609 4.528099 12.159084 2.551089 18 C 1.380554 6.096127 7.849065 6.862728 4.403863 19 C 6.839340 4.972242 4.701321 14.199106 3.854723 20 C 6.787393 4.590339 4.962811 13.509885 3.842218 21 C 6.098029 2.198852 1.322498 12.509024 3.526194 22 C 2.315602 6.491683 7.944687 7.762488 4.759480 23 C 7.360847 5.159135 5.023239 14.444959 4.320940 24 C 2.460231 6.870968 8.786228 5.387843 5.524911 25 C 6.530397 1.322039 1.355434 12.104179 4.072654 26 C 3.739473 8.069615 9.897491 4.831486 6.813941 27 C 2.841036 6.692299 8.789028 4.832756 5.585347 28 C 4.877478 8.960694 10.877315 3.508941 7.919117 29 C 4.225323 7.738671 9.875958 3.509230 6.886089 30 C 5.070406 8.811895 10.866697 2.596025 7.949331 31 C 6.474458 9.970803 12.051310 1.157967 9.279330 32 H 3.328552 4.934364 5.913738 10.940661 2.140959 33 H 3.029931 2.720541 4.205144 9.479824 2.159224 34 H 3.991357 3.302339 3.914612 11.058628 2.200556 35 H 2.749355 5.335503 7.093309 9.268014 2.809226 36 H 4.031434 5.490583 6.787799 11.021987 2.768254 37 H 3.215781 6.408761 7.849081 10.085423 3.494241 38 H 3.796412 2.055597 4.153760 9.735461 1.936663 39 H 5.212440 3.579647 4.910903 11.445197 2.724058 40 H 7.582253 5.775344 5.182111 15.049423 4.715371 41 H 7.523889 5.205751 5.608546 13.909841 4.717778 42 H 6.396946 3.226252 2.154750 13.064635 3.916322 43 H 3.358377 7.322027 8.671747 7.725776 5.769957 44 H 7.264286 2.101882 2.150719 12.353696 4.910881 45 H 4.092171 8.462249 10.132071 5.635999 7.099726 46 H 2.467987 5.925934 8.084978 5.652460 4.800935 47 H 5.842492 9.918323 11.772717 3.488053 8.900771 48 H 4.860680 7.885864 10.086321 3.488010 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845123 4.493059 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670710 4.420328 5.879358 4.269420 2.216284 19 C 4.441564 4.372762 2.449539 4.858495 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431146 6.003462 5.391950 22 C 3.914168 4.502747 6.160765 4.777122 2.434822 23 C 5.056457 5.074943 2.789130 5.164614 6.511822 24 C 4.939292 5.566508 7.018205 5.311184 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158895 6.712920 8.315880 6.568163 4.720257 27 C 5.223220 5.816133 7.022151 5.362473 4.126419 28 C 7.353571 7.851407 9.420740 7.641897 5.971161 29 C 6.586490 7.097403 8.296147 6.629234 5.512086 30 C 7.536130 8.018089 9.411335 7.667384 6.300801 31 C 8.920026 9.355755 10.719823 8.979319 7.721008 32 H 1.095088 2.808349 2.641736 2.159567 2.117332 33 H 2.859158 1.092764 3.455017 4.187525 2.640856 34 H 2.721355 1.089914 2.897964 4.203897 3.029684 35 H 2.159931 4.169751 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687788 3.764324 3.749630 39 H 3.732507 3.917610 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651283 6.478720 41 H 5.602446 5.736749 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751504 6.230567 5.525945 43 H 4.949067 5.360525 7.157287 5.826013 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334236 6.884697 8.582893 6.862500 4.839434 46 H 4.577707 5.205685 6.170107 4.620105 3.725573 47 H 8.291234 8.760329 10.408976 8.610942 6.866597 48 H 7.057950 7.533778 8.547112 6.969649 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767389 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400275 4.187305 6.864876 4.128042 4.807179 22 C 6.649520 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908627 7.745528 1.475054 9.256218 9.116743 25 C 4.532541 4.156456 7.381296 5.129666 4.788943 26 C 9.123752 9.106412 2.508175 10.485427 10.473444 27 C 8.096046 7.515084 2.483990 9.392805 8.887788 28 C 10.319318 10.100442 3.778965 11.672532 11.478996 29 C 9.419336 8.686439 3.763419 10.697817 10.046574 30 C 10.451212 9.912548 4.266727 11.768531 11.285604 31 C 11.805143 11.138217 5.704769 13.107079 12.500002 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122918 4.471168 3.654328 5.449174 5.722863 34 H 2.942334 4.211023 4.673932 4.230575 5.211021 35 H 4.556156 3.776737 4.068854 5.573186 4.937090 36 H 3.387587 2.956005 5.334731 4.162747 3.802220 37 H 4.577957 4.587847 4.291160 5.535413 5.539268 38 H 3.963752 2.855140 4.915684 5.014317 4.169083 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333102 4.694755 7.089108 3.995687 5.206065 43 H 7.564737 8.281328 2.213398 8.911510 9.543469 44 H 5.406875 4.676015 8.122760 5.876327 5.191864 45 H 9.247603 9.498320 2.735502 10.612417 10.840038 46 H 7.326588 6.549365 2.672384 8.578585 7.911237 47 H 11.255770 11.134126 4.655525 12.617837 12.511306 48 H 9.758335 8.770118 4.633547 10.981280 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757423 8.824176 0.000000 24 C 7.927893 2.536966 9.767618 0.000000 25 C 2.091005 7.699693 5.218976 8.157921 0.000000 26 C 9.012326 3.023577 11.071410 1.401236 9.323897 27 C 8.091378 3.766468 9.712859 1.400757 7.972922 28 C 10.087373 4.405307 12.173982 2.421843 10.196536 29 C 9.271266 4.947955 10.947645 2.421763 8.973126 30 C 10.203588 5.203667 12.117462 2.791818 10.036457 31 C 11.465326 6.617549 13.394551 4.229877 11.154586 32 H 4.770390 4.231080 4.836000 5.697104 5.925029 33 H 3.246457 3.814679 6.102481 4.684908 3.888325 34 H 2.643254 4.438599 5.189351 5.964107 4.134463 35 H 6.320716 4.867875 5.699440 4.860002 6.509970 36 H 5.985843 5.798786 4.305960 6.373698 6.460862 37 H 6.875735 4.679305 5.931983 5.331538 7.535597 38 H 3.771417 5.620931 5.059965 5.619232 3.252220 39 H 4.683138 7.216719 3.372613 7.354123 4.242474 40 H 4.579182 8.521097 2.162894 9.984524 5.827209 41 H 5.644791 9.388118 2.141289 9.781823 5.304570 42 H 1.081180 6.856186 4.882325 8.266423 3.151920 43 H 7.552456 1.079888 9.794430 2.941807 8.485308 44 H 3.135258 8.549826 5.752523 8.770823 1.080467 45 H 9.158506 2.728224 11.316549 2.161789 9.692104 46 H 7.445116 4.029847 8.801548 2.146367 7.210290 47 H 10.962559 5.069660 13.168883 3.406335 11.133968 48 H 9.599539 5.890136 11.099448 3.406530 9.075988 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151106 8.075788 7.530084 8.391201 33 H 5.786678 4.960744 6.884714 6.204620 7.063426 34 H 6.995793 6.429989 8.227353 7.750905 8.559100 35 H 6.180108 4.658284 7.120048 5.841375 6.973960 36 H 7.649651 6.346166 8.706532 7.581241 8.675796 37 H 6.462090 5.534652 7.555431 6.775219 7.690928 38 H 6.958602 5.260823 7.820163 6.350007 7.554612 39 H 8.744961 6.944584 9.631060 8.024002 9.310145 40 H 11.155498 10.227884 12.390986 11.559726 12.575295 41 H 11.162998 9.422673 12.094958 10.502516 11.794149 42 H 9.281061 8.591574 10.435893 9.826282 10.682625 43 H 2.917277 4.303911 4.247982 5.302289 5.277676 44 H 9.943433 8.441799 10.715171 9.332882 10.435075 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388722 3.331484 0.000000 34 H 9.937587 2.564115 1.782712 0.000000 35 H 8.222551 3.061683 4.264271 4.697652 0.000000 36 H 9.960124 2.503629 4.746091 4.523805 1.777639 37 H 9.003535 2.488680 4.907941 4.832003 1.774801 38 H 8.734648 4.038609 2.564731 3.506023 3.447966 39 H 10.467100 4.296945 4.513387 4.671072 3.444024 40 H 13.940333 4.520144 6.127557 4.696906 6.459972 41 H 12.944505 5.781689 6.577700 6.218659 5.487896 42 H 11.991152 4.678801 3.637619 2.535338 6.706582 43 H 6.619905 5.167466 4.629954 5.200454 5.930456 44 H 11.464954 6.865114 4.777784 5.186223 7.124156 45 H 4.587563 6.826809 5.993572 7.001208 6.635696 46 H 4.601497 5.589837 4.455403 5.929132 3.817635 47 H 2.673790 8.951769 7.780614 9.068260 8.134866 48 H 2.673132 8.066138 6.689258 8.290366 6.069903 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799588 0.000000 39 H 3.088049 4.628127 2.393977 0.000000 40 H 4.983739 6.205695 5.989703 4.955669 0.000000 41 H 4.457553 6.227716 4.728974 2.502537 4.297242 42 H 6.207355 6.992184 4.582394 5.347787 4.209572 43 H 6.843343 5.656723 6.599112 8.271675 9.361423 44 H 7.147120 8.296639 3.769570 4.603995 6.602425 45 H 7.950011 6.661742 7.479972 9.249004 11.194644 46 H 5.529055 4.944605 4.338240 5.922148 9.465314 47 H 9.687208 8.461153 8.854970 10.690887 13.299183 48 H 7.836176 7.198847 6.441491 8.002401 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508103 4.168238 9.338737 0.000000 45 H 11.601067 9.305339 2.268890 10.390938 0.000000 46 H 8.400471 8.012720 4.772821 7.647675 4.294946 47 H 13.148236 11.264293 4.704694 11.663035 2.461865 48 H 10.447013 10.245247 6.322070 9.321079 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868545686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000780 -0.000003101 -0.000001889 2 9 0.000000377 -0.000002424 -0.000000339 3 9 -0.000000284 0.000001256 0.000000207 4 8 -0.000000258 0.000001406 0.000000622 5 7 -0.000000069 -0.000001175 0.000003028 6 7 0.000000472 -0.000000104 -0.000001742 7 7 -0.000000198 0.000000251 0.000003849 8 7 -0.000000107 -0.000001294 0.000005019 9 7 -0.000000386 0.000002751 -0.000000595 10 6 -0.000000139 -0.000000009 0.000000191 11 6 0.000000012 -0.000000420 -0.000001753 12 6 0.000000100 -0.000001392 0.000001368 13 6 -0.000000189 0.000000327 0.000000137 14 6 -0.000000012 0.000001021 -0.000002826 15 6 0.000000022 -0.000001175 -0.000001385 16 6 0.000000241 -0.000000824 -0.000000193 17 6 -0.000000184 0.000001921 0.000000679 18 6 0.000000249 -0.000001179 -0.000001202 19 6 0.000000159 -0.000000621 0.000000003 20 6 -0.000000362 0.000002270 0.000000432 21 6 0.000000136 -0.000002027 0.000003723 22 6 0.000000510 -0.000002762 -0.000001878 23 6 -0.000000161 0.000000959 0.000000276 24 6 0.000000109 -0.000000299 -0.000001361 25 6 -0.000000427 0.000000156 0.000005143 26 6 0.000000283 -0.000001131 -0.000001681 27 6 -0.000000183 0.000001304 -0.000000792 28 6 0.000000131 -0.000000344 -0.000001440 29 6 -0.000000280 0.000002111 -0.000000654 30 6 -0.000000124 0.000001282 -0.000000946 31 6 -0.000000264 0.000002105 -0.000000762 32 1 0.000000383 -0.000001456 -0.000001997 33 1 0.000000175 -0.000001407 0.000001591 34 1 0.000000348 -0.000002598 0.000000939 35 1 -0.000000147 0.000002020 -0.000002409 36 1 -0.000000028 0.000001502 -0.000002765 37 1 0.000000163 0.000000657 -0.000004029 38 1 -0.000000327 0.000001551 0.000001828 39 1 -0.000000510 0.000002900 0.000000663 40 1 0.000000257 -0.000001615 -0.000000268 41 1 -0.000000609 0.000003479 0.000000670 42 1 0.000000282 -0.000003136 0.000003213 43 1 0.000000612 -0.000003736 -0.000002001 44 1 -0.000000525 0.000001025 0.000006042 45 1 0.000000502 -0.000002356 -0.000002147 46 1 -0.000000278 0.000001935 -0.000000583 47 1 0.000000261 -0.000000959 -0.000001762 48 1 -0.000000511 0.000003355 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001654 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 0.000000047 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 75 81 DE= -1.96D-11 DEPred=-2.16D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00205 0.00221 0.00350 0.00493 0.00560 Eigenvalues --- 0.00767 0.00943 0.01293 0.01491 0.01515 Eigenvalues --- 0.01636 0.01835 0.01953 0.02096 0.02105 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02200 Eigenvalues --- 0.02204 0.02208 0.02215 0.02239 0.02258 Eigenvalues --- 0.02273 0.02276 0.02284 0.02334 0.02492 Eigenvalues --- 0.02508 0.02627 0.02700 0.02849 0.04072 Eigenvalues --- 0.04872 0.05168 0.05318 0.05640 0.05675 Eigenvalues --- 0.05726 0.05849 0.06852 0.07013 0.07164 Eigenvalues --- 0.07802 0.08433 0.08670 0.09241 0.12414 Eigenvalues --- 0.14644 0.14799 0.15505 0.15941 0.15990 Eigenvalues --- 0.16000 0.16000 0.16005 0.16007 0.16013 Eigenvalues --- 0.16026 0.16063 0.16092 0.16266 0.17240 Eigenvalues --- 0.17629 0.19373 0.20596 0.21332 0.22064 Eigenvalues --- 0.22534 0.22738 0.23348 0.23915 0.24137 Eigenvalues --- 0.24316 0.24530 0.24887 0.24995 0.25019 Eigenvalues --- 0.25360 0.25772 0.25998 0.27014 0.27844 Eigenvalues --- 0.28140 0.29132 0.29653 0.30809 0.31659 Eigenvalues --- 0.32635 0.33884 0.33955 0.34087 0.34567 Eigenvalues --- 0.34570 0.34625 0.34899 0.34986 0.35300 Eigenvalues --- 0.35476 0.35511 0.35525 0.35581 0.35632 Eigenvalues --- 0.35724 0.35731 0.35955 0.36113 0.36360 Eigenvalues --- 0.37218 0.40217 0.40923 0.42212 0.42649 Eigenvalues --- 0.43070 0.43414 0.44318 0.45887 0.46309 Eigenvalues --- 0.46719 0.46923 0.47315 0.47523 0.47654 Eigenvalues --- 0.48026 0.49001 0.49915 0.51041 0.52557 Eigenvalues --- 0.52949 0.53500 0.54902 0.56631 0.60848 Eigenvalues --- 0.63654 0.66129 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.06982698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05413458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 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2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 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3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 -0.00001 -0.00001 -0.92498 D31 1.22747 -0.00000 0.00000 -0.00001 -0.00001 1.22746 D32 -3.00605 -0.00000 0.00000 -0.00001 -0.00001 -3.00606 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99103 D34 -0.83858 -0.00000 0.00000 -0.00001 -0.00001 -0.83859 D35 1.21109 -0.00000 0.00000 -0.00001 -0.00001 1.21108 D36 1.16896 0.00000 0.00000 -0.00001 -0.00001 1.16895 D37 -2.96179 0.00000 0.00000 -0.00001 -0.00001 -2.96179 D38 -0.91212 -0.00000 0.00000 -0.00001 -0.00001 -0.91212 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 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0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95581 -0.00000 0.00000 -0.00004 -0.00004 -2.95586 D90 0.18589 -0.00000 0.00000 -0.00004 -0.00004 0.18584 D91 0.19422 -0.00000 0.00000 -0.00005 -0.00005 0.19418 D92 -2.94726 -0.00000 0.00000 -0.00005 -0.00005 -2.94731 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12011 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12404 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.528324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554377 2.612621 2 9 0 -3.554118 -0.918787 1.742588 3 9 0 -6.940526 -0.985276 -1.485699 4 8 0 -0.784106 0.303349 -1.225295 5 7 0 -2.199495 2.004262 0.782291 6 7 0 1.568157 -1.038733 0.239116 7 7 0 -1.991301 2.741586 -0.328010 8 7 0 -3.824407 3.467254 0.764461 9 7 0 8.693710 0.786723 -1.728539 10 6 0 -1.506140 -0.181070 -0.119006 11 6 0 -0.868125 -1.540047 0.288632 12 6 0 -1.384180 0.833177 1.043687 13 6 0 -2.976520 -0.397988 -0.489642 14 6 0 -0.782413 -2.491846 -0.907160 15 6 0 0.497508 -1.352338 0.898677 16 6 0 -3.934371 -0.761381 0.455032 17 6 0 -3.421640 -0.240874 -1.802852 18 6 0 2.667406 -0.934159 1.067757 19 6 0 -5.270289 -0.964702 0.156655 20 6 0 -4.753920 -0.436067 -2.156047 21 6 0 -3.301418 2.439485 1.411898 22 6 0 2.413738 -1.176004 2.390431 23 6 0 -5.653366 -0.794671 -1.165206 24 6 0 3.972006 -0.574266 0.481004 25 6 0 -2.989426 3.607827 -0.293957 26 6 0 5.156438 -0.667191 1.223936 27 6 0 4.031463 -0.129927 -0.846079 28 6 0 6.373267 -0.316009 0.661481 29 6 0 5.243974 0.222251 -1.419679 30 6 0 6.418311 0.131000 -0.664615 31 6 0 7.678729 0.494230 -1.254041 32 1 0 -1.521186 -1.971804 1.054344 33 1 0 -0.339227 1.142136 1.125860 34 1 0 -1.713642 0.407224 1.991279 35 1 0 -0.121855 -2.072974 -1.666968 36 1 0 -1.771666 -2.649975 -1.342630 37 1 0 -0.383949 -3.456923 -0.587196 38 1 0 -1.023634 1.239264 -1.343957 39 1 0 -2.696343 0.033181 -2.559909 40 1 0 -5.980228 -1.242375 0.925448 41 1 0 -5.096604 -0.315098 -3.176461 42 1 0 -3.669006 1.986752 2.322317 43 1 0 3.092686 -1.145338 3.229624 44 1 0 -3.111410 4.364581 -1.055438 45 1 0 5.134131 -1.027901 2.246511 46 1 0 3.114025 -0.062658 -1.418737 47 1 0 7.287992 -0.391067 1.238494 48 1 0 5.287329 0.568359 -2.446244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442013 0.000000 3 F 8.737557 4.679105 0.000000 4 O 4.533247 4.239683 6.295226 0.000000 5 N 4.974382 3.361754 6.046362 2.987780 0.000000 6 N 2.561299 5.339711 8.681908 3.078770 4.873403 7 N 5.886093 4.486435 6.302743 2.864862 1.348984 8 N 7.043126 4.501904 5.882044 4.817971 2.186549 9 N 9.345895 12.843939 15.736210 9.503468 11.244936 10 C 3.802840 2.864258 5.661021 1.407078 2.463484 11 C 2.834861 3.116812 6.350597 2.386869 3.818164 12 C 3.569185 2.875147 6.370051 2.406052 1.450692 13 C 4.988716 2.363832 4.129211 2.416555 2.827081 14 C 3.953742 4.144639 6.366068 2.813241 5.007729 15 C 1.744949 4.161229 7.819485 2.982465 4.307452 16 C 5.222688 1.351729 3.585183 3.725765 3.281109 17 C 6.218360 3.612099 3.610718 2.754330 3.635552 18 C 2.535283 6.258034 9.941585 4.324633 5.692323 19 C 6.533488 2.337207 2.342529 4.862466 4.316937 20 C 7.371678 4.107542 2.352072 4.143967 4.595011 21 C 5.818001 3.383962 5.776518 4.225485 1.341662 22 C 1.715563 6.008424 10.127340 5.048581 5.829419 23 C 7.477923 3.588525 1.340086 4.991888 4.853451 24 C 3.981458 7.638902 11.095955 5.128573 6.695297 25 C 7.008499 4.995661 6.174791 4.080490 2.086557 26 C 4.699586 8.729610 12.400801 6.498519 7.838461 27 C 4.972455 8.053852 11.023851 4.849870 6.784629 28 C 6.074764 10.004254 13.502422 7.427753 8.882033 29 C 6.290040 9.418510 12.244368 6.031759 7.964262 30 C 6.756565 10.312421 13.430517 7.226263 8.936959 31 C 8.190397 11.711245 14.695756 8.465037 10.198341 32 H 2.790086 2.390677 6.065831 3.303992 4.042674 33 H 3.267950 3.868240 7.411024 2.535628 2.078918 34 H 3.213925 2.281995 6.430300 3.349802 2.061125 35 H 4.399218 4.973696 6.907259 2.506105 5.190310 36 H 4.819709 3.961404 5.432202 3.116274 5.134224 37 H 3.893104 4.681880 7.064351 3.834963 5.915762 38 H 5.159780 4.537322 6.322838 0.973340 2.547312 39 H 6.417852 4.489266 4.494916 2.347517 3.911818 40 H 6.950569 2.580395 2.608046 5.832207 4.985488 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674311 2.965036 5.834105 4.872580 2.128720 43 H 2.451870 6.814881 11.087166 6.080668 6.626961 44 H 7.964904 5.994907 6.593044 4.683887 3.127289 45 H 4.425598 8.703534 12.638377 6.989363 8.069698 46 H 4.903157 7.429069 10.097015 3.920052 6.111479 47 H 6.776311 10.866644 14.499140 8.468249 9.795822 48 H 7.116036 9.895913 12.363530 6.198651 8.278756 6 7 8 9 10 6 N 0.000000 7 N 5.223235 0.000000 8 N 7.046960 2.253966 0.000000 9 N 7.614294 10.952280 13.042375 0.000000 10 C 3.211719 2.970013 4.411931 10.371314 0.000000 11 C 2.487817 4.469245 5.834302 10.045473 1.555652 12 C 3.587154 2.427380 3.601532 10.452333 1.547717 13 C 4.647120 3.294496 4.151118 11.795451 1.531810 14 C 2.991765 5.402372 6.896296 10.060844 2.546498 15 C 1.296016 4.945619 6.474985 8.868798 2.534197 16 C 5.513743 4.081599 4.241366 12.908643 2.561755 17 C 5.450163 3.621614 4.528082 12.159078 2.551089 18 C 1.380555 6.096131 7.849080 6.862729 4.403866 19 C 6.839344 4.972246 4.701301 14.199110 3.854723 20 C 6.787390 4.590344 4.962789 13.509876 3.842218 21 C 6.098047 2.198852 1.322498 12.509080 3.526187 22 C 2.315601 6.491672 7.944688 7.762491 4.759476 23 C 7.360847 5.159140 5.023216 14.444955 4.320940 24 C 2.460230 6.870983 8.786255 5.387844 5.524916 25 C 6.530409 1.322039 1.355434 12.104227 4.072651 26 C 3.739476 8.069602 9.897491 4.831486 6.813938 27 C 2.841031 6.692359 8.789097 4.832756 5.585364 28 C 4.877480 8.960691 10.877326 3.508941 7.919118 29 C 4.225319 7.738733 9.876034 3.509231 6.886106 30 C 5.070405 8.811926 10.866743 2.596025 7.949340 31 C 6.474457 9.970839 12.051363 1.157967 9.279340 32 H 3.328552 4.934364 5.913730 10.940659 2.140959 33 H 3.029953 2.720538 4.205147 9.479866 2.159224 34 H 3.991374 3.302339 3.914613 11.058664 2.200557 35 H 2.749354 5.335506 7.093297 9.268001 2.809223 36 H 4.031431 5.490594 6.787788 11.021974 2.768258 37 H 3.215766 6.408764 7.849072 10.085390 3.494242 38 H 3.796415 2.055601 4.153756 9.735475 1.936663 39 H 5.212437 3.579653 4.910888 11.445187 2.724058 40 H 7.582258 5.775347 5.182092 15.049430 4.715370 41 H 7.523885 5.205756 5.608524 13.909826 4.717778 42 H 6.396965 3.226252 2.154750 13.064695 3.916312 43 H 3.358377 7.322012 8.671748 7.725782 5.769952 44 H 7.264297 2.101882 2.150719 12.353744 4.910879 45 H 4.092179 8.462208 10.132042 5.635999 7.099718 46 H 2.467976 5.926029 8.085077 5.652461 4.800963 47 H 5.842495 9.918303 11.772712 3.488053 8.900767 48 H 4.860674 7.885955 10.086424 3.488010 7.220035 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061481 0.000000 15 C 1.507429 2.887604 3.860969 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845116 4.493062 17 C 3.547195 3.661641 1.395470 3.582549 4.888081 18 C 3.670710 4.420340 5.879360 4.269418 2.216285 19 C 4.441564 4.372761 2.449540 4.858488 5.828237 20 C 4.721719 4.817098 2.436700 4.643147 6.143972 21 C 4.797845 2.528162 3.431132 6.003452 5.391953 22 C 3.914168 4.502745 6.160763 4.777125 2.434822 23 C 5.056457 5.074943 2.789130 5.164607 6.511824 24 C 4.939292 5.566528 7.018207 5.311178 3.584967 25 C 5.598209 3.473440 4.010613 6.515592 6.179347 26 C 6.158899 6.712919 8.315878 6.568172 4.720260 27 C 5.223214 5.816182 7.022159 5.362443 4.126415 28 C 7.353573 7.851414 9.420739 7.641901 5.971163 29 C 6.586484 7.097452 8.296155 6.629204 5.512082 30 C 7.536128 8.018118 9.411338 7.667371 6.300801 31 C 8.920024 9.355788 10.719827 8.979304 7.721007 32 H 1.095089 2.808345 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187529 2.640859 34 H 2.721355 1.089914 2.897964 4.203896 3.029690 35 H 2.159931 4.169752 3.512945 1.090458 2.735958 36 H 2.170102 4.239930 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722877 38 H 3.227089 2.448621 2.687789 3.764327 3.749625 39 H 3.732508 3.917611 2.133169 3.573579 4.907359 40 H 5.160208 5.044359 3.426038 5.651275 6.478724 41 H 5.602446 5.736748 3.423540 5.338558 6.998336 42 H 4.941571 2.861129 3.751484 6.230552 5.525949 43 H 4.949066 5.360520 7.157285 5.826015 3.494440 44 H 6.457824 4.456508 4.797956 7.242707 7.037473 45 H 6.334245 6.884677 8.582889 6.862526 4.839441 46 H 4.577696 5.205757 6.170121 4.620053 3.725567 47 H 8.291238 8.760325 10.408972 8.610954 6.866600 48 H 7.057941 7.533843 8.547123 6.969606 6.149794 16 17 18 19 20 16 C 0.000000 17 C 2.373154 0.000000 18 C 6.632402 6.767387 0.000000 19 C 1.383851 2.789462 7.989872 0.000000 20 C 2.755943 1.392055 8.106608 2.427897 0.000000 21 C 3.400259 4.187289 6.864894 4.128023 4.807160 22 C 6.649524 7.246359 1.368321 8.004916 8.520170 23 C 2.362460 2.386186 8.616311 1.386713 1.385412 24 C 7.908634 7.745524 1.475054 9.256223 9.116739 25 C 4.532537 4.156450 7.381304 5.129660 4.788936 26 C 9.123755 9.106405 2.508176 10.485430 10.473438 27 C 8.096057 7.515082 2.483990 9.392812 8.887783 28 C 10.319321 10.100435 3.778965 11.672534 11.478988 29 C 9.419347 8.686436 3.763419 10.697823 10.046567 30 C 10.451220 9.912543 4.266728 11.768535 11.285596 31 C 11.805151 11.138212 5.704770 13.107083 12.499993 32 H 2.765459 3.843360 4.315228 3.984454 4.807876 33 H 4.122918 4.471167 3.654342 5.449174 5.722862 34 H 2.942334 4.211023 4.673947 4.230575 5.211021 35 H 4.556144 3.776723 4.068857 5.573172 4.937073 36 H 3.387576 2.956009 5.334730 4.162736 3.802220 37 H 4.577956 4.587848 4.291151 5.535413 5.539269 38 H 3.963753 2.855140 4.915680 5.014318 4.169084 39 H 3.354686 1.083650 6.547176 3.873072 2.148702 40 H 2.153642 3.872079 8.654295 1.082662 3.413147 41 H 3.838971 2.167445 8.869976 3.400266 1.083194 42 H 3.333078 4.694734 7.089130 3.995658 5.206038 43 H 7.564742 8.281323 2.213398 8.911517 9.543466 44 H 5.406873 4.676011 8.122765 5.876324 5.191859 45 H 9.247603 9.498314 2.735504 10.612420 10.840034 46 H 7.326603 6.549368 2.672384 8.578594 7.911234 47 H 11.255771 11.134117 4.655525 12.617839 12.511298 48 H 9.758349 8.770117 4.633547 10.981287 10.095532 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757403 8.824178 0.000000 24 C 7.927923 2.536967 9.767618 0.000000 25 C 2.091006 7.699686 5.218969 8.157941 0.000000 26 C 9.012331 3.023576 11.071409 1.401236 9.323887 27 C 8.091445 3.766472 9.712859 1.400757 7.972987 28 C 10.087389 4.405307 12.173980 2.421843 10.196537 29 C 9.271337 4.947959 10.947644 2.421763 8.973196 30 C 10.203634 5.203669 12.117460 2.791819 10.036495 31 C 11.465378 6.617552 13.394548 4.229877 11.154631 32 H 4.770381 4.231081 4.836006 5.697104 5.925025 33 H 3.246461 3.814673 6.102481 4.684933 3.888324 34 H 2.643256 4.438603 5.189351 5.964130 4.134464 35 H 6.320706 4.867882 5.699424 4.860001 6.509964 36 H 5.985830 5.798788 4.305952 6.373694 6.460863 37 H 6.875727 4.679306 5.931983 5.331520 7.535595 38 H 3.771414 5.620916 5.059966 5.619234 3.252219 39 H 4.683125 7.216711 3.372613 7.354116 4.242468 40 H 4.579164 8.521106 2.162894 9.984531 5.827204 41 H 5.644772 9.388114 2.141290 9.781815 5.304562 42 H 1.081180 6.856197 4.882296 8.266457 3.151920 43 H 7.552460 1.079887 9.794433 2.941809 8.485299 44 H 3.135258 8.549816 5.752518 8.770840 1.080467 45 H 9.158484 2.728220 11.316549 2.161790 9.692065 46 H 7.445208 4.029851 8.801549 2.146366 7.210389 47 H 10.962559 5.069659 13.168880 3.406335 11.133952 48 H 9.599633 5.890141 11.099446 3.406530 9.076088 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805986 6.151100 8.075790 7.530077 8.391199 33 H 5.786676 4.960808 6.884723 6.204683 7.063463 34 H 6.995798 6.430036 8.227365 7.750953 8.559132 35 H 6.180124 4.658255 7.120057 5.841347 6.973950 36 H 7.649661 6.346141 8.706537 7.581215 8.675785 37 H 6.462097 5.534599 7.555429 6.775166 7.690899 38 H 6.958587 5.260853 7.820153 6.350036 7.554621 39 H 8.744951 6.944580 9.631050 8.023996 9.310136 40 H 11.155504 10.227893 12.390992 11.559735 12.575302 41 H 11.162989 9.422663 12.094947 10.502504 11.794136 42 H 9.281073 8.591640 10.435915 9.826353 10.682675 43 H 2.917274 4.303919 4.247983 5.302298 5.277681 44 H 9.943419 8.441864 10.715168 9.332953 10.435110 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150659 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388762 3.331480 0.000000 34 H 9.937621 2.564110 1.782712 0.000000 35 H 8.222539 3.061684 4.264278 4.697653 0.000000 36 H 9.960112 2.503626 4.746096 4.523802 1.777639 37 H 9.003504 2.488682 4.907942 4.832002 1.774800 38 H 8.734660 4.038609 2.564730 3.506023 3.447965 39 H 10.467090 4.296951 4.513388 4.671073 3.444012 40 H 13.940340 4.520148 6.127557 4.696906 6.459958 41 H 12.944491 5.781695 6.577699 6.218659 5.487880 42 H 11.991207 4.678787 3.637625 2.535339 6.706568 43 H 6.619912 5.167466 4.629945 5.200456 5.930464 44 H 11.464997 6.865112 4.777783 5.186223 7.124151 45 H 4.587562 6.826819 5.993544 7.001194 6.635728 46 H 4.601497 5.589826 4.455496 5.929196 3.817578 47 H 2.673790 8.951774 7.780608 9.068262 8.134885 48 H 2.673133 8.066128 6.689341 8.290427 6.069858 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960522 4.799589 0.000000 39 H 3.088061 4.628130 2.393979 0.000000 40 H 4.983725 6.205695 5.989704 4.955669 0.000000 41 H 4.457555 6.227717 4.728975 2.502536 4.297242 42 H 6.207332 6.992171 4.582389 5.347770 4.209543 43 H 6.843344 5.656725 6.599096 8.271666 9.361432 44 H 7.147124 8.296638 3.769570 4.603992 6.602422 45 H 7.950037 6.661775 7.479944 9.248994 11.194650 46 H 5.529012 4.944524 4.338296 5.922148 9.465325 47 H 9.687222 8.461164 8.854951 10.690874 13.299187 48 H 7.836137 7.198774 6.441537 8.002397 11.899786 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.430326 7.506908 0.000000 44 H 5.508097 4.168238 9.338724 0.000000 45 H 11.601062 9.305326 2.268877 10.390894 0.000000 46 H 8.400461 8.012807 4.772831 7.647776 4.294946 47 H 13.148225 11.264302 4.704691 11.663013 2.461864 48 H 10.446999 10.245338 6.322080 9.321183 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868121522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 -0.000003158 -0.000002215 2 9 0.000000356 -0.000002417 -0.000000395 3 9 -0.000000170 0.000001253 0.000000275 4 8 -0.000000367 0.000001427 0.000000496 5 7 -0.000000010 -0.000001128 0.000002798 6 7 0.000000266 -0.000000267 -0.000001298 7 7 -0.000000044 -0.000000031 0.000003687 8 7 -0.000000096 -0.000000982 0.000004826 9 7 -0.000000281 0.000002800 -0.000000641 10 6 0.000000344 -0.000000117 0.000000488 11 6 0.000000186 -0.000000434 -0.000001488 12 6 -0.000000009 -0.000001207 0.000001397 13 6 -0.000000053 0.000000461 -0.000000189 14 6 0.000000036 0.000000895 -0.000002921 15 6 0.000000365 -0.000001098 -0.000001335 16 6 -0.000000100 -0.000001023 0.000000440 17 6 -0.000000426 0.000001963 0.000000299 18 6 -0.000000161 -0.000001067 -0.000002072 19 6 0.000000150 -0.000000605 -0.000000064 20 6 -0.000000587 0.000002192 0.000000618 21 6 0.000000333 -0.000002256 0.000003840 22 6 0.000000800 -0.000002796 -0.000001544 23 6 -0.000000010 0.000001064 -0.000000078 24 6 0.000000176 -0.000000291 -0.000001380 25 6 -0.000000729 0.000000204 0.000005499 26 6 0.000000474 -0.000001101 -0.000001667 27 6 -0.000000228 0.000001350 -0.000000946 28 6 0.000000056 -0.000000449 -0.000001360 29 6 -0.000000226 0.000002106 -0.000000439 30 6 0.000000004 0.000001355 -0.000001170 31 6 -0.000000592 0.000002022 -0.000000612 32 1 0.000000405 -0.000001437 -0.000002074 33 1 0.000000043 -0.000001423 0.000001563 34 1 0.000000354 -0.000002608 0.000000922 35 1 -0.000000159 0.000002028 -0.000002361 36 1 -0.000000065 0.000001510 -0.000002784 37 1 0.000000116 0.000000729 -0.000004039 38 1 -0.000000331 0.000001577 0.000001855 39 1 -0.000000399 0.000002903 0.000000725 40 1 0.000000282 -0.000001616 -0.000000236 41 1 -0.000000568 0.000003469 0.000000736 42 1 0.000000221 -0.000003066 0.000003283 43 1 0.000000815 -0.000003707 -0.000001808 44 1 -0.000000491 0.000001000 0.000006013 45 1 0.000000491 -0.000002413 -0.000002151 46 1 -0.000000207 0.000001988 -0.000000504 47 1 0.000000280 -0.000001012 -0.000001774 48 1 -0.000000547 0.000003413 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006013 RMS 0.000001661 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 0.000000087 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 75 82 DE= 3.73D-11 DEPred=-1.53D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00148 0.00248 0.00331 0.00478 0.00549 Eigenvalues --- 0.00752 0.00941 0.01278 0.01497 0.01514 Eigenvalues --- 0.01634 0.01837 0.01951 0.02097 0.02107 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02201 Eigenvalues --- 0.02204 0.02209 0.02217 0.02238 0.02258 Eigenvalues --- 0.02273 0.02278 0.02285 0.02332 0.02487 Eigenvalues --- 0.02508 0.02631 0.02696 0.02853 0.04075 Eigenvalues --- 0.04885 0.05168 0.05315 0.05642 0.05674 Eigenvalues --- 0.05725 0.05844 0.06750 0.06940 0.07128 Eigenvalues --- 0.07816 0.08426 0.08778 0.09266 0.12379 Eigenvalues --- 0.14741 0.15242 0.15536 0.15943 0.15992 Eigenvalues --- 0.15999 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16031 0.16064 0.16091 0.16268 0.17237 Eigenvalues --- 0.17655 0.19758 0.20591 0.21683 0.22091 Eigenvalues --- 0.22603 0.22737 0.23339 0.23903 0.24147 Eigenvalues --- 0.24330 0.24486 0.24898 0.24983 0.25016 Eigenvalues --- 0.25348 0.25810 0.25985 0.27011 0.27838 Eigenvalues --- 0.28387 0.29103 0.29666 0.30849 0.31699 Eigenvalues --- 0.32703 0.33926 0.33956 0.34087 0.34567 Eigenvalues --- 0.34582 0.34623 0.34890 0.34988 0.35318 Eigenvalues --- 0.35476 0.35518 0.35537 0.35594 0.35633 Eigenvalues --- 0.35723 0.35733 0.35953 0.36122 0.36368 Eigenvalues --- 0.37210 0.40284 0.41092 0.42223 0.42674 Eigenvalues --- 0.43204 0.43612 0.44314 0.45913 0.46381 Eigenvalues --- 0.46719 0.46926 0.47294 0.47512 0.47652 Eigenvalues --- 0.48029 0.49198 0.49903 0.51173 0.52561 Eigenvalues --- 0.52955 0.53419 0.54867 0.56619 0.60964 Eigenvalues --- 0.63545 0.66155 1.29787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.15173164D-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: 0.32984 0.67016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 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2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 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1.98873 0.00000 0.00000 -0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 -0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 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-0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95586 0.00000 0.00003 0.00000 0.00003 -2.95583 D90 0.18584 0.00000 0.00003 0.00000 0.00003 0.18587 D91 0.19418 0.00000 0.00003 0.00000 0.00003 0.19421 D92 -2.94731 0.00000 0.00003 0.00000 0.00003 -2.94727 D93 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12011 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13497 -0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00387 0.00000 -0.00000 0.00000 -0.00000 -0.00387 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12404 0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 -0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.405726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554388 2.612619 2 9 0 -3.554112 -0.918777 1.742595 3 9 0 -6.940534 -0.985278 -1.485679 4 8 0 -0.784110 0.303335 -1.225308 5 7 0 -2.199485 2.004264 0.782273 6 7 0 1.568154 -1.038735 0.239116 7 7 0 -1.991297 2.741577 -0.328036 8 7 0 -3.824386 3.467268 0.764448 9 7 0 8.693706 0.786750 -1.728522 10 6 0 -1.506140 -0.181076 -0.119012 11 6 0 -0.868127 -1.540052 0.288631 12 6 0 -1.384173 0.833178 1.043674 13 6 0 -2.976522 -0.397993 -0.489641 14 6 0 -0.782415 -2.491855 -0.907157 15 6 0 0.497506 -1.352344 0.898677 16 6 0 -3.934371 -0.761378 0.455040 17 6 0 -3.421647 -0.240885 -1.802850 18 6 0 2.667403 -0.934164 1.067757 19 6 0 -5.270290 -0.964698 0.156668 20 6 0 -4.753930 -0.436078 -2.156039 21 6 0 -3.301398 2.439500 1.411888 22 6 0 2.413736 -1.176014 2.390431 23 6 0 -5.653371 -0.794674 -1.165192 24 6 0 3.972003 -0.574265 0.481006 25 6 0 -2.989414 3.607827 -0.293979 26 6 0 5.156439 -0.667226 1.223928 27 6 0 4.031456 -0.129884 -0.846062 28 6 0 6.373268 -0.316038 0.661477 29 6 0 5.243967 0.222301 -1.419658 30 6 0 6.418308 0.131014 -0.664605 31 6 0 7.678725 0.494251 -1.254027 32 1 0 -1.521189 -1.971805 1.054345 33 1 0 -0.339219 1.142134 1.125841 34 1 0 -1.713634 0.407232 1.991269 35 1 0 -0.121852 -2.072989 -1.666964 36 1 0 -1.771667 -2.649980 -1.342631 37 1 0 -0.383959 -3.456933 -0.587188 38 1 0 -1.023636 1.239250 -1.343973 39 1 0 -2.696352 0.033164 -2.559911 40 1 0 -5.980226 -1.242365 0.925466 41 1 0 -5.096617 -0.315114 -3.176452 42 1 0 -3.668980 1.986779 2.322315 43 1 0 3.092685 -1.145348 3.229623 44 1 0 -3.111400 4.364575 -1.055465 45 1 0 5.134134 -1.027972 2.246491 46 1 0 3.114015 -0.062589 -1.418713 47 1 0 7.287996 -0.391125 1.238481 48 1 0 5.287318 0.568442 -2.446213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974390 3.361756 6.046363 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873394 7 N 5.886104 4.486435 6.302741 2.864860 1.348984 8 N 7.043132 4.501913 5.882059 4.817974 2.186549 9 N 9.345894 12.843929 15.736216 9.503468 11.244912 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569193 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953738 4.144643 6.366073 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258027 9.941585 4.324638 5.692316 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595011 21 C 5.818006 3.383971 5.776531 4.225487 1.341662 22 C 1.715563 6.008417 10.127338 5.048590 5.829422 23 C 7.477919 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638894 11.095956 5.128577 6.695285 25 C 7.008509 4.995665 6.174797 4.080491 2.086557 26 C 4.699586 8.729605 12.400802 6.498528 7.838466 27 C 4.972454 8.053840 11.023854 4.849864 6.784592 28 C 6.074763 10.004248 13.502425 7.427761 8.882032 29 C 6.290039 9.418498 12.244373 6.031754 7.964225 30 C 6.756564 10.312412 13.430522 7.226265 8.936939 31 C 8.190395 11.711235 14.695761 8.465037 10.198319 32 H 2.790084 2.390676 6.065827 3.303992 4.042677 33 H 3.267962 3.868240 7.411024 2.535628 2.078918 34 H 3.213930 2.281995 6.430299 3.349802 2.061125 35 H 4.399212 4.973702 6.907272 2.506105 5.190310 36 H 4.819707 3.961413 5.432208 3.116264 5.134222 37 H 3.893098 4.681880 7.064350 3.834962 5.915762 38 H 5.159789 4.537323 6.322839 0.973340 2.547311 39 H 6.417855 4.489265 4.494917 2.347515 3.911817 40 H 6.950562 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674314 2.965051 5.834124 4.872585 2.128720 43 H 2.451872 6.814874 11.087163 6.080677 6.626964 44 H 7.964914 5.994910 6.593048 4.683887 3.127289 45 H 4.425597 8.703532 12.638375 6.989376 8.069719 46 H 4.903156 7.429054 10.097019 3.920036 6.111424 47 H 6.776310 10.866640 14.499142 8.468260 9.795832 48 H 7.116035 9.895899 12.363537 6.198640 8.278704 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614294 10.952259 13.042342 0.000000 10 C 3.211716 2.970012 4.411936 10.371309 0.000000 11 C 2.487817 4.469244 5.834306 10.045474 1.555651 12 C 3.587145 2.427380 3.601532 10.452314 1.547717 13 C 4.647120 3.294493 4.151127 11.795451 1.531810 14 C 2.991768 5.402369 6.896303 10.060853 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513740 4.081598 4.241378 12.908639 2.561756 17 C 5.450166 3.621610 4.528092 12.159084 2.551089 18 C 1.380554 6.096129 7.849071 6.862728 4.403865 19 C 6.839342 4.972244 4.701315 14.199109 3.854723 20 C 6.787393 4.590341 4.962802 13.509884 3.842218 21 C 6.098037 2.198852 1.322498 12.509048 3.526192 22 C 2.315601 6.491679 7.944687 7.762489 4.759479 23 C 7.360847 5.159137 5.023231 14.444960 4.320940 24 C 2.460230 6.870975 8.786240 5.387843 5.524914 25 C 6.530403 1.322039 1.355434 12.104201 4.072653 26 C 3.739474 8.069613 9.897494 4.831486 6.813941 27 C 2.841034 6.692323 8.789055 4.832756 5.585355 28 C 4.877479 8.960697 10.877323 3.508941 7.919119 29 C 4.225322 7.738697 9.875989 3.509230 6.886097 30 C 5.070406 8.811910 10.866717 2.596025 7.949336 31 C 6.474458 9.970820 12.051333 1.157967 9.279336 32 H 3.328552 4.934365 5.913736 10.940660 2.140959 33 H 3.029941 2.720540 4.205145 9.479843 2.159224 34 H 3.991365 3.302339 3.914612 11.058644 2.200557 35 H 2.749353 5.335504 7.093305 9.268007 2.809225 36 H 4.031432 5.490585 6.787795 11.021980 2.768255 37 H 3.215775 6.408762 7.849078 10.085409 3.494241 38 H 3.796414 2.055598 4.153758 9.735469 1.936663 39 H 5.212440 3.579647 4.910896 11.445196 2.724058 40 H 7.582255 5.775347 5.182106 15.049427 4.715371 41 H 7.523889 5.205752 5.608537 13.909839 4.717778 42 H 6.396955 3.226252 2.154750 13.064660 3.916318 43 H 3.358377 7.322021 8.671747 7.725778 5.769955 44 H 7.264291 2.101882 2.150719 12.353719 4.910880 45 H 4.092174 8.462237 10.132064 5.635999 7.099724 46 H 2.467984 5.925970 8.085016 5.652460 4.800947 47 H 5.842493 9.918320 11.772720 3.488053 8.900772 48 H 4.860678 7.885900 10.086361 3.488010 7.220022 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845121 4.493060 17 C 3.547196 3.661641 1.395470 3.582552 4.888083 18 C 3.670710 4.420334 5.879359 4.269419 2.216285 19 C 4.441564 4.372762 2.449539 4.858493 5.828234 20 C 4.721719 4.817098 2.436700 4.643151 6.143973 21 C 4.797849 2.528162 3.431141 6.003459 5.391951 22 C 3.914168 4.502746 6.160764 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164612 6.511823 24 C 4.939292 5.566518 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158896 6.712922 8.315880 6.568165 4.720258 27 C 5.223218 5.816153 7.022156 5.362461 4.126418 28 C 7.353572 7.851412 9.420741 7.641897 5.971162 29 C 6.586488 7.097424 8.296152 6.629222 5.512085 30 C 7.536129 8.018102 9.411338 7.667378 6.300801 31 C 8.920026 9.355770 10.719826 8.979312 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029687 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764325 3.749628 39 H 3.732507 3.917609 2.133169 3.573580 4.907361 40 H 5.160207 5.044359 3.426037 5.651281 6.478721 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941578 2.861129 3.751497 6.230563 5.525947 43 H 4.949067 5.360523 7.157286 5.826014 3.494440 44 H 6.457824 4.456508 4.797958 7.242707 7.037474 45 H 6.334239 6.884692 8.582892 6.862507 4.839436 46 H 4.577704 5.205712 6.170114 4.620086 3.725572 47 H 8.291235 8.760330 10.408976 8.610945 6.866598 48 H 7.057947 7.533803 8.547118 6.969632 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400270 4.187298 6.864884 4.128036 4.807171 22 C 6.649521 7.246363 1.368321 8.004912 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532541 4.156453 7.381300 5.129665 4.788940 26 C 9.123754 9.106411 2.508176 10.485429 10.473443 27 C 8.096051 7.515085 2.483990 9.392809 8.887788 28 C 10.319320 10.100441 3.778965 11.672533 11.478995 29 C 9.419342 8.686440 3.763419 10.697821 10.046574 30 C 10.451216 9.912549 4.266728 11.768534 11.285604 31 C 11.805148 11.138218 5.704770 13.107082 12.500001 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654335 5.449174 5.722862 34 H 2.942333 4.211022 4.673939 4.230574 5.211021 35 H 4.556152 3.776734 4.068853 5.573182 4.937086 36 H 3.387584 2.956006 5.334730 4.162744 3.802221 37 H 4.577956 4.587848 4.291156 5.535413 5.539269 38 H 3.963753 2.855140 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333094 4.694746 7.089117 3.995677 5.206054 43 H 7.564738 8.281327 2.213398 8.911512 9.543468 44 H 5.406876 4.676013 8.122763 5.876328 5.191862 45 H 9.247603 9.498319 2.735503 10.612418 10.840037 46 H 7.326595 6.549369 2.672384 8.578589 7.911238 47 H 11.255771 11.134124 4.655525 12.617839 12.511305 48 H 9.758342 8.770120 4.633547 10.981284 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757415 8.824177 0.000000 24 C 7.927906 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218975 8.157931 0.000000 26 C 9.012330 3.023576 11.071411 1.401236 9.323897 27 C 8.091404 3.766469 9.712861 1.400757 7.972948 28 C 10.087382 4.405307 12.173983 2.421843 10.196540 29 C 9.271294 4.947956 10.947647 2.421763 8.973155 30 C 10.203608 5.203667 12.117463 2.791818 10.036475 31 C 11.465348 6.617550 13.394552 4.229877 11.154607 32 H 4.770388 4.231081 4.836002 5.697104 5.925029 33 H 3.246458 3.814677 6.102481 4.684920 3.888325 34 H 2.643255 4.438601 5.189350 5.964117 4.134463 35 H 6.320713 4.867877 5.699436 4.860000 6.509968 36 H 5.985839 5.798787 4.305958 6.373695 6.460861 37 H 6.875732 4.679306 5.931983 5.331531 7.535596 38 H 3.771415 5.620925 5.059966 5.619234 3.252220 39 H 4.683132 7.216717 3.372613 7.354122 4.242470 40 H 4.579177 8.521099 2.162894 9.984527 5.827210 41 H 5.644783 9.388117 2.141289 9.781822 5.304566 42 H 1.081180 6.856190 4.882314 8.266438 3.151920 43 H 7.552457 1.079887 9.794431 2.941807 8.485304 44 H 3.135258 8.549822 5.752522 8.770832 1.080467 45 H 9.158501 2.728223 11.316549 2.161789 9.692093 46 H 7.445151 4.029848 8.801550 2.146367 7.210328 47 H 10.962563 5.069659 13.168883 3.406335 11.133967 48 H 9.599576 5.890137 11.099450 3.406530 9.076028 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151104 8.075788 7.530081 8.391200 33 H 5.786680 4.960769 6.884721 6.204645 7.063443 34 H 6.995797 6.430008 8.227360 7.750925 8.559114 35 H 6.180112 4.658272 7.120049 5.841363 6.973954 36 H 7.649653 6.346156 8.706532 7.581230 8.675790 37 H 6.462091 5.534632 7.555428 6.775199 7.690916 38 H 6.958599 5.260836 7.820162 6.350020 7.554618 39 H 8.744959 6.944585 9.631059 8.024002 9.310144 40 H 11.155500 10.227889 12.390988 11.559731 12.575299 41 H 11.162997 9.422672 12.094956 10.502515 11.794147 42 H 9.281068 8.591600 10.435904 9.826310 10.682646 43 H 2.917276 4.303913 4.247982 5.302292 5.277677 44 H 9.943431 8.441825 10.715174 9.332911 10.435092 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388740 3.331483 0.000000 34 H 9.937602 2.564114 1.782712 0.000000 35 H 8.222544 3.061683 4.264273 4.697652 0.000000 36 H 9.960118 2.503628 4.746092 4.523804 1.777639 37 H 9.003522 2.488680 4.907941 4.832003 1.774801 38 H 8.734655 4.038609 2.564730 3.506023 3.447965 39 H 10.467099 4.296947 4.513387 4.671071 3.444022 40 H 13.940337 4.520145 6.127557 4.696906 6.459968 41 H 12.944503 5.781691 6.577700 6.218658 5.487893 42 H 11.991175 4.678798 3.637621 2.535338 6.706578 43 H 6.619907 5.167466 4.629950 5.200455 5.930458 44 H 11.464975 6.865114 4.777783 5.186223 7.124153 45 H 4.587562 6.826812 5.993564 7.001205 6.635705 46 H 4.601497 5.589833 4.455438 5.929157 3.817613 47 H 2.673791 8.951770 7.780615 9.068263 8.134870 48 H 2.673132 8.066135 6.689291 8.290390 6.069885 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799588 0.000000 39 H 3.088053 4.628129 2.393978 0.000000 40 H 4.983735 6.205695 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207347 6.992180 4.582392 5.347780 4.209563 43 H 6.843344 5.656725 6.599105 8.271672 9.361425 44 H 7.147120 8.296639 3.769570 4.603992 6.602426 45 H 7.950019 6.661752 7.479964 9.249001 11.194646 46 H 5.529039 4.944576 4.338262 5.922151 9.465319 47 H 9.687211 8.461155 8.854965 10.690884 13.299185 48 H 7.836160 7.198819 6.441510 8.002402 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.430329 7.506900 0.000000 44 H 5.508100 4.168238 9.338732 0.000000 45 H 11.601067 9.305337 2.268886 10.390925 0.000000 46 H 8.400470 8.012753 4.772824 7.647713 4.294946 47 H 13.148234 11.264300 4.704693 11.663032 2.461865 48 H 10.447011 10.245283 6.322073 9.321120 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867372308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3261 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000579 -0.000003157 -0.000001970 2 9 0.000000397 -0.000002421 -0.000000328 3 9 -0.000000198 0.000001266 0.000000238 4 8 -0.000000288 0.000001415 0.000000628 5 7 -0.000000055 -0.000001147 0.000002980 6 7 0.000000080 -0.000000249 -0.000001457 7 7 -0.000000205 0.000000208 0.000003805 8 7 -0.000000108 -0.000001233 0.000005065 9 7 -0.000000375 0.000002753 -0.000000597 10 6 0.000000044 -0.000000014 0.000000226 11 6 0.000000177 -0.000000439 -0.000001579 12 6 0.000000121 -0.000001408 0.000001380 13 6 -0.000000056 0.000000379 0.000000152 14 6 0.000000026 0.000001033 -0.000002819 15 6 0.000000299 -0.000001060 -0.000001616 16 6 0.000000098 -0.000000891 -0.000000028 17 6 -0.000000333 0.000001935 0.000000459 18 6 0.000000197 -0.000001118 -0.000001664 19 6 0.000000105 -0.000000617 -0.000000068 20 6 -0.000000413 0.000002245 0.000000503 21 6 0.000000110 -0.000002030 0.000003748 22 6 0.000000561 -0.000002764 -0.000001693 23 6 -0.000000153 0.000000976 0.000000202 24 6 0.000000153 -0.000000291 -0.000001365 25 6 -0.000000416 0.000000124 0.000005147 26 6 0.000000325 -0.000001137 -0.000001671 27 6 -0.000000172 0.000001334 -0.000000832 28 6 0.000000157 -0.000000335 -0.000001531 29 6 -0.000000228 0.000002117 -0.000000578 30 6 -0.000000094 0.000001294 -0.000000991 31 6 -0.000000390 0.000002077 -0.000000697 32 1 0.000000368 -0.000001441 -0.000002029 33 1 0.000000109 -0.000001418 0.000001574 34 1 0.000000349 -0.000002583 0.000000925 35 1 -0.000000172 0.000001998 -0.000002385 36 1 -0.000000052 0.000001488 -0.000002788 37 1 0.000000144 0.000000675 -0.000004044 38 1 -0.000000338 0.000001546 0.000001828 39 1 -0.000000484 0.000002903 0.000000671 40 1 0.000000271 -0.000001612 -0.000000271 41 1 -0.000000587 0.000003475 0.000000699 42 1 0.000000286 -0.000003128 0.000003229 43 1 0.000000730 -0.000003727 -0.000001853 44 1 -0.000000525 0.000001029 0.000006033 45 1 0.000000496 -0.000002385 -0.000002126 46 1 -0.000000273 0.000001951 -0.000000553 47 1 0.000000256 -0.000000985 -0.000001762 48 1 -0.000000524 0.000003371 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006033 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000016 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 75 83 DE= -8.23D-11 DEPred=-3.41D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00174 0.00227 0.00348 0.00488 0.00545 Eigenvalues --- 0.00718 0.00943 0.01274 0.01492 0.01514 Eigenvalues --- 0.01632 0.01834 0.01950 0.02096 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02201 Eigenvalues --- 0.02204 0.02208 0.02216 0.02238 0.02258 Eigenvalues --- 0.02273 0.02277 0.02285 0.02330 0.02492 Eigenvalues --- 0.02509 0.02625 0.02706 0.02853 0.04075 Eigenvalues --- 0.04883 0.05169 0.05320 0.05641 0.05677 Eigenvalues --- 0.05725 0.05847 0.06781 0.06960 0.07122 Eigenvalues --- 0.07803 0.08434 0.08740 0.09251 0.12384 Eigenvalues --- 0.14740 0.14984 0.15448 0.15942 0.15991 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16030 0.16061 0.16092 0.16272 0.17242 Eigenvalues --- 0.17634 0.19536 0.20599 0.21406 0.22071 Eigenvalues --- 0.22546 0.22740 0.23338 0.23910 0.24136 Eigenvalues --- 0.24324 0.24491 0.24890 0.24962 0.25025 Eigenvalues --- 0.25338 0.25795 0.25989 0.27009 0.27872 Eigenvalues --- 0.28249 0.29059 0.29654 0.30793 0.31685 Eigenvalues --- 0.32612 0.33897 0.33931 0.34086 0.34569 Eigenvalues --- 0.34574 0.34622 0.34878 0.34999 0.35297 Eigenvalues --- 0.35475 0.35518 0.35536 0.35597 0.35635 Eigenvalues --- 0.35725 0.35731 0.35947 0.36108 0.36364 Eigenvalues --- 0.37217 0.40328 0.40984 0.42226 0.42693 Eigenvalues --- 0.43122 0.43468 0.44314 0.45911 0.46313 Eigenvalues --- 0.46720 0.46930 0.47330 0.47509 0.47650 Eigenvalues --- 0.48046 0.49072 0.49936 0.51043 0.52578 Eigenvalues --- 0.52957 0.53398 0.54894 0.56620 0.60941 Eigenvalues --- 0.63573 0.66175 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.81768192D-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= 1.73806479D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 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0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 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-0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.403715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554385 2.612621 2 9 0 -3.554111 -0.918775 1.742597 3 9 0 -6.940535 -0.985281 -1.485675 4 8 0 -0.784111 0.303331 -1.225310 5 7 0 -2.199485 2.004265 0.782267 6 7 0 1.568154 -1.038736 0.239117 7 7 0 -1.991296 2.741575 -0.328044 8 7 0 -3.824383 3.467271 0.764441 9 7 0 8.693705 0.786753 -1.728519 10 6 0 -1.506140 -0.181077 -0.119013 11 6 0 -0.868127 -1.540053 0.288633 12 6 0 -1.384173 0.833180 1.043671 13 6 0 -2.976523 -0.397994 -0.489641 14 6 0 -0.782415 -2.491858 -0.907154 15 6 0 0.497506 -1.352343 0.898679 16 6 0 -3.934371 -0.761378 0.455041 17 6 0 -3.421649 -0.240889 -1.802849 18 6 0 2.667403 -0.934163 1.067758 19 6 0 -5.270290 -0.964699 0.156671 20 6 0 -4.753931 -0.436082 -2.156037 21 6 0 -3.301396 2.439504 1.411883 22 6 0 2.413736 -1.176012 2.390432 23 6 0 -5.653372 -0.794676 -1.165189 24 6 0 3.972003 -0.574265 0.481007 25 6 0 -2.989413 3.607826 -0.293988 26 6 0 5.156441 -0.667245 1.223922 27 6 0 4.031453 -0.129864 -0.846055 28 6 0 6.373270 -0.316056 0.661472 29 6 0 5.243964 0.222322 -1.419650 30 6 0 6.418307 0.131016 -0.664603 31 6 0 7.678725 0.494254 -1.254025 32 1 0 -1.521189 -1.971805 1.054347 33 1 0 -0.339218 1.142135 1.125837 34 1 0 -1.713633 0.407236 1.991267 35 1 0 -0.121851 -2.072994 -1.666961 36 1 0 -1.771667 -2.649982 -1.342628 37 1 0 -0.383960 -3.456936 -0.587183 38 1 0 -1.023636 1.239246 -1.343977 39 1 0 -2.696354 0.033159 -2.559911 40 1 0 -5.980226 -1.242364 0.925470 41 1 0 -5.096619 -0.315120 -3.176450 42 1 0 -3.668977 1.986786 2.322311 43 1 0 3.092686 -1.145343 3.229624 44 1 0 -3.111399 4.364572 -1.055476 45 1 0 5.134138 -1.028008 2.246479 46 1 0 3.114010 -0.062553 -1.418701 47 1 0 7.288000 -0.391159 1.238471 48 1 0 5.287314 0.568480 -2.446199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974391 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339704 8.681909 3.078772 4.873394 7 N 5.886105 4.486436 6.302740 2.864859 1.348984 8 N 7.043133 4.501915 5.882061 4.817975 2.186549 9 N 9.345893 12.843928 15.736218 9.503468 11.244909 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953738 4.144643 6.366074 2.813238 5.007729 15 C 1.744948 4.161223 7.819484 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324638 5.692316 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595011 21 C 5.818006 3.383974 5.776532 4.225488 1.341662 22 C 1.715563 6.008416 10.127338 5.048591 5.829422 23 C 7.477919 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638893 11.095957 5.128577 6.695284 25 C 7.008510 4.995666 6.174797 4.080491 2.086557 26 C 4.699586 8.729606 12.400802 6.498532 7.838474 27 C 4.972454 8.053837 11.023854 4.849860 6.784580 28 C 6.074763 10.004249 13.502426 7.427764 8.882038 29 C 6.290038 9.418495 12.244374 6.031751 7.964213 30 C 6.756563 10.312410 13.430523 7.226265 8.936936 31 C 8.190394 11.711234 14.695763 8.465037 10.198315 32 H 2.790084 2.390676 6.065826 3.303992 4.042678 33 H 3.267963 3.868240 7.411024 2.535629 2.078918 34 H 3.213931 2.281995 6.430298 3.349802 2.061125 35 H 4.399211 4.973702 6.907274 2.506105 5.190310 36 H 4.819707 3.961414 5.432208 3.116262 5.134222 37 H 3.893098 4.681879 7.064350 3.834962 5.915762 38 H 5.159790 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950561 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674314 2.965054 5.834126 4.872586 2.128720 43 H 2.451872 6.814873 11.087163 6.080678 6.626964 44 H 7.964915 5.994911 6.593048 4.683887 3.127289 45 H 4.425597 8.703534 12.638375 6.989381 8.069735 46 H 4.903155 7.429048 10.097019 3.920028 6.111401 47 H 6.776310 10.866642 14.499143 8.468264 9.795843 48 H 7.116034 9.895895 12.363538 6.198634 8.278685 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952256 13.042337 0.000000 10 C 3.211716 2.970011 4.411937 10.371309 0.000000 11 C 2.487817 4.469244 5.834307 10.045475 1.555651 12 C 3.587145 2.427380 3.601532 10.452312 1.547717 13 C 4.647119 3.294493 4.151128 11.795451 1.531810 14 C 2.991768 5.402368 6.896304 10.060855 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081598 4.241379 12.908639 2.561756 17 C 5.450166 3.621609 4.528092 12.159086 2.551089 18 C 1.380554 6.096129 7.849071 6.862728 4.403865 19 C 6.839342 4.972244 4.701317 14.199109 3.854723 20 C 6.787393 4.590339 4.962803 13.509886 3.842218 21 C 6.098037 2.198853 1.322498 12.509043 3.526192 22 C 2.315602 6.491680 7.944687 7.762487 4.759479 23 C 7.360847 5.159136 5.023233 14.444961 4.320940 24 C 2.460230 6.870975 8.786238 5.387843 5.524914 25 C 6.530403 1.322040 1.355434 12.104197 4.072653 26 C 3.739472 8.069623 9.897503 4.831486 6.813943 27 C 2.841036 6.692309 8.789041 4.832756 5.585351 28 C 4.877478 8.960704 10.877330 3.508941 7.919121 29 C 4.225323 7.738684 9.875974 3.509230 6.886094 30 C 5.070406 8.811908 10.866714 2.596025 7.949336 31 C 6.474458 9.970817 12.051329 1.157967 9.279335 32 H 3.328552 4.934365 5.913738 10.940661 2.140959 33 H 3.029940 2.720540 4.205144 9.479839 2.159224 34 H 3.991364 3.302339 3.914612 11.058641 2.200556 35 H 2.749352 5.335503 7.093306 9.268008 2.809225 36 H 4.031431 5.490584 6.787796 11.021982 2.768254 37 H 3.215775 6.408761 7.849079 10.085413 3.494241 38 H 3.796414 2.055597 4.153758 9.735468 1.936663 39 H 5.212441 3.579645 4.910895 11.445198 2.724058 40 H 7.582254 5.775347 5.182109 15.049426 4.715371 41 H 7.523890 5.205750 5.608537 13.909841 4.717778 42 H 6.396954 3.226252 2.154750 13.064656 3.916319 43 H 3.358377 7.322022 8.671746 7.725775 5.769955 44 H 7.264291 2.101882 2.150719 12.353715 4.910881 45 H 4.092171 8.462254 10.132081 5.635999 7.099728 46 H 2.467988 5.925945 8.084990 5.652460 4.800940 47 H 5.842491 9.918333 11.772733 3.488053 8.900775 48 H 4.860680 7.885879 10.086338 3.488010 7.220017 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670710 4.420333 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797850 2.528162 3.431142 6.003459 5.391951 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010617 6.515593 6.179348 26 C 6.158894 6.712928 8.315882 6.568159 4.720257 27 C 5.223220 5.816143 7.022154 5.362469 4.126419 28 C 7.353571 7.851416 9.420743 7.641893 5.971161 29 C 6.586490 7.097415 8.296150 6.629229 5.512086 30 C 7.536130 8.018100 9.411338 7.667379 6.300801 31 C 8.920026 9.355768 10.719827 8.979314 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732508 3.917609 2.133169 3.573580 4.907362 40 H 5.160207 5.044359 3.426037 5.651281 6.478720 41 H 5.602447 5.736748 3.423540 5.338563 6.998339 42 H 4.941579 2.861129 3.751499 6.230564 5.525947 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334235 6.884704 8.582895 6.862496 4.839434 46 H 4.577708 5.205695 6.170110 4.620101 3.725574 47 H 8.291234 8.760339 10.408979 8.610937 6.866597 48 H 7.057950 7.533790 8.547115 6.969644 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400272 4.187299 6.864883 4.128038 4.807172 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116744 25 C 4.532542 4.156452 7.381300 5.129666 4.788940 26 C 9.123755 9.106413 2.508176 10.485429 10.473444 27 C 8.096049 7.515085 2.483991 9.392807 8.887789 28 C 10.319321 10.100443 3.778965 11.672534 11.478997 29 C 9.419340 8.686440 3.763419 10.697820 10.046575 30 C 10.451216 9.912550 4.266727 11.768534 11.285605 31 C 11.805147 11.138219 5.704769 13.107082 12.500003 32 H 2.765456 3.843357 4.315227 3.984450 4.807872 33 H 4.122918 4.471167 3.654334 5.449174 5.722862 34 H 2.942333 4.211022 4.673938 4.230574 5.211020 35 H 4.556154 3.776736 4.068852 5.573184 4.937088 36 H 3.387585 2.956006 5.334730 4.162745 3.802221 37 H 4.577956 4.587849 4.291157 5.535412 5.539269 38 H 3.963754 2.855141 4.915683 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400267 1.083194 42 H 3.333097 4.694747 7.089116 3.995680 5.206055 43 H 7.564738 8.281327 2.213398 8.911511 9.543469 44 H 5.406876 4.676012 8.122763 5.876329 5.191861 45 H 9.247605 9.498321 2.735502 10.612419 10.840038 46 H 7.326591 6.549367 2.672384 8.578587 7.911238 47 H 11.255773 11.134127 4.655525 12.617840 12.511307 48 H 9.758339 8.770120 4.633547 10.981283 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757417 8.824177 0.000000 24 C 7.927904 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218975 8.157930 0.000000 26 C 9.012338 3.023577 11.071412 1.401236 9.323907 27 C 8.091391 3.766468 9.712860 1.400757 7.972933 28 C 10.087388 4.405307 12.173984 2.421843 10.196548 29 C 9.271281 4.947954 10.947647 2.421763 8.973141 30 C 10.203604 5.203667 12.117464 2.791818 10.036472 31 C 11.465344 6.617549 13.394552 4.229876 11.154603 32 H 4.770389 4.231081 4.836001 5.697104 5.925029 33 H 3.246458 3.814677 6.102480 4.684918 3.888325 34 H 2.643254 4.438601 5.189350 5.964116 4.134463 35 H 6.320714 4.867876 5.699438 4.859999 6.509968 36 H 5.985840 5.798787 4.305958 6.373695 6.460861 37 H 6.875733 4.679307 5.931983 5.331532 7.535596 38 H 3.771416 5.620926 5.059967 5.619234 3.252220 39 H 4.683132 7.216717 3.372613 7.354123 4.242469 40 H 4.579179 8.521099 2.162894 9.984526 5.827211 41 H 5.644783 9.388118 2.141289 9.781823 5.304565 42 H 1.081180 6.856189 4.882316 8.266436 3.151920 43 H 7.552456 1.079887 9.794431 2.941806 8.485304 44 H 3.135258 8.549823 5.752522 8.770831 1.080467 45 H 9.158517 2.728225 11.316549 2.161789 9.692111 46 H 7.445128 4.029846 8.801549 2.146367 7.210301 47 H 10.962574 5.069660 13.168884 3.406335 11.133981 48 H 9.599556 5.890135 11.099450 3.406530 9.076004 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151106 8.075787 7.530083 8.391201 33 H 5.786688 4.960757 6.884726 6.204634 7.063440 34 H 6.995802 6.429999 8.227363 7.750917 8.559112 35 H 6.180105 4.658280 7.120044 5.841370 6.973955 36 H 7.649648 6.346163 8.706528 7.581237 8.675791 37 H 6.462083 5.534645 7.555423 6.775210 7.690919 38 H 6.958604 5.260828 7.820167 6.350013 7.554617 39 H 8.744962 6.944585 9.631061 8.024003 9.310146 40 H 11.155501 10.227887 12.390989 11.559729 12.575298 41 H 11.162998 9.422673 12.094958 10.502517 11.794149 42 H 9.281075 8.591587 10.435909 9.826298 10.682642 43 H 2.917277 4.303910 4.247982 5.302288 5.277675 44 H 9.943442 8.441810 10.715183 9.332896 10.435089 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388737 3.331484 0.000000 34 H 9.937599 2.564115 1.782712 0.000000 35 H 8.222545 3.061683 4.264272 4.697653 0.000000 36 H 9.960119 2.503629 4.746092 4.523805 1.777639 37 H 9.003525 2.488680 4.907942 4.832003 1.774801 38 H 8.734654 4.038609 2.564730 3.506022 3.447965 39 H 10.467101 4.296947 4.513386 4.671071 3.444024 40 H 13.940336 4.520144 6.127557 4.696905 6.459969 41 H 12.944505 5.781691 6.577699 6.218657 5.487896 42 H 11.991171 4.678799 3.637620 2.535338 6.706579 43 H 6.619905 5.167466 4.629950 5.200455 5.930458 44 H 11.464971 6.865114 4.777783 5.186223 7.124154 45 H 4.587563 6.826808 5.993579 7.001216 6.635693 46 H 4.601497 5.589837 4.455416 5.929142 3.817630 47 H 2.673790 8.951768 7.780626 9.068271 8.134863 48 H 2.673132 8.066138 6.689274 8.290378 6.069897 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088053 4.628129 2.393978 0.000000 40 H 4.983736 6.205694 5.989705 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207349 6.992181 4.582392 5.347780 4.209566 43 H 6.843344 5.656726 6.599106 8.271673 9.361424 44 H 7.147119 8.296638 3.769569 4.603991 6.602428 45 H 7.950008 6.661737 7.479973 9.249003 11.194646 46 H 5.529052 4.944598 4.338246 5.922149 9.465317 47 H 9.687204 8.461145 8.854973 10.690887 13.299186 48 H 7.836171 7.198837 6.441499 8.002402 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.430330 7.506899 0.000000 44 H 5.508098 4.168238 9.338732 0.000000 45 H 11.601067 9.305352 2.268892 10.390944 0.000000 46 H 8.400471 8.012732 4.772820 7.647686 4.294946 47 H 13.148236 11.264310 4.704694 11.663047 2.461865 48 H 10.447013 10.245264 6.322069 9.321095 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867619301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2293 2157. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000572 -0.000003155 -0.000001941 2 9 0.000000400 -0.000002423 -0.000000341 3 9 -0.000000181 0.000001270 0.000000242 4 8 -0.000000270 0.000001406 0.000000637 5 7 0.000000041 -0.000001154 0.000002918 6 7 0.000000066 -0.000000199 -0.000001389 7 7 -0.000000317 0.000000223 0.000003882 8 7 -0.000000141 -0.000001199 0.000005056 9 7 -0.000000341 0.000002772 -0.000000612 10 6 0.000000033 0.000000033 0.000000188 11 6 0.000000235 -0.000000471 -0.000001561 12 6 0.000000130 -0.000001390 0.000001390 13 6 -0.000000007 0.000000367 0.000000199 14 6 0.000000019 0.000001038 -0.000002785 15 6 0.000000303 -0.000001078 -0.000001682 16 6 0.000000096 -0.000000903 0.000000022 17 6 -0.000000403 0.000001929 0.000000378 18 6 0.000000282 -0.000001111 -0.000001624 19 6 0.000000087 -0.000000617 -0.000000074 20 6 -0.000000384 0.000002249 0.000000521 21 6 0.000000070 -0.000002016 0.000003732 22 6 0.000000556 -0.000002767 -0.000001797 23 6 -0.000000164 0.000000982 0.000000162 24 6 0.000000092 -0.000000305 -0.000001348 25 6 -0.000000304 0.000000096 0.000005096 26 6 0.000000320 -0.000001111 -0.000001667 27 6 -0.000000133 0.000001311 -0.000000839 28 6 0.000000170 -0.000000275 -0.000001601 29 6 -0.000000192 0.000002084 -0.000000573 30 6 -0.000000070 0.000001299 -0.000000993 31 6 -0.000000502 0.000002030 -0.000000643 32 1 0.000000339 -0.000001430 -0.000002026 33 1 0.000000114 -0.000001431 0.000001574 34 1 0.000000340 -0.000002599 0.000000945 35 1 -0.000000164 0.000002006 -0.000002406 36 1 -0.000000071 0.000001480 -0.000002798 37 1 0.000000146 0.000000673 -0.000004046 38 1 -0.000000359 0.000001547 0.000001826 39 1 -0.000000487 0.000002902 0.000000668 40 1 0.000000267 -0.000001611 -0.000000266 41 1 -0.000000574 0.000003473 0.000000721 42 1 0.000000281 -0.000003160 0.000003269 43 1 0.000000719 -0.000003740 -0.000001850 44 1 -0.000000538 0.000001030 0.000006047 45 1 0.000000494 -0.000002362 -0.000002110 46 1 -0.000000275 0.000001927 -0.000000562 47 1 0.000000234 -0.000000965 -0.000001749 48 1 -0.000000527 0.000003344 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000035 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 75 84 DE= 3.82D-11 DEPred=-1.40D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00189 0.00220 0.00352 0.00479 0.00566 Eigenvalues --- 0.00702 0.00942 0.01291 0.01496 0.01515 Eigenvalues --- 0.01636 0.01832 0.01951 0.02096 0.02105 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02200 Eigenvalues --- 0.02204 0.02208 0.02215 0.02238 0.02261 Eigenvalues --- 0.02273 0.02276 0.02284 0.02328 0.02495 Eigenvalues --- 0.02510 0.02619 0.02729 0.02862 0.04069 Eigenvalues --- 0.04880 0.05177 0.05322 0.05640 0.05682 Eigenvalues --- 0.05725 0.05852 0.06876 0.07021 0.07183 Eigenvalues --- 0.07812 0.08426 0.08726 0.09249 0.12391 Eigenvalues --- 0.14710 0.14841 0.15458 0.15945 0.15991 Eigenvalues --- 0.15998 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16028 0.16062 0.16094 0.16280 0.17235 Eigenvalues --- 0.17621 0.19318 0.20631 0.21410 0.22065 Eigenvalues --- 0.22548 0.22745 0.23341 0.23905 0.24131 Eigenvalues --- 0.24324 0.24532 0.24884 0.24963 0.25034 Eigenvalues --- 0.25328 0.25782 0.25982 0.27031 0.27874 Eigenvalues --- 0.28195 0.29025 0.29654 0.30812 0.31650 Eigenvalues --- 0.32603 0.33904 0.33935 0.34104 0.34569 Eigenvalues --- 0.34572 0.34625 0.34866 0.35009 0.35281 Eigenvalues --- 0.35474 0.35519 0.35532 0.35598 0.35637 Eigenvalues --- 0.35724 0.35731 0.35951 0.36112 0.36363 Eigenvalues --- 0.37238 0.40352 0.40876 0.42241 0.42695 Eigenvalues --- 0.43060 0.43459 0.44329 0.45932 0.46265 Eigenvalues --- 0.46721 0.46939 0.47332 0.47515 0.47649 Eigenvalues --- 0.48053 0.49017 0.49940 0.51061 0.52580 Eigenvalues --- 0.52961 0.53468 0.54926 0.56624 0.60923 Eigenvalues --- 0.63622 0.66238 1.30044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.71161472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88969016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 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3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.870736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554368 2.612622 2 9 0 -3.554120 -0.918795 1.742586 3 9 0 -6.940524 -0.985277 -1.485707 4 8 0 -0.784106 0.303354 -1.225290 5 7 0 -2.199500 2.004261 0.782296 6 7 0 1.568158 -1.038734 0.239115 7 7 0 -1.991305 2.741587 -0.328002 8 7 0 -3.824411 3.467253 0.764469 9 7 0 8.693712 0.786711 -1.728544 10 6 0 -1.506140 -0.181069 -0.119003 11 6 0 -0.868124 -1.540046 0.288632 12 6 0 -1.384184 0.833176 1.043692 13 6 0 -2.976520 -0.397987 -0.489642 14 6 0 -0.782410 -2.491841 -0.907162 15 6 0 0.497509 -1.352336 0.898678 16 6 0 -3.934372 -0.761385 0.455030 17 6 0 -3.421638 -0.240869 -1.802852 18 6 0 2.667407 -0.934157 1.067756 19 6 0 -5.270289 -0.964707 0.156649 20 6 0 -4.753918 -0.436062 -2.156050 21 6 0 -3.301424 2.439482 1.411904 22 6 0 2.413738 -1.175996 2.390431 23 6 0 -5.653364 -0.794671 -1.165211 24 6 0 3.972007 -0.574266 0.481002 25 6 0 -2.989429 3.607829 -0.293948 26 6 0 5.156438 -0.667178 1.223938 27 6 0 4.031466 -0.129943 -0.846086 28 6 0 6.373267 -0.315999 0.661483 29 6 0 5.243978 0.222232 -1.419686 30 6 0 6.418313 0.130994 -0.664619 31 6 0 7.678731 0.494220 -1.254045 32 1 0 -1.521185 -1.971806 1.054343 33 1 0 -0.339232 1.142136 1.125868 34 1 0 -1.713648 0.407220 1.991282 35 1 0 -0.121853 -2.072966 -1.666970 36 1 0 -1.771662 -2.649971 -1.342633 37 1 0 -0.383945 -3.456918 -0.587201 38 1 0 -1.023634 1.239269 -1.343949 39 1 0 -2.696341 0.033190 -2.559907 40 1 0 -5.980229 -1.242384 0.925440 41 1 0 -5.096600 -0.315090 -3.176463 42 1 0 -3.669012 1.986748 2.322321 43 1 0 3.092686 -1.145327 3.229625 44 1 0 -3.111412 4.364584 -1.055427 45 1 0 5.134129 -1.027875 2.246518 46 1 0 3.114030 -0.062684 -1.418747 47 1 0 7.287990 -0.391047 1.238499 48 1 0 5.287335 0.568327 -2.446256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442014 0.000000 3 F 8.737558 4.679105 0.000000 4 O 4.533242 4.239684 6.295226 0.000000 5 N 4.974375 3.361757 6.046361 2.987780 0.000000 6 N 2.561299 5.339713 8.681908 3.078770 4.873409 7 N 5.886085 4.486438 6.302743 2.864862 1.348984 8 N 7.043120 4.501909 5.882046 4.817972 2.186550 9 N 9.345895 12.843944 15.736209 9.503470 11.244947 10 C 3.802836 2.864258 5.661021 1.407078 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569179 2.875148 6.370051 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827081 14 C 3.953745 4.144637 6.366068 2.813241 5.007729 15 C 1.744949 4.161230 7.819485 2.982463 4.307452 16 C 5.222688 1.351729 3.585183 3.725765 3.281110 17 C 6.218359 3.612100 3.610717 2.754330 3.635549 18 C 2.535283 6.258037 9.941585 4.324631 5.692325 19 C 6.533489 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107542 2.352072 4.143966 4.595009 21 C 5.817995 3.383967 5.776519 4.225485 1.341662 22 C 1.715563 6.008426 10.127341 5.048576 5.829417 23 C 7.477923 3.588525 1.340086 4.991888 4.853451 24 C 3.981458 7.638906 11.095955 5.128573 6.695303 25 C 7.008492 4.995665 6.174792 4.080490 2.086557 26 C 4.699586 8.729612 12.400801 6.498516 7.838460 27 C 4.972456 8.053858 11.023851 4.849874 6.784644 28 C 6.074764 10.004257 13.502422 7.427752 8.882035 29 C 6.290040 9.418516 12.244367 6.031763 7.964278 30 C 6.756565 10.312425 13.430517 7.226265 8.936968 31 C 8.190396 11.711250 14.695755 8.465038 10.198351 32 H 2.790087 2.390677 6.065833 3.303992 4.042676 33 H 3.267941 3.868241 7.411023 2.535628 2.078918 34 H 3.213921 2.281996 6.430298 3.349802 2.061125 35 H 4.399220 4.973695 6.907257 2.506104 5.190309 36 H 4.819711 3.961402 5.432201 3.116275 5.134223 37 H 3.893110 4.681879 7.064351 3.834962 5.915762 38 H 5.159773 4.537323 6.322839 0.973340 2.547311 39 H 6.417850 4.489266 4.494916 2.347516 3.911815 40 H 6.950570 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426266 42 H 5.674308 2.965042 5.834107 4.872581 2.128720 43 H 2.451871 6.814883 11.087167 6.080663 6.626957 44 H 7.964896 5.994912 6.593045 4.683887 3.127289 45 H 4.425598 8.703535 12.638377 6.989358 8.069691 46 H 4.903158 7.429076 10.097015 3.920060 6.111502 47 H 6.776311 10.866646 14.499139 8.468246 9.795821 48 H 7.116037 9.895921 12.363530 6.198658 8.278777 6 7 8 9 10 6 N 0.000000 7 N 5.223239 0.000000 8 N 7.046965 2.253966 0.000000 9 N 7.614294 10.952290 13.042386 0.000000 10 C 3.211720 2.970013 4.411933 10.371317 0.000000 11 C 2.487817 4.469245 5.834304 10.045472 1.555652 12 C 3.587160 2.427380 3.601532 10.452342 1.547717 13 C 4.647121 3.294496 4.151120 11.795453 1.531810 14 C 2.991762 5.402372 6.896298 10.060838 2.546498 15 C 1.296016 4.945618 6.474986 8.868798 2.534197 16 C 5.513744 4.081601 4.241371 12.908645 2.561756 17 C 5.450163 3.621612 4.528082 12.159078 2.551089 18 C 1.380555 6.096132 7.849082 6.862729 4.403866 19 C 6.839345 4.972247 4.701306 14.199111 3.854723 20 C 6.787390 4.590342 4.962790 13.509874 3.842218 21 C 6.098053 2.198852 1.322498 12.509091 3.526188 22 C 2.315601 6.491667 7.944685 7.762491 4.759474 23 C 7.360847 5.159139 5.023219 14.444955 4.320940 24 C 2.460230 6.870987 8.786260 5.387843 5.524917 25 C 6.530414 1.322039 1.355434 12.104238 4.072652 26 C 3.739477 8.069599 9.897489 4.831486 6.813938 27 C 2.841030 6.692374 8.789113 4.832756 5.585369 28 C 4.877481 8.960690 10.877327 3.508941 7.919118 29 C 4.225318 7.738749 9.876051 3.509230 6.886111 30 C 5.070405 8.811934 10.866753 2.596025 7.949342 31 C 6.474457 9.970848 12.051374 1.157967 9.279343 32 H 3.328551 4.934365 5.913733 10.940658 2.140959 33 H 3.029960 2.720538 4.205146 9.479877 2.159224 34 H 3.991381 3.302339 3.914613 11.058674 2.200557 35 H 2.749351 5.335504 7.093297 9.267995 2.809222 36 H 4.031428 5.490593 6.787790 11.021968 2.768258 37 H 3.215761 6.408764 7.849074 10.085381 3.494241 38 H 3.796416 2.055600 4.153756 9.735479 1.936663 39 H 5.212436 3.579649 4.910886 11.445185 2.724058 40 H 7.582259 5.775349 5.182098 15.049432 4.715371 41 H 7.523884 5.205753 5.608523 13.909823 4.717778 42 H 6.396971 3.226252 2.154750 13.064707 3.916313 43 H 3.358377 7.322006 8.671743 7.725782 5.769949 44 H 7.264301 2.101882 2.150719 12.353754 4.910880 45 H 4.092180 8.462199 10.132033 5.635998 7.099715 46 H 2.467975 5.926053 8.085100 5.652460 4.800971 47 H 5.842496 9.918298 11.772708 3.488053 8.900766 48 H 4.860673 7.885978 10.086448 3.488010 7.220042 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061481 0.000000 15 C 1.507429 2.887605 3.860969 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845115 4.493063 17 C 3.547197 3.661640 1.395470 3.582550 4.888081 18 C 3.670710 4.420343 5.879360 4.269417 2.216285 19 C 4.441565 4.372761 2.449540 4.858487 5.828238 20 C 4.721720 4.817097 2.436700 4.643148 6.143972 21 C 4.797847 2.528162 3.431133 6.003453 5.391955 22 C 3.914168 4.502743 6.160762 4.777126 2.434822 23 C 5.056458 5.074942 2.789130 5.164607 6.511824 24 C 4.939292 5.566534 7.018208 5.311175 3.584967 25 C 5.598210 3.473441 4.010614 6.515592 6.179347 26 C 6.158899 6.712920 8.315877 6.568173 4.720261 27 C 5.223213 5.816196 7.022162 5.362434 4.126415 28 C 7.353574 7.851416 9.420739 7.641901 5.971164 29 C 6.586483 7.097466 8.296158 6.629195 5.512082 30 C 7.536128 8.018127 9.411340 7.667366 6.300801 31 C 8.920024 9.355797 10.719828 8.979299 7.721007 32 H 1.095088 2.808346 2.641741 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187530 2.640860 34 H 2.721356 1.089914 2.897963 4.203896 3.029693 35 H 2.159931 4.169752 3.512944 1.090458 2.735957 36 H 2.170102 4.239930 2.692713 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722877 38 H 3.227088 2.448620 2.687790 3.764327 3.749623 39 H 3.732509 3.917609 2.133169 3.573581 4.907358 40 H 5.160208 5.044359 3.426038 5.651274 6.478726 41 H 5.602447 5.736747 3.423540 5.338559 6.998336 42 H 4.941573 2.861129 3.751486 6.230554 5.525952 43 H 4.949066 5.360517 7.157284 5.826017 3.494440 44 H 6.457824 4.456508 4.797958 7.242707 7.037472 45 H 6.334246 6.884672 8.582887 6.862531 4.839442 46 H 4.577694 5.205776 6.170126 4.620039 3.725566 47 H 8.291239 8.760325 10.408971 8.610956 6.866600 48 H 7.057940 7.533860 8.547127 6.969594 6.149794 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632403 6.767386 0.000000 19 C 1.383851 2.789462 7.989873 0.000000 20 C 2.755944 1.392055 8.106607 2.427897 0.000000 21 C 3.400262 4.187288 6.864897 4.128026 4.807160 22 C 6.649525 7.246358 1.368322 8.004917 8.520169 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908636 7.745524 1.475054 9.256224 9.116738 25 C 4.532540 4.156449 7.381305 5.129663 4.788935 26 C 9.123756 9.106404 2.508176 10.485431 10.473437 27 C 8.096061 7.515083 2.483990 9.392815 8.887783 28 C 10.319323 10.100434 3.778965 11.672535 11.478987 29 C 9.419351 8.686437 3.763419 10.697826 10.046567 30 C 10.451222 9.912543 4.266728 11.768537 11.285595 31 C 11.805154 11.138211 5.704770 13.107085 12.499992 32 H 2.765460 3.843362 4.315228 3.984456 4.807878 33 H 4.122918 4.471166 3.654346 5.449174 5.722861 34 H 2.942334 4.211022 4.673953 4.230575 5.211020 35 H 4.556142 3.776722 4.068855 5.573170 4.937072 36 H 3.387575 2.956010 5.334729 4.162734 3.802221 37 H 4.577955 4.587850 4.291148 5.535412 5.539271 38 H 3.963754 2.855140 4.915677 5.014319 4.169084 39 H 3.354686 1.083650 6.547174 3.873072 2.148703 40 H 2.153642 3.872079 8.654297 1.082662 3.413147 41 H 3.838971 2.167444 8.869975 3.400266 1.083194 42 H 3.333081 4.694734 7.089134 3.995662 5.206039 43 H 7.564743 8.281322 2.213398 8.911518 9.543466 44 H 5.406876 4.676011 8.122765 5.876328 5.191859 45 H 9.247603 9.498312 2.735504 10.612420 10.840033 46 H 7.326608 6.549370 2.672384 8.578597 7.911234 47 H 11.255772 11.134115 4.655525 12.617840 12.511296 48 H 9.758354 8.770118 4.633547 10.981290 10.095532 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757404 8.824179 0.000000 24 C 7.927929 2.536967 9.767618 0.000000 25 C 2.091005 7.699681 5.218971 8.157945 0.000000 26 C 9.012330 3.023575 11.071409 1.401236 9.323884 27 C 8.091461 3.766472 9.712860 1.400757 7.973002 28 C 10.087391 4.405307 12.173980 2.421843 10.196536 29 C 9.271354 4.947959 10.947644 2.421763 8.973213 30 C 10.203644 5.203670 12.117460 2.791819 10.036503 31 C 11.465388 6.617552 13.394547 4.229877 11.154640 32 H 4.770384 4.231082 4.836008 5.697104 5.925028 33 H 3.246460 3.814669 6.102480 4.684941 3.888324 34 H 2.643255 4.438604 5.189350 5.964138 4.134464 35 H 6.320706 4.867882 5.699422 4.859997 6.509963 36 H 5.985832 5.798789 4.305952 6.373691 6.460864 37 H 6.875728 4.679309 5.931984 5.331516 7.535595 38 H 3.771414 5.620910 5.059967 5.619234 3.252219 39 H 4.683124 7.216709 3.372613 7.354114 4.242466 40 H 4.579168 8.521108 2.162894 9.984533 5.827208 41 H 5.644771 9.388112 2.141289 9.781813 5.304560 42 H 1.081180 6.856197 4.882297 8.266464 3.151920 43 H 7.552457 1.079888 9.794433 2.941809 8.485292 44 H 3.135258 8.549810 5.752520 8.770843 1.080467 45 H 9.158477 2.728219 11.316549 2.161790 9.692054 46 H 7.445231 4.029852 8.801550 2.146366 7.210413 47 H 10.962557 5.069658 13.168879 3.406335 11.133946 48 H 9.599655 5.890141 11.099447 3.406530 9.076113 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805987 6.151099 8.075791 7.530076 8.391199 33 H 5.786676 4.960825 6.884726 6.204700 7.063474 34 H 6.995801 6.430050 8.227370 7.750967 8.559142 35 H 6.180125 4.658245 7.120057 5.841338 6.973946 36 H 7.649662 6.346133 8.706537 7.581207 8.675781 37 H 6.462099 5.534586 7.555428 6.775153 7.690892 38 H 6.958583 5.260860 7.820151 6.350044 7.554624 39 H 8.744949 6.944579 9.631047 8.023995 9.310134 40 H 11.155506 10.227897 12.390994 11.559738 12.575305 41 H 11.162988 9.422661 12.094945 10.502502 11.794134 42 H 9.281074 8.591656 10.435919 9.826369 10.682685 43 H 2.917272 4.303920 4.247982 5.302299 5.277682 44 H 9.943414 8.441878 10.715166 9.332969 10.435118 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155134 31 32 33 34 35 31 C 0.000000 32 H 9.800428 0.000000 33 H 8.388773 3.331480 0.000000 34 H 9.937631 2.564110 1.782712 0.000000 35 H 8.222534 3.061684 4.264279 4.697653 0.000000 36 H 9.960107 2.503626 4.746096 4.523802 1.777639 37 H 9.003495 2.488683 4.907943 4.832003 1.774800 38 H 8.734663 4.038609 2.564729 3.506023 3.447964 39 H 10.467088 4.296953 4.513386 4.671072 3.444012 40 H 13.940342 4.520149 6.127557 4.696906 6.459956 41 H 12.944488 5.781698 6.577698 6.218657 5.487879 42 H 11.991218 4.678790 3.637624 2.535339 6.706569 43 H 6.619912 5.167467 4.629940 5.200456 5.930465 44 H 11.465006 6.865114 4.777782 5.186223 7.124149 45 H 4.587562 6.826821 5.993537 7.001192 6.635732 46 H 4.601497 5.589824 4.455521 5.929214 3.817562 47 H 2.673790 8.951775 7.780608 9.068264 8.134886 48 H 2.673132 8.066127 6.689363 8.290444 6.069846 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960523 4.799588 0.000000 39 H 3.088064 4.628131 2.393977 0.000000 40 H 4.983723 6.205694 5.989705 4.955669 0.000000 41 H 4.457557 6.227719 4.728974 2.502536 4.297242 42 H 6.207334 6.992173 4.582389 5.347769 4.209548 43 H 6.843346 5.656728 6.599089 8.271663 9.361435 44 H 7.147125 8.296639 3.769570 4.603989 6.602427 45 H 7.950041 6.661783 7.479936 9.248991 11.194651 46 H 5.528999 4.944504 4.338311 5.922148 9.465328 47 H 9.687223 8.461166 8.854946 10.690871 13.299189 48 H 7.836126 7.198757 6.441550 8.002397 11.899790 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.430325 7.506907 0.000000 44 H 5.508096 4.168238 9.338717 0.000000 45 H 11.601061 9.305321 2.268873 10.390881 0.000000 46 H 8.400460 8.012829 4.772833 7.647799 4.294946 47 H 13.148222 11.264302 4.704689 11.663006 2.461864 48 H 10.446997 10.245360 6.322082 9.321208 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866610183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000465 -0.000003128 -0.000002156 2 9 0.000000358 -0.000002417 -0.000000433 3 9 -0.000000267 0.000001241 0.000000242 4 8 -0.000000306 0.000001459 0.000000516 5 7 -0.000000066 -0.000001101 0.000002862 6 7 0.000000457 -0.000000165 -0.000001461 7 7 -0.000000059 0.000000026 0.000003677 8 7 -0.000000087 -0.000001119 0.000004889 9 7 -0.000000322 0.000002790 -0.000000624 10 6 0.000000128 -0.000000103 0.000000382 11 6 0.000000101 -0.000000418 -0.000001595 12 6 0.000000019 -0.000001248 0.000001396 13 6 -0.000000192 0.000000385 -0.000000142 14 6 -0.000000008 0.000000897 -0.000002889 15 6 0.000000203 -0.000001181 -0.000001244 16 6 0.000000046 -0.000000958 0.000000220 17 6 -0.000000263 0.000001930 0.000000519 18 6 -0.000000048 -0.000001111 -0.000001706 19 6 0.000000207 -0.000000600 -0.000000011 20 6 -0.000000533 0.000002218 0.000000530 21 6 0.000000292 -0.000002176 0.000003839 22 6 0.000000767 -0.000002779 -0.000001669 23 6 -0.000000033 0.000001037 0.000000056 24 6 0.000000143 -0.000000309 -0.000001344 25 6 -0.000000629 0.000000188 0.000005430 26 6 0.000000425 -0.000001110 -0.000001662 27 6 -0.000000223 0.000001345 -0.000000939 28 6 0.000000042 -0.000000467 -0.000001313 29 6 -0.000000293 0.000002122 -0.000000514 30 6 -0.000000021 0.000001350 -0.000001134 31 6 -0.000000436 0.000002053 -0.000000681 32 1 0.000000398 -0.000001426 -0.000002042 33 1 0.000000094 -0.000001401 0.000001579 34 1 0.000000350 -0.000002605 0.000000924 35 1 -0.000000150 0.000002035 -0.000002376 36 1 -0.000000052 0.000001517 -0.000002774 37 1 0.000000127 0.000000699 -0.000004031 38 1 -0.000000336 0.000001576 0.000001845 39 1 -0.000000440 0.000002898 0.000000715 40 1 0.000000267 -0.000001617 -0.000000235 41 1 -0.000000587 0.000003474 0.000000688 42 1 0.000000238 -0.000003071 0.000003254 43 1 0.000000710 -0.000003722 -0.000001921 44 1 -0.000000506 0.000001000 0.000006022 45 1 0.000000503 -0.000002409 -0.000002168 46 1 -0.000000219 0.000001994 -0.000000528 47 1 0.000000284 -0.000001017 -0.000001761 48 1 -0.000000545 0.000003421 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006022 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000070 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 75 85 DE= 4.09D-11 DEPred=-1.87D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00150 0.00234 0.00318 0.00475 0.00539 Eigenvalues --- 0.00684 0.00942 0.01274 0.01498 0.01514 Eigenvalues --- 0.01634 0.01834 0.01949 0.02097 0.02107 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02201 Eigenvalues --- 0.02203 0.02209 0.02217 0.02238 0.02261 Eigenvalues --- 0.02273 0.02277 0.02285 0.02326 0.02491 Eigenvalues --- 0.02509 0.02619 0.02720 0.02868 0.04079 Eigenvalues --- 0.04886 0.05167 0.05317 0.05642 0.05679 Eigenvalues --- 0.05724 0.05844 0.06766 0.06943 0.07139 Eigenvalues --- 0.07818 0.08430 0.08782 0.09265 0.12352 Eigenvalues --- 0.14758 0.15236 0.15467 0.15946 0.15992 Eigenvalues --- 0.15998 0.16000 0.16004 0.16008 0.16013 Eigenvalues --- 0.16033 0.16067 0.16095 0.16287 0.17234 Eigenvalues --- 0.17649 0.19715 0.20625 0.21611 0.22079 Eigenvalues --- 0.22579 0.22745 0.23330 0.23902 0.24123 Eigenvalues --- 0.24331 0.24497 0.24892 0.24956 0.25033 Eigenvalues --- 0.25313 0.25810 0.25972 0.27035 0.27847 Eigenvalues --- 0.28416 0.29036 0.29664 0.30874 0.31729 Eigenvalues --- 0.32684 0.33914 0.33973 0.34109 0.34568 Eigenvalues --- 0.34581 0.34621 0.34852 0.35010 0.35291 Eigenvalues --- 0.35475 0.35525 0.35546 0.35602 0.35640 Eigenvalues --- 0.35721 0.35728 0.35954 0.36119 0.36373 Eigenvalues --- 0.37237 0.40350 0.41117 0.42240 0.42706 Eigenvalues --- 0.43196 0.43606 0.44316 0.45951 0.46310 Eigenvalues --- 0.46728 0.46923 0.47299 0.47508 0.47649 Eigenvalues --- 0.48064 0.49214 0.49949 0.51053 0.52568 Eigenvalues --- 0.52971 0.53401 0.54886 0.56616 0.60972 Eigenvalues --- 0.63627 0.66295 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-9.52313820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37520 0.62480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 -0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 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0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12011 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13497 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D106 -0.00387 0.00000 -0.00000 0.00000 -0.00000 -0.00387 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 -0.00000 0.00000 -0.00000 3.13783 D109 -0.00444 0.00000 -0.00000 0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12404 0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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=-3.677596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554385 2.612619 2 9 0 -3.554113 -0.918781 1.742594 3 9 0 -6.940533 -0.985279 -1.485682 4 8 0 -0.784110 0.303336 -1.225306 5 7 0 -2.199487 2.004263 0.782275 6 7 0 1.568154 -1.038736 0.239115 7 7 0 -1.991299 2.741576 -0.328034 8 7 0 -3.824384 3.467271 0.764455 9 7 0 8.693706 0.786746 -1.728523 10 6 0 -1.506140 -0.181076 -0.119012 11 6 0 -0.868126 -1.540053 0.288630 12 6 0 -1.384175 0.833177 1.043675 13 6 0 -2.976522 -0.397993 -0.489642 14 6 0 -0.782414 -2.491854 -0.907160 15 6 0 0.497506 -1.352344 0.898677 16 6 0 -3.934371 -0.761380 0.455038 17 6 0 -3.421647 -0.240883 -1.802850 18 6 0 2.667403 -0.934163 1.067756 19 6 0 -5.270290 -0.964701 0.156666 20 6 0 -4.753929 -0.436076 -2.156040 21 6 0 -3.301397 2.439502 1.411893 22 6 0 2.413736 -1.176011 2.390430 23 6 0 -5.653371 -0.794674 -1.165194 24 6 0 3.972003 -0.574266 0.481006 25 6 0 -2.989415 3.607828 -0.293974 26 6 0 5.156438 -0.667218 1.223930 27 6 0 4.031457 -0.129894 -0.846066 28 6 0 6.373267 -0.316031 0.661479 29 6 0 5.243969 0.222290 -1.419662 30 6 0 6.418308 0.131012 -0.664606 31 6 0 7.678726 0.494248 -1.254028 32 1 0 -1.521189 -1.971807 1.054343 33 1 0 -0.339221 1.142133 1.125844 34 1 0 -1.713636 0.407230 1.991270 35 1 0 -0.121851 -2.072986 -1.666965 36 1 0 -1.771666 -2.649978 -1.342634 37 1 0 -0.383958 -3.456932 -0.587192 38 1 0 -1.023637 1.239251 -1.343971 39 1 0 -2.696352 0.033167 -2.559911 40 1 0 -5.980227 -1.242369 0.925463 41 1 0 -5.096617 -0.315111 -3.176453 42 1 0 -3.668978 1.986781 2.322321 43 1 0 3.092684 -1.145343 3.229624 44 1 0 -3.111401 4.364577 -1.055460 45 1 0 5.134132 -1.027956 2.246495 46 1 0 3.114017 -0.062604 -1.418719 47 1 0 7.287994 -0.391111 1.238485 48 1 0 5.287321 0.568424 -2.446219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533253 4.239684 6.295226 0.000000 5 N 4.974387 3.361758 6.046363 2.987780 0.000000 6 N 2.561299 5.339706 8.681909 3.078772 4.873396 7 N 5.886100 4.486435 6.302739 2.864859 1.348984 8 N 7.043128 4.501917 5.882066 4.817976 2.186549 9 N 9.345893 12.843931 15.736216 9.503469 11.244915 10 C 3.802842 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569190 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827082 14 C 3.953740 4.144643 6.366073 2.813238 5.007729 15 C 1.744948 4.161225 7.819484 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258028 9.941585 4.324637 5.692317 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818002 3.383976 5.776536 4.225489 1.341662 22 C 1.715563 6.008418 10.127338 5.048588 5.829420 23 C 7.477919 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638895 11.095956 5.128577 6.695287 25 C 7.008505 4.995667 6.174799 4.080492 2.086557 26 C 4.699586 8.729605 12.400802 6.498527 7.838464 27 C 4.972455 8.053843 11.023855 4.849866 6.784599 28 C 6.074763 10.004249 13.502425 7.427760 8.882031 29 C 6.290039 9.418501 12.244373 6.031756 7.964232 30 C 6.756564 10.312413 13.430522 7.226266 8.936942 31 C 8.190395 11.711237 14.695761 8.465038 10.198322 32 H 2.790085 2.390677 6.065827 3.303992 4.042678 33 H 3.267957 3.868240 7.411024 2.535629 2.078918 34 H 3.213928 2.281995 6.430298 3.349802 2.061125 35 H 4.399213 4.973702 6.907272 2.506105 5.190310 36 H 4.819708 3.961413 5.432207 3.116263 5.134222 37 H 3.893102 4.681880 7.064350 3.834962 5.915762 38 H 5.159786 4.537323 6.322838 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347515 3.911816 40 H 6.950562 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674310 2.965058 5.834132 4.872587 2.128720 43 H 2.451872 6.814874 11.087163 6.080675 6.626961 44 H 7.964910 5.994912 6.593049 4.683888 3.127289 45 H 4.425597 8.703531 12.638375 6.989374 8.069713 46 H 4.903156 7.429058 10.097020 3.920041 6.111435 47 H 6.776310 10.866639 14.499142 8.468258 9.795828 48 H 7.116035 9.895903 12.363537 6.198643 8.278714 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046954 2.253966 0.000000 9 N 7.614294 10.952263 13.042344 0.000000 10 C 3.211717 2.970011 4.411939 10.371310 0.000000 11 C 2.487817 4.469244 5.834309 10.045474 1.555652 12 C 3.587147 2.427380 3.601532 10.452317 1.547717 13 C 4.647120 3.294492 4.151132 11.795451 1.531810 14 C 2.991767 5.402368 6.896306 10.060851 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513741 4.081597 4.241383 12.908640 2.561756 17 C 5.450166 3.621608 4.528097 12.159084 2.551089 18 C 1.380554 6.096130 7.849071 6.862728 4.403865 19 C 6.839342 4.972243 4.701322 14.199109 3.854723 20 C 6.787393 4.590338 4.962808 13.509884 3.842218 21 C 6.098039 2.198852 1.322498 12.509050 3.526194 22 C 2.315601 6.491677 7.944684 7.762488 4.759477 23 C 7.360848 5.159135 5.023238 14.444960 4.320940 24 C 2.460230 6.870977 8.786240 5.387843 5.524914 25 C 6.530405 1.322040 1.355434 12.104204 4.072654 26 C 3.739474 8.069611 9.897489 4.831486 6.813940 27 C 2.841034 6.692331 8.789062 4.832755 5.585357 28 C 4.877479 8.960696 10.877319 3.508941 7.919119 29 C 4.225322 7.738705 9.875996 3.509230 6.886100 30 C 5.070406 8.811914 10.866719 2.596025 7.949337 31 C 6.474457 9.970824 12.051335 1.157967 9.279337 32 H 3.328552 4.934364 5.913740 10.940660 2.140959 33 H 3.029944 2.720541 4.205143 9.479846 2.159224 34 H 3.991367 3.302339 3.914612 11.058647 2.200556 35 H 2.749351 5.335503 7.093307 9.268004 2.809225 36 H 4.031430 5.490584 6.787799 11.021978 2.768255 37 H 3.215773 6.408761 7.849081 10.085407 3.494241 38 H 3.796415 2.055597 4.153759 9.735471 1.936663 39 H 5.212440 3.579644 4.910900 11.445196 2.724058 40 H 7.582256 5.775346 5.182113 15.049427 4.715371 41 H 7.523889 5.205749 5.608542 13.909838 4.717778 42 H 6.396957 3.226252 2.154750 13.064661 3.916321 43 H 3.358377 7.322019 8.671742 7.725777 5.769953 44 H 7.264293 2.101882 2.150719 12.353722 4.910881 45 H 4.092174 8.462231 10.132054 5.635999 7.099722 46 H 2.467983 5.925983 8.085028 5.652460 4.800951 47 H 5.842493 9.918316 11.772713 3.488053 8.900770 48 H 4.860678 7.885912 10.086372 3.488009 7.220025 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845121 4.493060 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670710 4.420334 5.879359 4.269418 2.216285 19 C 4.441564 4.372762 2.449539 4.858493 5.828235 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797852 2.528162 3.431145 6.003461 5.391952 22 C 3.914168 4.502745 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566519 7.018207 5.311180 3.584967 25 C 5.598212 3.473441 4.010618 6.515595 6.179348 26 C 6.158896 6.712920 8.315880 6.568166 4.720258 27 C 5.223218 5.816159 7.022157 5.362457 4.126418 28 C 7.353572 7.851411 9.420741 7.641898 5.971162 29 C 6.586488 7.097429 8.296154 6.629218 5.512085 30 C 7.536129 8.018105 9.411339 7.667376 6.300801 31 C 8.920025 9.355773 10.719827 8.979310 7.721007 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029688 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917609 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426038 5.651281 6.478722 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751503 6.230567 5.525948 43 H 4.949067 5.360521 7.157286 5.826015 3.494441 44 H 6.457825 4.456508 4.797959 7.242708 7.037474 45 H 6.334239 6.884688 8.582891 6.862511 4.839437 46 H 4.577703 5.205722 6.170117 4.620079 3.725571 47 H 8.291236 8.760328 10.408975 8.610947 6.866598 48 H 7.057947 7.533812 8.547120 6.969627 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400275 4.187302 6.864883 4.128042 4.807176 22 C 6.649521 7.246362 1.368322 8.004912 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908631 7.745528 1.475054 9.256221 9.116743 25 C 4.532543 4.156455 7.381300 5.129668 4.788942 26 C 9.123754 9.106410 2.508176 10.485429 10.473443 27 C 8.096053 7.515086 2.483991 9.392810 8.887789 28 C 10.319320 10.100441 3.778965 11.672533 11.478995 29 C 9.419344 8.686441 3.763419 10.697822 10.046575 30 C 10.451217 9.912549 4.266728 11.768535 11.285604 31 C 11.805149 11.138218 5.704769 13.107082 12.500001 32 H 2.765457 3.843357 4.315227 3.984451 4.807873 33 H 4.122918 4.471167 3.654335 5.449174 5.722862 34 H 2.942333 4.211022 4.673940 4.230574 5.211020 35 H 4.556153 3.776735 4.068852 5.573182 4.937086 36 H 3.387584 2.956006 5.334730 4.162744 3.802221 37 H 4.577956 4.587848 4.291156 5.535412 5.539269 38 H 3.963753 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333102 4.694752 7.089116 3.995686 5.206061 43 H 7.564738 8.281326 2.213398 8.911512 9.543468 44 H 5.406877 4.676014 8.122762 5.876330 5.191863 45 H 9.247602 9.498318 2.735503 10.612417 10.840037 46 H 7.326598 6.549370 2.672384 8.578591 7.911239 47 H 11.255771 11.134123 4.655525 12.617838 12.511304 48 H 9.758345 8.770122 4.633547 10.981286 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757421 8.824177 0.000000 24 C 7.927906 2.536966 9.767619 0.000000 25 C 2.091005 7.699687 5.218977 8.157932 0.000000 26 C 9.012326 3.023576 11.071411 1.401236 9.323893 27 C 8.091411 3.766470 9.712861 1.400757 7.972956 28 C 10.087379 4.405307 12.173983 2.421843 10.196538 29 C 9.271301 4.947956 10.947648 2.421763 8.973163 30 C 10.203610 5.203668 12.117464 2.791818 10.036478 31 C 11.465350 6.617549 13.394552 4.229876 11.154610 32 H 4.770391 4.231082 4.836002 5.697104 5.925030 33 H 3.246457 3.814674 6.102480 4.684922 3.888325 34 H 2.643254 4.438601 5.189350 5.964120 4.134463 35 H 6.320715 4.867877 5.699436 4.859998 6.509969 36 H 5.985842 5.798788 4.305958 6.373694 6.460863 37 H 6.875735 4.679308 5.931983 5.331530 7.535597 38 H 3.771417 5.620923 5.059966 5.619235 3.252220 39 H 4.683135 7.216715 3.372613 7.354122 4.242471 40 H 4.579183 8.521100 2.162894 9.984527 5.827212 41 H 5.644787 9.388116 2.141289 9.781821 5.304568 42 H 1.081180 6.856187 4.882322 8.266438 3.151920 43 H 7.552452 1.079887 9.794431 2.941807 8.485300 44 H 3.135258 8.549819 5.752523 8.770833 1.080467 45 H 9.158493 2.728222 11.316549 2.161789 9.692085 46 H 7.445162 4.029849 8.801551 2.146367 7.210341 47 H 10.962557 5.069659 13.168882 3.406335 11.133961 48 H 9.599586 5.890138 11.099451 3.406530 9.076040 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151104 8.075789 7.530081 8.391200 33 H 5.786678 4.960777 6.884720 6.204653 7.063446 34 H 6.995797 6.430014 8.227360 7.750931 8.559117 35 H 6.180113 4.658267 7.120049 5.841359 6.973952 36 H 7.649655 6.346152 8.706533 7.581226 8.675788 37 H 6.462094 5.534626 7.555430 6.775193 7.690914 38 H 6.958597 5.260840 7.820161 6.350025 7.554619 39 H 8.744959 6.944585 9.631058 8.024003 9.310144 40 H 11.155501 10.227890 12.390989 11.559732 12.575300 41 H 11.162996 9.422672 12.094956 10.502515 11.794146 42 H 9.281064 8.591606 10.435901 9.826316 10.682647 43 H 2.917275 4.303914 4.247982 5.302292 5.277677 44 H 9.943427 8.441833 10.715171 9.332920 10.435095 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388743 3.331483 0.000000 34 H 9.937605 2.564115 1.782712 0.000000 35 H 8.222542 3.061683 4.264273 4.697653 0.000000 36 H 9.960116 2.503629 4.746092 4.523804 1.777639 37 H 9.003519 2.488680 4.907942 4.832004 1.774800 38 H 8.734657 4.038609 2.564730 3.506022 3.447965 39 H 10.467099 4.296948 4.513386 4.671071 3.444022 40 H 13.940337 4.520145 6.127557 4.696905 6.459968 41 H 12.944502 5.781692 6.577699 6.218657 5.487893 42 H 11.991176 4.678802 3.637619 2.535338 6.706581 43 H 6.619907 5.167467 4.629947 5.200453 5.930459 44 H 11.464977 6.865115 4.777783 5.186223 7.124154 45 H 4.587562 6.826813 5.993558 7.001202 6.635708 46 H 4.601496 5.589832 4.455451 5.929166 3.817604 47 H 2.673790 8.951771 7.780613 9.068262 8.134872 48 H 2.673132 8.066134 6.689301 8.290398 6.069879 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088053 4.628129 2.393977 0.000000 40 H 4.983735 6.205694 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728974 2.502537 4.297242 42 H 6.207352 6.992184 4.582393 5.347784 4.209572 43 H 6.843345 5.656727 6.599103 8.271670 9.361426 44 H 7.147121 8.296639 3.769570 4.603993 6.602428 45 H 7.950023 6.661759 7.479960 9.249000 11.194645 46 H 5.529032 4.944566 4.338271 5.922152 9.465321 47 H 9.687213 8.461158 8.854963 10.690883 13.299185 48 H 7.836154 7.198811 6.441517 8.002403 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129712 0.000000 43 H 10.430328 7.506895 0.000000 44 H 5.508100 4.168238 9.338728 0.000000 45 H 11.601066 9.305329 2.268883 10.390916 0.000000 46 H 8.400470 8.012764 4.772825 7.647727 4.294946 47 H 13.148233 11.264293 4.704691 11.663026 2.461864 48 H 10.447011 10.245292 6.322074 9.321133 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866133838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 6.66D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000688 -0.000003144 -0.000001909 2 9 0.000000400 -0.000002428 -0.000000308 3 9 -0.000000256 0.000001260 0.000000210 4 8 -0.000000262 0.000001429 0.000000664 5 7 -0.000000180 -0.000001132 0.000003160 6 7 0.000000006 -0.000000247 -0.000001551 7 7 -0.000000143 0.000000231 0.000003878 8 7 -0.000000135 -0.000001390 0.000005147 9 7 -0.000000516 0.000002701 -0.000000537 10 6 -0.000000103 -0.000000017 0.000000162 11 6 0.000000100 -0.000000412 -0.000001634 12 6 0.000000147 -0.000001438 0.000001367 13 6 -0.000000146 0.000000324 0.000000193 14 6 0.000000011 0.000001060 -0.000002789 15 6 0.000000363 -0.000001043 -0.000001678 16 6 0.000000210 -0.000000825 -0.000000280 17 6 -0.000000190 0.000001921 0.000000658 18 6 0.000000171 -0.000001146 -0.000001543 19 6 0.000000136 -0.000000625 -0.000000027 20 6 -0.000000384 0.000002265 0.000000426 21 6 0.000000170 -0.000002024 0.000003655 22 6 0.000000501 -0.000002775 -0.000001604 23 6 -0.000000189 0.000000943 0.000000328 24 6 0.000000241 -0.000000283 -0.000001345 25 6 -0.000000405 0.000000210 0.000005031 26 6 0.000000335 -0.000001120 -0.000001640 27 6 -0.000000200 0.000001326 -0.000000878 28 6 0.000000105 -0.000000365 -0.000001396 29 6 -0.000000346 0.000002105 -0.000000685 30 6 -0.000000277 0.000001236 -0.000000878 31 6 0.000000084 0.000002216 -0.000000917 32 1 0.000000374 -0.000001440 -0.000002010 33 1 0.000000127 -0.000001411 0.000001584 34 1 0.000000361 -0.000002557 0.000000903 35 1 -0.000000178 0.000001990 -0.000002389 36 1 -0.000000031 0.000001486 -0.000002780 37 1 0.000000153 0.000000653 -0.000004048 38 1 -0.000000327 0.000001526 0.000001808 39 1 -0.000000519 0.000002908 0.000000660 40 1 0.000000265 -0.000001616 -0.000000276 41 1 -0.000000605 0.000003483 0.000000661 42 1 0.000000303 -0.000003114 0.000003160 43 1 0.000000691 -0.000003731 -0.000001905 44 1 -0.000000534 0.000001048 0.000006030 45 1 0.000000493 -0.000002355 -0.000002128 46 1 -0.000000286 0.000001925 -0.000000568 47 1 0.000000282 -0.000000957 -0.000001749 48 1 -0.000000504 0.000003353 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006030 RMS 0.000001653 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 0.000000052 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 75 86 DE= -4.32D-11 DEPred=-3.68D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00227 0.00345 0.00464 0.00564 Eigenvalues --- 0.00660 0.00944 0.01278 0.01491 0.01515 Eigenvalues --- 0.01633 0.01830 0.01949 0.02096 0.02105 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02201 Eigenvalues --- 0.02203 0.02207 0.02215 0.02238 0.02263 Eigenvalues --- 0.02273 0.02275 0.02284 0.02325 0.02497 Eigenvalues --- 0.02512 0.02617 0.02736 0.02870 0.04075 Eigenvalues --- 0.04874 0.05172 0.05323 0.05640 0.05688 Eigenvalues --- 0.05725 0.05850 0.06877 0.07016 0.07247 Eigenvalues --- 0.07820 0.08436 0.08718 0.09240 0.12386 Eigenvalues --- 0.14626 0.14814 0.15480 0.15944 0.15991 Eigenvalues --- 0.15998 0.16000 0.16003 0.16008 0.16013 Eigenvalues --- 0.16032 0.16063 0.16095 0.16289 0.17224 Eigenvalues --- 0.17617 0.19275 0.20633 0.21289 0.22065 Eigenvalues --- 0.22528 0.22748 0.23343 0.23896 0.24119 Eigenvalues --- 0.24328 0.24549 0.24879 0.24952 0.25048 Eigenvalues --- 0.25307 0.25799 0.25988 0.27046 0.27867 Eigenvalues --- 0.28217 0.29002 0.29656 0.30821 0.31686 Eigenvalues --- 0.32593 0.33884 0.33940 0.34124 0.34569 Eigenvalues --- 0.34573 0.34617 0.34851 0.35031 0.35268 Eigenvalues --- 0.35473 0.35518 0.35533 0.35609 0.35644 Eigenvalues --- 0.35721 0.35738 0.35948 0.36115 0.36366 Eigenvalues --- 0.37249 0.40381 0.40866 0.42241 0.42720 Eigenvalues --- 0.42999 0.43451 0.44326 0.45939 0.46251 Eigenvalues --- 0.46733 0.46990 0.47341 0.47518 0.47650 Eigenvalues --- 0.48087 0.49133 0.49952 0.51062 0.52648 Eigenvalues --- 0.52976 0.53513 0.54962 0.56634 0.60918 Eigenvalues --- 0.63722 0.66288 1.30255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.35988752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56392 0.43608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 -0.00000 0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 -0.00000 0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 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0.00112 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000016 0.000004 NO Predicted change in Energy=-1.329290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554364 2.612624 2 9 0 -3.554119 -0.918793 1.742588 3 9 0 -6.940525 -0.985285 -1.485701 4 8 0 -0.784107 0.303350 -1.225294 5 7 0 -2.199500 2.004264 0.782287 6 7 0 1.568157 -1.038733 0.239117 7 7 0 -1.991307 2.741584 -0.328015 8 7 0 -3.824408 3.467259 0.764459 9 7 0 8.693713 0.786714 -1.728540 10 6 0 -1.506141 -0.181069 -0.119005 11 6 0 -0.868124 -1.540045 0.288635 12 6 0 -1.384185 0.833180 1.043687 13 6 0 -2.976521 -0.397990 -0.489642 14 6 0 -0.782410 -2.491844 -0.907156 15 6 0 0.497509 -1.352334 0.898680 16 6 0 -3.934372 -0.761387 0.455032 17 6 0 -3.421641 -0.240874 -1.802851 18 6 0 2.667407 -0.934155 1.067757 19 6 0 -5.270289 -0.964711 0.156653 20 6 0 -4.753920 -0.436070 -2.156047 21 6 0 -3.301421 2.439490 1.411896 22 6 0 2.413739 -1.175994 2.390433 23 6 0 -5.653365 -0.794678 -1.165207 24 6 0 3.972007 -0.574265 0.481003 25 6 0 -2.989429 3.607829 -0.293961 26 6 0 5.156442 -0.667208 1.223930 27 6 0 4.031463 -0.129911 -0.846074 28 6 0 6.373271 -0.316029 0.661475 29 6 0 5.243975 0.222265 -1.419674 30 6 0 6.418314 0.130996 -0.664616 31 6 0 7.678732 0.494223 -1.254042 32 1 0 -1.521184 -1.971803 1.054348 33 1 0 -0.339233 1.142140 1.125862 34 1 0 -1.713649 0.407227 1.991279 35 1 0 -0.121851 -2.072973 -1.666964 36 1 0 -1.771662 -2.649973 -1.342629 37 1 0 -0.383948 -3.456921 -0.587192 38 1 0 -1.023635 1.239265 -1.343955 39 1 0 -2.696343 0.033184 -2.559907 40 1 0 -5.980227 -1.242387 0.925446 41 1 0 -5.096604 -0.315100 -3.176461 42 1 0 -3.669008 1.986761 2.322317 43 1 0 3.092688 -1.145322 3.229626 44 1 0 -3.111413 4.364581 -1.055443 45 1 0 5.134135 -1.027932 2.246500 46 1 0 3.114023 -0.062629 -1.418729 47 1 0 7.287998 -0.391102 1.238483 48 1 0 5.287329 0.568385 -2.446235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442012 0.000000 3 F 8.737557 4.679105 0.000000 4 O 4.533244 4.239684 6.295226 0.000000 5 N 4.974379 3.361760 6.046362 2.987780 0.000000 6 N 2.561299 5.339712 8.681909 3.078771 4.873408 7 N 5.886089 4.486440 6.302742 2.864860 1.348984 8 N 7.043123 4.501916 5.882054 4.817973 2.186549 9 N 9.345894 12.843943 15.736212 9.503472 11.244945 10 C 3.802838 2.864258 5.661021 1.407078 2.463484 11 C 2.834861 3.116810 6.350598 2.386869 3.818165 12 C 3.569182 2.875150 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953744 4.144635 6.366068 2.813241 5.007729 15 C 1.744949 4.161228 7.819485 2.982464 4.307453 16 C 5.222688 1.351728 3.585183 3.725765 3.281112 17 C 6.218360 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258036 9.941586 4.324633 5.692327 19 C 6.533488 2.337207 2.342529 4.862466 4.316940 20 C 7.371679 4.107542 2.352072 4.143967 4.595008 21 C 5.817998 3.383974 5.776525 4.225486 1.341662 22 C 1.715563 6.008426 10.127342 5.048580 5.829421 23 C 7.477923 3.588525 1.340086 4.991888 4.853451 24 C 3.981457 7.638905 11.095956 5.128575 6.695304 25 C 7.008496 4.995670 6.174796 4.080491 2.086557 26 C 4.699586 8.729614 12.400802 6.498523 7.838475 27 C 4.972455 8.053853 11.023852 4.849870 6.784627 28 C 6.074763 10.004259 13.502424 7.427758 8.882047 29 C 6.290039 9.418512 12.244370 6.031761 7.964263 30 C 6.756564 10.312424 13.430519 7.226267 8.936967 31 C 8.190396 11.711249 14.695758 8.465041 10.198350 32 H 2.790087 2.390675 6.065832 3.303992 4.042676 33 H 3.267945 3.868241 7.411023 2.535629 2.078918 34 H 3.213926 2.281996 6.430297 3.349802 2.061125 35 H 4.399218 4.973694 6.907260 2.506106 5.190310 36 H 4.819711 3.961401 5.432200 3.116272 5.134222 37 H 3.893108 4.681874 7.064348 3.834963 5.915762 38 H 5.159775 4.537324 6.322840 0.973340 2.547310 39 H 6.417851 4.489265 4.494917 2.347516 3.911812 40 H 6.950569 2.580395 2.608046 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426265 42 H 5.674311 2.965052 5.834115 4.872583 2.128720 43 H 2.451872 6.814883 11.087168 6.080666 6.626961 44 H 7.964900 5.994916 6.593049 4.683887 3.127289 45 H 4.425597 8.703539 12.638377 6.989367 8.069717 46 H 4.903157 7.429069 10.097016 3.920049 6.111469 47 H 6.776310 10.866649 14.499141 8.468255 9.795842 48 H 7.116036 9.895915 12.363532 6.198651 8.278751 6 7 8 9 10 6 N 0.000000 7 N 5.223238 0.000000 8 N 7.046964 2.253966 0.000000 9 N 7.614294 10.952289 13.042382 0.000000 10 C 3.211720 2.970013 4.411935 10.371318 0.000000 11 C 2.487817 4.469245 5.834306 10.045473 1.555652 12 C 3.587160 2.427380 3.601532 10.452341 1.547717 13 C 4.647121 3.294495 4.151124 11.795455 1.531810 14 C 2.991763 5.402371 6.896301 10.060842 2.546498 15 C 1.296016 4.945619 6.474987 8.868799 2.534197 16 C 5.513744 4.081602 4.241378 12.908646 2.561756 17 C 5.450165 3.621609 4.528085 12.159081 2.551089 18 C 1.380554 6.096134 7.849083 6.862729 4.403867 19 C 6.839344 4.972248 4.701314 14.199113 3.854723 20 C 6.787391 4.590340 4.962794 13.509878 3.842218 21 C 6.098052 2.198852 1.322498 12.509087 3.526190 22 C 2.315601 6.491672 7.944688 7.762489 4.759476 23 C 7.360847 5.159139 5.023226 14.444958 4.320940 24 C 2.460230 6.870988 8.786260 5.387843 5.524918 25 C 6.530414 1.322040 1.355434 12.104236 4.072653 26 C 3.739475 8.069616 9.897505 4.831486 6.813943 27 C 2.841033 6.692355 8.789093 4.832756 5.585365 28 C 4.877479 8.960706 10.877341 3.508941 7.919122 29 C 4.225321 7.738733 9.876031 3.509230 6.886108 30 C 5.070406 8.811934 10.866750 2.596025 7.949343 31 C 6.474457 9.970848 12.051370 1.157967 9.279344 32 H 3.328551 4.934365 5.913736 10.940659 2.140959 33 H 3.029960 2.720539 4.205145 9.479876 2.159224 34 H 3.991381 3.302339 3.914612 11.058673 2.200556 35 H 2.749349 5.335504 7.093301 9.267997 2.809223 36 H 4.031428 5.490590 6.787791 11.021971 2.768256 37 H 3.215764 6.408763 7.849076 10.085388 3.494241 38 H 3.796417 2.055599 4.153757 9.735480 1.936663 39 H 5.212438 3.579644 4.910887 11.445190 2.724058 40 H 7.582258 5.775351 5.182108 15.049433 4.715370 41 H 7.523886 5.205750 5.608527 13.909828 4.717778 42 H 6.396971 3.226252 2.154750 13.064702 3.916316 43 H 3.358377 7.322011 8.671746 7.725779 5.769951 44 H 7.264301 2.101882 2.150719 12.353752 4.910881 45 H 4.092176 8.462228 10.132062 5.635999 7.099722 46 H 2.467981 5.926016 8.085063 5.652460 4.800961 47 H 5.842494 9.918323 11.772732 3.488053 8.900773 48 H 4.860677 7.885948 10.086415 3.488010 7.220036 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061481 0.000000 15 C 1.507429 2.887606 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845114 4.493062 17 C 3.547197 3.661639 1.395470 3.582551 4.888082 18 C 3.670710 4.420345 5.879360 4.269416 2.216285 19 C 4.441564 4.372762 2.449539 4.858486 5.828237 20 C 4.721721 4.817096 2.436700 4.643149 6.143973 21 C 4.797849 2.528162 3.431137 6.003455 5.391955 22 C 3.914168 4.502747 6.160764 4.777125 2.434822 23 C 5.056458 5.074942 2.789130 5.164607 6.511824 24 C 4.939292 5.566535 7.018209 5.311175 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158897 6.712932 8.315881 6.568165 4.720259 27 C 5.223217 5.816183 7.022161 5.362446 4.126417 28 C 7.353572 7.851426 9.420743 7.641895 5.971162 29 C 6.586487 7.097455 8.296157 6.629207 5.512084 30 C 7.536129 8.018126 9.411342 7.667369 6.300801 31 C 8.920025 9.355796 10.719830 8.979302 7.721008 32 H 1.095088 2.808346 2.641740 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187530 2.640861 34 H 2.721356 1.089914 2.897963 4.203897 3.029694 35 H 2.159931 4.169753 3.512947 1.090458 2.735956 36 H 2.170102 4.239929 2.692712 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722878 38 H 3.227088 2.448620 2.687790 3.764327 3.749624 39 H 3.732510 3.917607 2.133169 3.573582 4.907359 40 H 5.160207 5.044360 3.426037 5.651272 6.478724 41 H 5.602448 5.736746 3.423540 5.338561 6.998338 42 H 4.941576 2.861129 3.751492 6.230558 5.525953 43 H 4.949067 5.360521 7.157286 5.826017 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037473 45 H 6.334241 6.884692 8.582892 6.862514 4.839438 46 H 4.577701 5.205751 6.170121 4.620064 3.725570 47 H 8.291236 8.760340 10.408977 8.610945 6.866598 48 H 7.057945 7.533842 8.547125 6.969612 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632402 6.767387 0.000000 19 C 1.383851 2.789462 7.989872 0.000000 20 C 2.755944 1.392055 8.106608 2.427897 0.000000 21 C 3.400269 4.187291 6.864897 4.128033 4.807164 22 C 6.649525 7.246360 1.368322 8.004917 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908636 7.745526 1.475054 9.256224 9.116740 25 C 4.532544 4.156450 7.381307 5.129668 4.788937 26 C 9.123758 9.106408 2.508176 10.485433 10.473440 27 C 8.096058 7.515084 2.483991 9.392813 8.887785 28 C 10.319325 10.100438 3.778965 11.672537 11.478991 29 C 9.419350 8.686439 3.763420 10.697825 10.046570 30 C 10.451223 9.912546 4.266728 11.768538 11.285599 31 C 11.805155 11.138215 5.704770 13.107086 12.499996 32 H 2.765458 3.843362 4.315227 3.984454 4.807878 33 H 4.122918 4.471166 3.654348 5.449174 5.722861 34 H 2.942333 4.211021 4.673954 4.230574 5.211019 35 H 4.556143 3.776727 4.068852 5.573172 4.937076 36 H 3.387574 2.956009 5.334728 4.162733 3.802221 37 H 4.577952 4.587850 4.291150 5.535409 5.539270 38 H 3.963755 2.855140 4.915679 5.014320 4.169085 39 H 3.354686 1.083650 6.547176 3.873072 2.148703 40 H 2.153642 3.872079 8.654296 1.082662 3.413147 41 H 3.838971 2.167445 8.869976 3.400266 1.083194 42 H 3.333090 4.694738 7.089134 3.995671 5.206044 43 H 7.564744 8.281324 2.213398 8.911518 9.543468 44 H 5.406879 4.676011 8.122767 5.876332 5.191860 45 H 9.247606 9.498316 2.735503 10.612422 10.840035 46 H 7.326604 6.549368 2.672384 8.578594 7.911235 47 H 11.255776 11.134120 4.655525 12.617842 12.511301 48 H 9.758351 8.770119 4.633547 10.981289 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757410 8.824179 0.000000 24 C 7.927928 2.536966 9.767619 0.000000 25 C 2.091005 7.699685 5.218974 8.157946 0.000000 26 C 9.012344 3.023576 11.071411 1.401236 9.323902 27 C 8.091442 3.766470 9.712860 1.400757 7.972983 28 C 10.087402 4.405307 12.173982 2.421843 10.196552 29 C 9.271336 4.947957 10.947646 2.421763 8.973195 30 C 10.203641 5.203668 12.117462 2.791819 10.036502 31 C 11.465385 6.617551 13.394550 4.229877 11.154639 32 H 4.770386 4.231082 4.836007 5.697104 5.925029 33 H 3.246459 3.814673 6.102480 4.684941 3.888324 34 H 2.643255 4.438608 5.189349 5.964138 4.134463 35 H 6.320709 4.867880 5.699425 4.859996 6.509966 36 H 5.985834 5.798788 4.305951 6.373691 6.460863 37 H 6.875730 4.679308 5.931981 5.331519 7.535596 38 H 3.771414 5.620914 5.059968 5.619236 3.252219 39 H 4.683124 7.216711 3.372613 7.354117 4.242464 40 H 4.579176 8.521107 2.162894 9.984533 5.827214 41 H 5.644774 9.388115 2.141290 9.781816 5.304561 42 H 1.081180 6.856199 4.882305 8.266462 3.151920 43 H 7.552459 1.079887 9.794434 2.941808 8.485296 44 H 3.135258 8.549815 5.752523 8.770844 1.080467 45 H 9.158503 2.728222 11.316550 2.161789 9.692085 46 H 7.445197 4.029850 8.801549 2.146367 7.210374 47 H 10.962577 5.069659 13.168883 3.406335 11.133972 48 H 9.599626 5.890139 11.099448 3.406530 9.076080 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151102 8.075789 7.530079 8.391199 33 H 5.786691 4.960809 6.884738 6.204686 7.063473 34 H 6.995812 6.430039 8.227378 7.750957 8.559141 35 H 6.180114 4.658257 7.120048 5.841349 6.973946 36 H 7.649654 6.346144 8.706530 7.581217 8.675782 37 H 6.462087 5.534606 7.555420 6.775172 7.690897 38 H 6.958594 5.260850 7.820161 6.350036 7.554626 39 H 8.744953 6.944581 9.631052 8.023998 9.310138 40 H 11.155506 10.227894 12.390995 11.559737 12.575305 41 H 11.162991 9.422664 12.094949 10.502506 11.794139 42 H 9.281086 8.591638 10.435928 9.826353 10.682682 43 H 2.917274 4.303916 4.247982 5.302294 5.277679 44 H 9.943433 8.441858 10.715183 9.332950 10.435118 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388772 3.331480 0.000000 34 H 9.937630 2.564111 1.782712 0.000000 35 H 8.222536 3.061683 4.264279 4.697654 0.000000 36 H 9.960109 2.503627 4.746095 4.523801 1.777639 37 H 9.003501 2.488681 4.907944 4.832003 1.774800 38 H 8.734665 4.038609 2.564730 3.506022 3.447966 39 H 10.467093 4.296953 4.513386 4.671070 3.444017 40 H 13.940343 4.520147 6.127557 4.696905 6.459956 41 H 12.944494 5.781698 6.577698 6.218656 5.487884 42 H 11.991214 4.678794 3.637622 2.535338 6.706573 43 H 6.619908 5.167468 4.629944 5.200460 5.930462 44 H 11.465005 6.865115 4.777783 5.186223 7.124152 45 H 4.587562 6.826814 5.993563 7.001212 6.635713 46 H 4.601497 5.589830 4.455489 5.929194 3.817589 47 H 2.673791 8.951771 7.780627 9.068278 8.134873 48 H 2.673132 8.066132 6.689340 8.290428 6.069865 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960520 4.799589 0.000000 39 H 3.088063 4.628133 2.393977 0.000000 40 H 4.983722 6.205689 5.989706 4.955669 0.000000 41 H 4.457557 6.227719 4.728975 2.502537 4.297242 42 H 6.207338 6.992177 4.582390 5.347771 4.209559 43 H 6.843346 5.656728 6.599092 8.271665 9.361435 44 H 7.147124 8.296639 3.769570 4.603987 6.602432 45 H 7.950025 6.661759 7.479952 9.248995 11.194652 46 H 5.529020 4.944540 4.338287 5.922148 9.465325 47 H 9.687212 8.461151 8.854960 10.690877 13.299191 48 H 7.836142 7.198785 6.441534 8.002398 11.899788 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.430327 7.506909 0.000000 44 H 5.508095 4.168238 9.338721 0.000000 45 H 11.601063 9.305345 2.268881 10.390914 0.000000 46 H 8.400463 8.012798 4.772827 7.647759 4.294946 47 H 13.148227 11.264319 4.704691 11.663034 2.461864 48 H 10.447001 10.245333 6.322076 9.321173 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9863780854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2254 2093. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003163 -0.000001986 2 9 0.000000396 -0.000002413 -0.000000363 3 9 -0.000000175 0.000001271 0.000000261 4 8 -0.000000293 0.000001399 0.000000590 5 7 0.000000092 -0.000001146 0.000002821 6 7 0.000000310 -0.000000156 -0.000001414 7 7 -0.000000328 0.000000173 0.000003784 8 7 -0.000000105 -0.000001094 0.000004993 9 7 -0.000000301 0.000002800 -0.000000624 10 6 0.000000084 0.000000017 0.000000237 11 6 0.000000198 -0.000000455 -0.000001587 12 6 0.000000076 -0.000001363 0.000001402 13 6 0.000000005 0.000000392 0.000000119 14 6 0.000000020 0.000001002 -0.000002819 15 6 0.000000156 -0.000001135 -0.000001509 16 6 0.000000045 -0.000000929 0.000000155 17 6 -0.000000416 0.000001924 0.000000347 18 6 0.000000280 -0.000001099 -0.000001606 19 6 0.000000109 -0.000000607 -0.000000052 20 6 -0.000000413 0.000002232 0.000000549 21 6 0.000000065 -0.000002042 0.000003815 22 6 0.000000620 -0.000002754 -0.000001902 23 6 -0.000000139 0.000001002 0.000000072 24 6 0.000000068 -0.000000316 -0.000001359 25 6 -0.000000356 0.000000051 0.000005202 26 6 0.000000215 -0.000001156 -0.000001728 27 6 -0.000000161 0.000001305 -0.000000718 28 6 0.000000168 -0.000000374 -0.000001445 29 6 -0.000000313 0.000002137 -0.000000604 30 6 -0.000000091 0.000001310 -0.000001017 31 6 -0.000000430 0.000002044 -0.000000682 32 1 0.000000345 -0.000001430 -0.000002022 33 1 0.000000128 -0.000001435 0.000001566 34 1 0.000000340 -0.000002609 0.000000955 35 1 -0.000000154 0.000002019 -0.000002401 36 1 -0.000000074 0.000001491 -0.000002793 37 1 0.000000143 0.000000683 -0.000004031 38 1 -0.000000361 0.000001560 0.000001841 39 1 -0.000000468 0.000002893 0.000000674 40 1 0.000000262 -0.000001604 -0.000000262 41 1 -0.000000571 0.000003466 0.000000731 42 1 0.000000273 -0.000003147 0.000003309 43 1 0.000000702 -0.000003735 -0.000001870 44 1 -0.000000527 0.000001009 0.000006042 45 1 0.000000515 -0.000002393 -0.000002149 46 1 -0.000000247 0.000001974 -0.000000549 47 1 0.000000273 -0.000000997 -0.000001777 48 1 -0.000000510 0.000003402 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001654 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 0.000000051 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 75 87 DE= 2.27D-11 DEPred=-1.33D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00223 0.00313 0.00476 0.00540 Eigenvalues --- 0.00647 0.00938 0.01272 0.01497 0.01515 Eigenvalues --- 0.01634 0.01833 0.01949 0.02096 0.02107 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02201 Eigenvalues --- 0.02203 0.02209 0.02217 0.02238 0.02260 Eigenvalues --- 0.02273 0.02277 0.02285 0.02324 0.02494 Eigenvalues --- 0.02510 0.02622 0.02732 0.02876 0.04077 Eigenvalues --- 0.04892 0.05180 0.05322 0.05642 0.05684 Eigenvalues --- 0.05725 0.05849 0.06788 0.06974 0.07142 Eigenvalues --- 0.07815 0.08417 0.08765 0.09262 0.12340 Eigenvalues --- 0.14747 0.15146 0.15447 0.15948 0.15991 Eigenvalues --- 0.15998 0.16000 0.16002 0.16008 0.16013 Eigenvalues --- 0.16029 0.16062 0.16097 0.16294 0.17247 Eigenvalues --- 0.17585 0.19487 0.20610 0.21596 0.22062 Eigenvalues --- 0.22561 0.22749 0.23314 0.23896 0.24103 Eigenvalues --- 0.24322 0.24501 0.24891 0.24952 0.25052 Eigenvalues --- 0.25305 0.25815 0.25973 0.27052 0.27879 Eigenvalues --- 0.28336 0.29001 0.29665 0.30924 0.31711 Eigenvalues --- 0.32662 0.33908 0.34013 0.34119 0.34571 Eigenvalues --- 0.34576 0.34634 0.34829 0.35019 0.35253 Eigenvalues --- 0.35474 0.35527 0.35541 0.35602 0.35652 Eigenvalues --- 0.35713 0.35735 0.35951 0.36119 0.36385 Eigenvalues --- 0.37202 0.40391 0.40955 0.42230 0.42715 Eigenvalues --- 0.43115 0.43540 0.44339 0.45981 0.46262 Eigenvalues --- 0.46736 0.46941 0.47319 0.47506 0.47649 Eigenvalues --- 0.48071 0.49239 0.49945 0.50914 0.52641 Eigenvalues --- 0.52973 0.53398 0.54945 0.56611 0.60897 Eigenvalues --- 0.63733 0.66330 1.30286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.53701628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46284 0.53716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 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Maximum Force 0.000000 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=-8.453573D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554374 2.612621 2 9 0 -3.554116 -0.918787 1.742591 3 9 0 -6.940530 -0.985281 -1.485690 4 8 0 -0.784109 0.303342 -1.225301 5 7 0 -2.199493 2.004263 0.782281 6 7 0 1.568156 -1.038735 0.239116 7 7 0 -1.991303 2.741580 -0.328025 8 7 0 -3.824396 3.467265 0.764456 9 7 0 8.693710 0.786731 -1.728531 10 6 0 -1.506141 -0.181073 -0.119009 11 6 0 -0.868125 -1.540049 0.288632 12 6 0 -1.384179 0.833178 1.043681 13 6 0 -2.976522 -0.397992 -0.489642 14 6 0 -0.782412 -2.491849 -0.907159 15 6 0 0.497507 -1.352339 0.898678 16 6 0 -3.934372 -0.761383 0.455036 17 6 0 -3.421644 -0.240879 -1.802851 18 6 0 2.667405 -0.934159 1.067757 19 6 0 -5.270290 -0.964705 0.156661 20 6 0 -4.753925 -0.436073 -2.156043 21 6 0 -3.301408 2.439496 1.411894 22 6 0 2.413737 -1.176002 2.390431 23 6 0 -5.653368 -0.794676 -1.165199 24 6 0 3.972005 -0.574265 0.481005 25 6 0 -2.989422 3.607828 -0.293968 26 6 0 5.156440 -0.667214 1.223930 27 6 0 4.031460 -0.129902 -0.846070 28 6 0 6.373269 -0.316030 0.661478 29 6 0 5.243972 0.222278 -1.419668 30 6 0 6.418311 0.131004 -0.664610 31 6 0 7.678729 0.494236 -1.254034 32 1 0 -1.521187 -1.971805 1.054345 33 1 0 -0.339226 1.142136 1.125852 34 1 0 -1.713642 0.407228 1.991274 35 1 0 -0.121850 -2.072980 -1.666965 36 1 0 -1.771664 -2.649975 -1.342632 37 1 0 -0.383953 -3.456927 -0.587192 38 1 0 -1.023636 1.239258 -1.343964 39 1 0 -2.696348 0.033175 -2.559909 40 1 0 -5.980227 -1.242377 0.925455 41 1 0 -5.096611 -0.315106 -3.176456 42 1 0 -3.668992 1.986771 2.322319 43 1 0 3.092686 -1.145332 3.229625 44 1 0 -3.111407 4.364578 -1.055452 45 1 0 5.134133 -1.027945 2.246498 46 1 0 3.114020 -0.062616 -1.418723 47 1 0 7.287996 -0.391107 1.238485 48 1 0 5.287325 0.568406 -2.446227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533249 4.239684 6.295226 0.000000 5 N 4.974382 3.361758 6.046362 2.987780 0.000000 6 N 2.561299 5.339709 8.681909 3.078772 4.873402 7 N 5.886094 4.486437 6.302740 2.864860 1.348984 8 N 7.043125 4.501916 5.882059 4.817975 2.186549 9 N 9.345894 12.843937 15.736215 9.503471 11.244930 10 C 3.802840 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569186 2.875149 6.370051 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827081 14 C 3.953742 4.144640 6.366071 2.813239 5.007729 15 C 1.744948 4.161226 7.819485 2.982467 4.307452 16 C 5.222685 1.351728 3.585183 3.725765 3.281111 17 C 6.218360 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258031 9.941585 4.324635 5.692321 19 C 6.533485 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595009 21 C 5.817999 3.383974 5.776530 4.225487 1.341662 22 C 1.715563 6.008421 10.127339 5.048584 5.829420 23 C 7.477921 3.588525 1.340086 4.991888 4.853451 24 C 3.981457 7.638900 11.095956 5.128576 6.695295 25 C 7.008500 4.995668 6.174796 4.080492 2.086557 26 C 4.699586 8.729609 12.400802 6.498525 7.838469 27 C 4.972455 8.053848 11.023854 4.849868 6.784613 28 C 6.074763 10.004253 13.502425 7.427760 8.882039 29 C 6.290039 9.418506 12.244372 6.031759 7.964247 30 C 6.756564 10.312418 13.430521 7.226267 8.936954 31 C 8.190395 11.711242 14.695760 8.465040 10.198335 32 H 2.790086 2.390676 6.065830 3.303992 4.042677 33 H 3.267951 3.868240 7.411023 2.535629 2.078918 34 H 3.213926 2.281996 6.430298 3.349802 2.061125 35 H 4.399215 4.973699 6.907267 2.506105 5.190310 36 H 4.819710 3.961408 5.432205 3.116267 5.134222 37 H 3.893105 4.681878 7.064349 3.834962 5.915762 38 H 5.159781 4.537323 6.322839 0.973340 2.547311 39 H 6.417852 4.489265 4.494917 2.347515 3.911814 40 H 6.950565 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426266 42 H 5.674309 2.965054 5.834123 4.872585 2.128720 43 H 2.451872 6.814878 11.087165 6.080671 6.626960 44 H 7.964905 5.994913 6.593048 4.683887 3.127289 45 H 4.425597 8.703534 12.638376 6.989371 8.069715 46 H 4.903157 7.429063 10.097018 3.920045 6.111451 47 H 6.776310 10.866644 14.499142 8.468257 9.795834 48 H 7.116036 9.895909 12.363536 6.198648 8.278732 6 7 8 9 10 6 N 0.000000 7 N 5.223234 0.000000 8 N 7.046959 2.253966 0.000000 9 N 7.614295 10.952276 13.042362 0.000000 10 C 3.211719 2.970012 4.411937 10.371314 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587153 2.427380 3.601532 10.452328 1.547717 13 C 4.647121 3.294493 4.151127 11.795453 1.531810 14 C 2.991764 5.402369 6.896303 10.060847 2.546498 15 C 1.296017 4.945619 6.474986 8.868799 2.534197 16 C 5.513742 4.081599 4.241379 12.908643 2.561756 17 C 5.450166 3.621608 4.528091 12.159084 2.551089 18 C 1.380554 6.096132 7.849076 6.862729 4.403866 19 C 6.839343 4.972245 4.701317 14.199111 3.854723 20 C 6.787392 4.590339 4.962800 13.509882 3.842218 21 C 6.098045 2.198852 1.322498 12.509067 3.526192 22 C 2.315601 6.491674 7.944685 7.762489 4.759476 23 C 7.360848 5.159136 5.023231 14.444959 4.320940 24 C 2.460230 6.870983 8.786249 5.387843 5.524916 25 C 6.530409 1.322040 1.355434 12.104220 4.072654 26 C 3.739475 8.069614 9.897496 4.831486 6.813941 27 C 2.841034 6.692343 8.789077 4.832756 5.585361 28 C 4.877479 8.960701 10.877329 3.508941 7.919121 29 C 4.225321 7.738719 9.876013 3.509230 6.886104 30 C 5.070406 8.811924 10.866734 2.596025 7.949340 31 C 6.474458 9.970836 12.051352 1.157967 9.279340 32 H 3.328552 4.934365 5.913737 10.940660 2.140959 33 H 3.029951 2.720540 4.205144 9.479860 2.159224 34 H 3.991374 3.302339 3.914612 11.058659 2.200556 35 H 2.749350 5.335503 7.093304 9.268001 2.809224 36 H 4.031429 5.490586 6.787795 11.021975 2.768255 37 H 3.215768 6.408762 7.849078 10.085398 3.494241 38 H 3.796416 2.055598 4.153758 9.735475 1.936663 39 H 5.212439 3.579644 4.910893 11.445194 2.724058 40 H 7.582257 5.775348 5.182109 15.049430 4.715371 41 H 7.523888 5.205749 5.608534 13.909834 4.717778 42 H 6.396963 3.226252 2.154750 13.064681 3.916319 43 H 3.358377 7.322014 8.671743 7.725778 5.769952 44 H 7.264297 2.101882 2.150719 12.353737 4.910881 45 H 4.092175 8.462229 10.132058 5.635999 7.099722 46 H 2.467982 5.925999 8.085045 5.652460 4.800956 47 H 5.842493 9.918319 11.772722 3.488053 8.900772 48 H 4.860677 7.885930 10.086393 3.488010 7.220030 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167946 3.064737 1.393537 3.845118 4.493061 17 C 3.547197 3.661639 1.395470 3.582552 4.888082 18 C 3.670710 4.420339 5.879360 4.269417 2.216285 19 C 4.441564 4.372761 2.449539 4.858490 5.828236 20 C 4.721720 4.817097 2.436700 4.643150 6.143973 21 C 4.797850 2.528162 3.431140 6.003458 5.391953 22 C 3.914168 4.502745 6.160764 4.777125 2.434822 23 C 5.056457 5.074942 2.789130 5.164610 6.511824 24 C 4.939292 5.566526 7.018209 5.311178 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158897 6.712925 8.315881 6.568165 4.720259 27 C 5.223217 5.816170 7.022159 5.362452 4.126418 28 C 7.353572 7.851418 9.420742 7.641896 5.971162 29 C 6.586487 7.097442 8.296156 6.629212 5.512085 30 C 7.536129 8.018115 9.411341 7.667373 6.300801 31 C 8.920025 9.355784 10.719829 8.979306 7.721008 32 H 1.095088 2.808348 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897963 4.203897 3.029690 35 H 2.159931 4.169752 3.512951 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227088 2.448620 2.687790 3.764325 3.749626 39 H 3.732508 3.917608 2.133169 3.573581 4.907360 40 H 5.160207 5.044359 3.426037 5.651277 6.478723 41 H 5.602448 5.736747 3.423540 5.338561 6.998338 42 H 4.941579 2.861129 3.751497 6.230562 5.525950 43 H 4.949067 5.360520 7.157286 5.826016 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334240 6.884690 8.582891 6.862512 4.839437 46 H 4.577702 5.205736 6.170119 4.620071 3.725571 47 H 8.291236 8.760334 10.408976 8.610946 6.866598 48 H 7.057946 7.533826 8.547123 6.969620 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632400 6.767388 0.000000 19 C 1.383851 2.789462 7.989870 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400271 4.187296 6.864890 4.128037 4.807170 22 C 6.649522 7.246361 1.368322 8.004914 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908633 7.745527 1.475054 9.256223 9.116742 25 C 4.532543 4.156452 7.381303 5.129667 4.788939 26 C 9.123756 9.106409 2.508176 10.485431 10.473442 27 C 8.096056 7.515085 2.483991 9.392812 8.887787 28 C 10.319322 10.100440 3.778965 11.672535 11.478993 29 C 9.419347 8.686441 3.763419 10.697824 10.046573 30 C 10.451220 9.912548 4.266728 11.768537 11.285602 31 C 11.805152 11.138217 5.704770 13.107084 12.500000 32 H 2.765458 3.843359 4.315227 3.984453 4.807875 33 H 4.122918 4.471166 3.654341 5.449174 5.722862 34 H 2.942333 4.211021 4.673946 4.230574 5.211019 35 H 4.556149 3.776731 4.068852 5.573178 4.937082 36 H 3.387580 2.956008 5.334729 4.162739 3.802221 37 H 4.577955 4.587849 4.291153 5.535411 5.539270 38 H 3.963754 2.855140 4.915681 5.014319 4.169084 39 H 3.354686 1.083650 6.547178 3.873072 2.148703 40 H 2.153642 3.872079 8.654293 1.082662 3.413147 41 H 3.838971 2.167445 8.869978 3.400266 1.083194 42 H 3.333095 4.694745 7.089124 3.995677 5.206052 43 H 7.564740 8.281325 2.213398 8.911515 9.543467 44 H 5.406878 4.676012 8.122765 5.876330 5.191861 45 H 9.247604 9.498317 2.735503 10.612419 10.840036 46 H 7.326601 6.549370 2.672384 8.578593 7.911238 47 H 11.255773 11.134122 4.655525 12.617840 12.511303 48 H 9.758348 8.770121 4.633547 10.981288 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757414 8.824178 0.000000 24 C 7.927916 2.536966 9.767619 0.000000 25 C 2.091005 7.699686 5.218974 8.157939 0.000000 26 C 9.012334 3.023576 11.071411 1.401236 9.323898 27 C 8.091426 3.766470 9.712861 1.400757 7.972969 28 C 10.087390 4.405307 12.173983 2.421843 10.196545 29 C 9.271317 4.947956 10.947647 2.421763 8.973178 30 C 10.203624 5.203668 12.117463 2.791819 10.036490 31 C 11.465367 6.617550 13.394551 4.229877 11.154624 32 H 4.770389 4.231082 4.836004 5.697104 5.925030 33 H 3.246458 3.814673 6.102480 4.684931 3.888324 34 H 2.643254 4.438603 5.189349 5.964128 4.134463 35 H 6.320712 4.867878 5.699432 4.859997 6.509967 36 H 5.985838 5.798788 4.305955 6.373693 6.460862 37 H 6.875732 4.679309 5.931982 5.331524 7.535597 38 H 3.771416 5.620918 5.059967 5.619235 3.252220 39 H 4.683130 7.216713 3.372613 7.354120 4.242468 40 H 4.579179 8.521103 2.162894 9.984530 5.827212 41 H 5.644780 9.388116 2.141289 9.781819 5.304564 42 H 1.081180 6.856192 4.882313 8.266449 3.151920 43 H 7.552455 1.079887 9.794432 2.941808 8.485298 44 H 3.135258 8.549817 5.752522 8.770839 1.080467 45 H 9.158497 2.728222 11.316549 2.161789 9.692085 46 H 7.445179 4.029849 8.801551 2.146367 7.210357 47 H 10.962566 5.069659 13.168883 3.406335 11.133967 48 H 9.599605 5.890138 11.099450 3.406530 9.076059 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151103 8.075789 7.530080 8.391200 33 H 5.786684 4.960792 6.884728 6.204668 7.063459 34 H 6.995803 6.430025 8.227368 7.750943 8.559128 35 H 6.180113 4.658262 7.120048 5.841354 6.973949 36 H 7.649654 6.346148 8.706531 7.581222 8.675785 37 H 6.462091 5.534617 7.555426 6.775183 7.690906 38 H 6.958595 5.260845 7.820161 6.350030 7.554622 39 H 8.744956 6.944584 9.631055 8.024001 9.310142 40 H 11.155503 10.227892 12.390991 11.559734 12.575302 41 H 11.162994 9.422669 12.094953 10.502512 11.794143 42 H 9.281074 8.591621 10.435914 9.826333 10.682663 43 H 2.917274 4.303915 4.247982 5.302293 5.277678 44 H 9.943431 8.441845 10.715177 9.332935 10.435106 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388757 3.331482 0.000000 34 H 9.937617 2.564113 1.782712 0.000000 35 H 8.222539 3.061683 4.264276 4.697653 0.000000 36 H 9.960113 2.503628 4.746093 4.523803 1.777639 37 H 9.003511 2.488680 4.907943 4.832004 1.774800 38 H 8.734661 4.038609 2.564730 3.506022 3.447965 39 H 10.467097 4.296950 4.513386 4.671070 3.444020 40 H 13.940340 4.520146 6.127557 4.696905 6.459963 41 H 12.944499 5.781695 6.577699 6.218657 5.487890 42 H 11.991194 4.678798 3.637620 2.535338 6.706577 43 H 6.619908 5.167467 4.629945 5.200456 5.930460 44 H 11.464991 6.865115 4.777783 5.186223 7.124153 45 H 4.587562 6.826814 5.993560 7.001206 6.635710 46 H 4.601497 5.589831 4.455469 5.929179 3.817597 47 H 2.673791 8.951771 7.780619 9.068269 8.134872 48 H 2.673132 8.066133 6.689319 8.290412 6.069872 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088057 4.628130 2.393977 0.000000 40 H 4.983729 6.205693 5.989705 4.955669 0.000000 41 H 4.457556 6.227718 4.728975 2.502537 4.297242 42 H 6.207345 6.992180 4.582392 5.347778 4.209564 43 H 6.843346 5.656729 6.599097 8.271668 9.361429 44 H 7.147122 8.296639 3.769570 4.603990 6.602429 45 H 7.950023 6.661759 7.479956 9.248998 11.194648 46 H 5.529026 4.944553 4.338279 5.922150 9.465323 47 H 9.687212 8.461155 8.854962 10.690881 13.299187 48 H 7.836148 7.198799 6.441526 8.002402 11.899786 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.430328 7.506901 0.000000 44 H 5.508097 4.168238 9.338724 0.000000 45 H 11.601065 9.305336 2.268882 10.390915 0.000000 46 H 8.400467 8.012780 4.772826 7.647743 4.294946 47 H 13.148231 11.264305 4.704691 11.663030 2.461864 48 H 10.447007 10.245311 6.322074 9.321153 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865439996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3163. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000515 -0.000003143 -0.000001943 2 9 0.000000394 -0.000002440 -0.000000357 3 9 -0.000000151 0.000001257 0.000000244 4 8 -0.000000250 0.000001408 0.000000610 5 7 0.000000187 -0.000001144 0.000002766 6 7 0.000000317 -0.000000213 -0.000001352 7 7 -0.000000307 0.000000380 0.000003896 8 7 -0.000000195 -0.000001179 0.000004940 9 7 -0.000000332 0.000002737 -0.000000633 10 6 0.000000083 0.000000053 0.000000186 11 6 0.000000260 -0.000000495 -0.000001587 12 6 0.000000119 -0.000001375 0.000001409 13 6 0.000000044 0.000000391 0.000000168 14 6 0.000000018 0.000001004 -0.000002790 15 6 0.000000145 -0.000001094 -0.000001573 16 6 0.000000054 -0.000000946 0.000000198 17 6 -0.000000497 0.000001955 0.000000255 18 6 0.000000397 -0.000001089 -0.000001600 19 6 0.000000062 -0.000000639 -0.000000110 20 6 -0.000000411 0.000002241 0.000000567 21 6 -0.000000069 -0.000002014 0.000003795 22 6 0.000000604 -0.000002696 -0.000001995 23 6 -0.000000127 0.000001003 0.000000091 24 6 0.000000045 -0.000000313 -0.000001336 25 6 -0.000000222 -0.000000034 0.000005164 26 6 0.000000085 -0.000001106 -0.000001766 27 6 -0.000000159 0.000001256 -0.000000626 28 6 0.000000148 -0.000000401 -0.000001315 29 6 -0.000000467 0.000002096 -0.000000703 30 6 -0.000000156 0.000001270 -0.000000975 31 6 -0.000000205 0.000002145 -0.000000769 32 1 0.000000317 -0.000001429 -0.000002002 33 1 0.000000122 -0.000001434 0.000001567 34 1 0.000000323 -0.000002631 0.000000982 35 1 -0.000000155 0.000002024 -0.000002412 36 1 -0.000000089 0.000001483 -0.000002799 37 1 0.000000145 0.000000682 -0.000004039 38 1 -0.000000373 0.000001566 0.000001849 39 1 -0.000000471 0.000002922 0.000000683 40 1 0.000000275 -0.000001625 -0.000000257 41 1 -0.000000561 0.000003477 0.000000748 42 1 0.000000243 -0.000003200 0.000003314 43 1 0.000000698 -0.000003734 -0.000001861 44 1 -0.000000538 0.000001023 0.000006067 45 1 0.000000532 -0.000002358 -0.000002138 46 1 -0.000000221 0.000001958 -0.000000568 47 1 0.000000304 -0.000000973 -0.000001763 48 1 -0.000000482 0.000003372 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000066 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 75 88 DE= -1.27D-11 DEPred=-8.45D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00208 0.00306 0.00458 0.00556 Eigenvalues --- 0.00645 0.00947 0.01274 0.01492 0.01516 Eigenvalues --- 0.01635 0.01829 0.01951 0.02095 0.02105 Eigenvalues --- 0.02148 0.02155 0.02187 0.02194 0.02200 Eigenvalues --- 0.02203 0.02208 0.02215 0.02239 0.02260 Eigenvalues --- 0.02273 0.02275 0.02284 0.02323 0.02496 Eigenvalues --- 0.02512 0.02618 0.02736 0.02876 0.04084 Eigenvalues --- 0.04871 0.05179 0.05322 0.05641 0.05690 Eigenvalues --- 0.05725 0.05852 0.06841 0.07003 0.07186 Eigenvalues --- 0.07813 0.08435 0.08748 0.09255 0.12358 Eigenvalues --- 0.14744 0.14988 0.15446 0.15947 0.15991 Eigenvalues --- 0.15998 0.16000 0.16002 0.16008 0.16013 Eigenvalues --- 0.16029 0.16061 0.16097 0.16307 0.17250 Eigenvalues --- 0.17607 0.19401 0.20630 0.21345 0.22053 Eigenvalues --- 0.22525 0.22748 0.23325 0.23899 0.24121 Eigenvalues --- 0.24329 0.24518 0.24886 0.24943 0.25065 Eigenvalues --- 0.25307 0.25819 0.25983 0.27049 0.27864 Eigenvalues --- 0.28304 0.29014 0.29655 0.30909 0.31695 Eigenvalues --- 0.32663 0.33901 0.34006 0.34124 0.34568 Eigenvalues --- 0.34576 0.34628 0.34817 0.35043 0.35239 Eigenvalues --- 0.35474 0.35524 0.35545 0.35603 0.35654 Eigenvalues --- 0.35694 0.35728 0.35961 0.36112 0.36384 Eigenvalues --- 0.37227 0.40365 0.40855 0.42178 0.42705 Eigenvalues --- 0.43057 0.43491 0.44325 0.45990 0.46283 Eigenvalues --- 0.46746 0.46970 0.47322 0.47513 0.47654 Eigenvalues --- 0.48090 0.49267 0.49992 0.50941 0.52616 Eigenvalues --- 0.52971 0.53453 0.54968 0.56614 0.60865 Eigenvalues --- 0.63777 0.66399 1.30316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-8.97617602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45696 0.54304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 0.00000 -0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 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1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 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2.13952 0.00000 -0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 -0.00000 0.00000 1.92133 A58 2.10997 -0.00000 -0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 -0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 0.00000 -0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 -0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 -0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 -0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 -0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 -0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 -0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 -0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 -0.00000 -0.00000 -0.00000 -1.02038 D11 1.05646 -0.00000 -0.00000 -0.00000 -0.00000 1.05646 D12 3.12622 -0.00000 -0.00000 -0.00000 -0.00000 3.12622 D13 1.96552 -0.00000 -0.00000 -0.00000 -0.00001 1.96552 D14 -2.24082 -0.00000 -0.00000 -0.00000 -0.00001 -2.24083 D15 -0.17106 -0.00000 -0.00000 -0.00000 -0.00001 -0.17107 D16 -0.02011 0.00000 -0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00000 0.00000 -3.01893 D19 0.12949 -0.00000 0.00000 0.00000 0.00000 0.12949 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13477 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 0.00000 -3.13262 D28 -0.00733 0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D30 -0.92498 -0.00000 -0.00000 -0.00000 -0.00000 -0.92498 D31 1.22746 -0.00000 -0.00000 -0.00000 -0.00000 1.22746 D32 -3.00605 -0.00000 -0.00000 -0.00000 -0.00000 -3.00606 D33 -2.99103 -0.00000 -0.00000 -0.00000 -0.00001 -2.99103 D34 -0.83859 -0.00000 -0.00000 -0.00000 -0.00001 -0.83859 D35 1.21108 -0.00000 -0.00000 -0.00000 -0.00000 1.21108 D36 1.16895 -0.00000 -0.00000 -0.00000 -0.00000 1.16895 D37 -2.96179 -0.00000 -0.00000 -0.00000 -0.00000 -2.96180 D38 -0.91212 -0.00000 -0.00000 -0.00000 -0.00000 -0.91212 D39 1.29118 -0.00000 -0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 -0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 -0.00000 -0.00000 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-3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.916865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755240 -1.554354 2.612629 2 9 0 -3.554119 -0.918796 1.742590 3 9 0 -6.940524 -0.985295 -1.485701 4 8 0 -0.784108 0.303350 -1.225292 5 7 0 -2.199504 2.004266 0.782282 6 7 0 1.568158 -1.038730 0.239119 7 7 0 -1.991307 2.741585 -0.328021 8 7 0 -3.824413 3.467260 0.764445 9 7 0 8.693715 0.786707 -1.728543 10 6 0 -1.506142 -0.181068 -0.119003 11 6 0 -0.868123 -1.540043 0.288640 12 6 0 -1.384188 0.833184 1.043687 13 6 0 -2.976521 -0.397992 -0.489640 14 6 0 -0.782409 -2.491844 -0.907149 15 6 0 0.497510 -1.352329 0.898684 16 6 0 -3.934372 -0.761390 0.455034 17 6 0 -3.421641 -0.240877 -1.802850 18 6 0 2.667408 -0.934151 1.067759 19 6 0 -5.270288 -0.964717 0.156654 20 6 0 -4.753920 -0.436075 -2.156047 21 6 0 -3.301427 2.439493 1.411887 22 6 0 2.413741 -1.175985 2.390435 23 6 0 -5.653364 -0.794685 -1.165206 24 6 0 3.972008 -0.574264 0.481004 25 6 0 -2.989431 3.607829 -0.293972 26 6 0 5.156447 -0.667238 1.223920 27 6 0 4.031460 -0.129881 -0.846064 28 6 0 6.373277 -0.316060 0.661465 29 6 0 5.243972 0.222293 -1.419665 30 6 0 6.418315 0.130994 -0.664616 31 6 0 7.678734 0.494218 -1.254044 32 1 0 -1.521183 -1.971799 1.054354 33 1 0 -0.339236 1.142144 1.125864 34 1 0 -1.713655 0.407233 1.991279 35 1 0 -0.121850 -2.072973 -1.666958 36 1 0 -1.771661 -2.649975 -1.342621 37 1 0 -0.383945 -3.456920 -0.587182 38 1 0 -1.023635 1.239265 -1.343955 39 1 0 -2.696344 0.033182 -2.559906 40 1 0 -5.980226 -1.242394 0.925446 41 1 0 -5.096603 -0.315106 -3.176460 42 1 0 -3.669016 1.986766 2.322307 43 1 0 3.092690 -1.145310 3.229627 44 1 0 -3.111413 4.364579 -1.055456 45 1 0 5.134142 -1.027987 2.246482 46 1 0 3.114017 -0.062575 -1.418711 47 1 0 7.288006 -0.391158 1.238465 48 1 0 5.287323 0.568436 -2.446218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442013 0.000000 3 F 8.737558 4.679105 0.000000 4 O 4.533243 4.239684 6.295226 0.000000 5 N 4.974381 3.361765 6.046362 2.987778 0.000000 6 N 2.561299 5.339712 8.681908 3.078771 4.873410 7 N 5.886088 4.486446 6.302746 2.864859 1.348984 8 N 7.043126 4.501923 5.882054 4.817970 2.186550 9 N 9.345894 12.843946 15.736213 9.503474 11.244951 10 C 3.802837 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116808 6.350597 2.386869 3.818165 12 C 3.569183 2.875151 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953744 4.144632 6.366066 2.813241 5.007729 15 C 1.744948 4.161228 7.819485 2.982464 4.307454 16 C 5.222688 1.351728 3.585183 3.725765 3.281115 17 C 6.218361 3.612100 3.610717 2.754330 3.635546 18 C 2.535283 6.258037 9.941586 4.324633 5.692330 19 C 6.533489 2.337207 2.342529 4.862467 4.316942 20 C 7.371679 4.107543 2.352072 4.143967 4.595006 21 C 5.818002 3.383980 5.776523 4.225484 1.341662 22 C 1.715563 6.008427 10.127342 5.048579 5.829424 23 C 7.477924 3.588525 1.340086 4.991888 4.853451 24 C 3.981457 7.638906 11.095956 5.128576 6.695308 25 C 7.008496 4.995676 6.174799 4.080489 2.086557 26 C 4.699586 8.729619 12.400803 6.498528 7.838494 27 C 4.972454 8.053851 11.023851 4.849865 6.784615 28 C 6.074763 10.004264 13.502425 7.427764 8.882065 29 C 6.290038 9.418510 12.244369 6.031757 7.964253 30 C 6.756563 10.312426 13.430520 7.226269 8.936972 31 C 8.190395 11.711251 14.695759 8.465043 10.198355 32 H 2.790087 2.390672 6.065833 3.303992 4.042677 33 H 3.267943 3.868241 7.411023 2.535630 2.078918 34 H 3.213929 2.281996 6.430295 3.349803 2.061125 35 H 4.399218 4.973692 6.907258 2.506106 5.190309 36 H 4.819711 3.961396 5.432198 3.116272 5.134221 37 H 3.893108 4.681871 7.064346 3.834963 5.915762 38 H 5.159773 4.537326 6.322842 0.973340 2.547308 39 H 6.417851 4.489266 4.494917 2.347516 3.911808 40 H 6.950569 2.580395 2.608046 5.832208 4.985495 41 H 8.324264 5.190448 2.589954 4.773590 5.426262 42 H 5.674316 2.965056 5.834110 4.872581 2.128720 43 H 2.451872 6.814885 11.087169 6.080665 6.626964 44 H 7.964899 5.994923 6.593054 4.683885 3.127289 45 H 4.425597 8.703546 12.638377 6.989375 8.069746 46 H 4.903155 7.429063 10.097014 3.920037 6.111441 47 H 6.776311 10.866656 14.499143 8.468262 9.795867 48 H 7.116034 9.895911 12.363531 6.198645 8.278732 6 7 8 9 10 6 N 0.000000 7 N 5.223239 0.000000 8 N 7.046966 2.253966 0.000000 9 N 7.614294 10.952292 13.042388 0.000000 10 C 3.211721 2.970013 4.411934 10.371321 0.000000 11 C 2.487817 4.469245 5.834306 10.045474 1.555652 12 C 3.587163 2.427380 3.601532 10.452347 1.547717 13 C 4.647122 3.294497 4.151123 11.795457 1.531810 14 C 2.991762 5.402370 6.896299 10.060841 2.546497 15 C 1.296017 4.945619 6.474988 8.868798 2.534197 16 C 5.513744 4.081606 4.241381 12.908648 2.561756 17 C 5.450165 3.621609 4.528080 12.159083 2.551089 18 C 1.380554 6.096135 7.849087 6.862728 4.403868 19 C 6.839344 4.972253 4.701317 14.199114 3.854723 20 C 6.787392 4.590341 4.962790 13.509880 3.842218 21 C 6.098055 2.198853 1.322498 12.509094 3.526189 22 C 2.315601 6.491672 7.944692 7.762488 4.759477 23 C 7.360847 5.159142 5.023225 14.444959 4.320940 24 C 2.460230 6.870990 8.786264 5.387843 5.524920 25 C 6.530414 1.322039 1.355434 12.104240 4.072653 26 C 3.739472 8.069633 9.897527 4.831486 6.813948 27 C 2.841036 6.692339 8.789079 4.832756 5.585362 28 C 4.877478 8.960722 10.877361 3.508941 7.919128 29 C 4.225323 7.738720 9.876019 3.509230 6.886106 30 C 5.070405 8.811937 10.866755 2.596025 7.949345 31 C 6.474457 9.970851 12.051376 1.157967 9.279346 32 H 3.328551 4.934366 5.913737 10.940659 2.140959 33 H 3.029964 2.720539 4.205145 9.479883 2.159224 34 H 3.991387 3.302339 3.914612 11.058681 2.200556 35 H 2.749349 5.335503 7.093298 9.267997 2.809223 36 H 4.031427 5.490590 6.787789 11.021970 2.768256 37 H 3.215762 6.408763 7.849075 10.085385 3.494241 38 H 3.796416 2.055596 4.153754 9.735483 1.936663 39 H 5.212438 3.579641 4.910880 11.445191 2.724058 40 H 7.582258 5.775357 5.182113 15.049434 4.715371 41 H 7.523886 5.205750 5.608520 13.909829 4.717778 42 H 6.396975 3.226252 2.154750 13.064710 3.916315 43 H 3.358377 7.322011 8.671750 7.725776 5.769952 44 H 7.264300 2.101882 2.150719 12.353755 4.910881 45 H 4.092171 8.462255 10.132097 5.636000 7.099729 46 H 2.467987 5.925982 8.085031 5.652460 4.800953 47 H 5.842491 9.918347 11.772763 3.488053 8.900780 48 H 4.860680 7.885923 10.086390 3.488010 7.220031 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061480 0.000000 15 C 1.507429 2.887607 3.860970 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845112 4.493062 17 C 3.547198 3.661638 1.395470 3.582552 4.888083 18 C 3.670709 4.420349 5.879361 4.269415 2.216285 19 C 4.441563 4.372762 2.449539 4.858483 5.828237 20 C 4.721722 4.817095 2.436700 4.643149 6.143974 21 C 4.797849 2.528162 3.431135 6.003454 5.391957 22 C 3.914168 4.502750 6.160765 4.777125 2.434822 23 C 5.056457 5.074941 2.789130 5.164605 6.511824 24 C 4.939292 5.566540 7.018211 5.311174 3.584967 25 C 5.598211 3.473441 4.010617 6.515592 6.179348 26 C 6.158894 6.712947 8.315885 6.568154 4.720257 27 C 5.223219 5.816176 7.022159 5.362456 4.126419 28 C 7.353570 7.851440 9.420746 7.641886 5.971161 29 C 6.586489 7.097450 8.296156 6.629214 5.512085 30 C 7.536129 8.018131 9.411343 7.667367 6.300801 31 C 8.920025 9.355802 10.719832 8.979301 7.721008 32 H 1.095088 2.808346 2.641741 2.159567 2.117332 33 H 2.859159 1.092764 3.455017 4.187531 2.640861 34 H 2.721357 1.089914 2.897961 4.203897 3.029697 35 H 2.159931 4.169753 3.512945 1.090458 2.735956 36 H 2.170102 4.239929 2.692711 1.092365 3.443322 37 H 2.162385 4.697362 4.010985 1.092027 2.722878 38 H 3.227088 2.448619 2.687791 3.764327 3.749622 39 H 3.732511 3.917606 2.133169 3.573585 4.907360 40 H 5.160205 5.044360 3.426037 5.651269 6.478724 41 H 5.602449 5.736745 3.423540 5.338561 6.998338 42 H 4.941577 2.861129 3.751489 6.230557 5.525956 43 H 4.949067 5.360524 7.157287 5.826017 3.494441 44 H 6.457825 4.456508 4.797960 7.242706 7.037472 45 H 6.334235 6.884715 8.582897 6.862496 4.839434 46 H 4.577706 5.205732 6.170116 4.620084 3.725573 47 H 8.291233 8.760360 10.408982 8.610932 6.866596 48 H 7.057949 7.533830 8.547122 6.969626 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632403 6.767388 0.000000 19 C 1.383851 2.789462 7.989873 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400271 4.187286 6.864903 4.128034 4.807159 22 C 6.649527 7.246361 1.368321 8.004918 8.520172 23 C 2.362461 2.386186 8.616312 1.386713 1.385411 24 C 7.908637 7.745527 1.475054 9.256225 9.116740 25 C 4.532549 4.156447 7.381309 5.129673 4.788936 26 C 9.123762 9.106410 2.508175 10.485435 10.473441 27 C 8.096057 7.515083 2.483990 9.392812 8.887784 28 C 10.319329 10.100441 3.778964 11.672540 11.478993 29 C 9.419348 8.686438 3.763419 10.697824 10.046569 30 C 10.451224 9.912547 4.266727 11.768539 11.285600 31 C 11.805157 11.138217 5.704769 13.107087 12.499997 32 H 2.765457 3.843364 4.315227 3.984454 4.807879 33 H 4.122918 4.471166 3.654352 5.449174 5.722861 34 H 2.942331 4.211018 4.673961 4.230572 5.211016 35 H 4.556141 3.776726 4.068851 5.573169 4.937075 36 H 3.387570 2.956011 5.334727 4.162729 3.802221 37 H 4.577950 4.587851 4.291147 5.535406 5.539270 38 H 3.963756 2.855141 4.915679 5.014321 4.169086 39 H 3.354686 1.083650 6.547176 3.873072 2.148703 40 H 2.153642 3.872079 8.654296 1.082662 3.413147 41 H 3.838971 2.167445 8.869977 3.400266 1.083194 42 H 3.333089 4.694732 7.089141 3.995669 5.206038 43 H 7.564745 8.281325 2.213398 8.911520 9.543469 44 H 5.406885 4.676009 8.122768 5.876338 5.191860 45 H 9.247611 9.498319 2.735502 10.612425 10.840036 46 H 7.326599 6.549365 2.672384 8.578590 7.911233 47 H 11.255781 11.134124 4.655525 12.617846 12.511303 48 H 9.758348 8.770117 4.633547 10.981286 10.095533 21 22 23 24 25 21 C 0.000000 22 C 6.833182 0.000000 23 C 4.757407 8.824180 0.000000 24 C 7.927934 2.536966 9.767619 0.000000 25 C 2.091005 7.699687 5.218977 8.157948 0.000000 26 C 9.012365 3.023577 11.071413 1.401236 9.323921 27 C 8.091431 3.766468 9.712859 1.400757 7.972966 28 C 10.087422 4.405307 12.173984 2.421843 10.196571 29 C 9.271327 4.947954 10.947645 2.421763 8.973180 30 C 10.203647 5.203667 12.117463 2.791818 10.036505 31 C 11.465392 6.617549 13.394551 4.229877 11.154642 32 H 4.770387 4.231082 4.836007 5.697103 5.925030 33 H 3.246459 3.814675 6.102480 4.684947 3.888324 34 H 2.643255 4.438615 5.189346 5.964145 4.134464 35 H 6.320707 4.867879 5.699423 4.859995 6.509963 36 H 5.985831 5.798788 4.305949 6.373690 6.460862 37 H 6.875730 4.679307 5.931980 5.331516 7.535595 38 H 3.771411 5.620913 5.059969 5.619236 3.252216 39 H 4.683118 7.216712 3.372613 7.354117 4.242459 40 H 4.579179 8.521109 2.162894 9.984533 5.827221 41 H 5.644768 9.388115 2.141289 9.781816 5.304558 42 H 1.081180 6.856207 4.882300 8.266470 3.151920 43 H 7.552465 1.079887 9.794436 2.941807 8.485298 44 H 3.135258 8.549815 5.752527 8.770845 1.080467 45 H 9.158536 2.728225 11.316552 2.161789 9.692117 46 H 7.445170 4.029846 8.801547 2.146367 7.210339 47 H 10.962607 5.069660 13.168885 3.406335 11.134000 48 H 9.599607 5.890136 11.099447 3.406530 9.076052 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438059 32 H 6.805980 6.151105 8.075786 7.530082 8.391199 33 H 5.786710 4.960800 6.884755 6.204680 7.063480 34 H 6.995829 6.430035 8.227394 7.750955 8.559148 35 H 6.180104 4.658268 7.120040 5.841357 6.973946 36 H 7.649644 6.346153 8.706522 7.581225 8.675782 37 H 6.462071 5.534619 7.555406 6.775182 7.690895 38 H 6.958603 5.260841 7.820170 6.350029 7.554627 39 H 8.744955 6.944579 9.631054 8.023997 9.310139 40 H 11.155509 10.227893 12.390997 11.559736 12.575306 41 H 11.162992 9.422664 12.094950 10.502506 11.794139 42 H 9.281109 8.591630 10.435950 9.826346 10.682690 43 H 2.917277 4.303911 4.247983 5.302289 5.277676 44 H 9.943452 8.441839 10.715201 9.332933 10.435119 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388779 3.331479 0.000000 34 H 9.937638 2.564111 1.782712 0.000000 35 H 8.222535 3.061683 4.264281 4.697655 0.000000 36 H 9.960108 2.503627 4.746095 4.523801 1.777639 37 H 9.003499 2.488681 4.907944 4.832004 1.774800 38 H 8.734667 4.038609 2.564730 3.506022 3.447966 39 H 10.467094 4.296955 4.513385 4.671068 3.444018 40 H 13.940344 4.520146 6.127557 4.696904 6.459953 41 H 12.944494 5.781700 6.577698 6.218653 5.487883 42 H 11.991223 4.678795 3.637623 2.535339 6.706572 43 H 6.619906 5.167468 4.629945 5.200466 5.930462 44 H 11.465007 6.865116 4.777782 5.186223 7.124149 45 H 4.587563 6.826808 5.993590 7.001236 6.635696 46 H 4.601497 5.589836 4.455465 5.929179 3.817613 47 H 2.673791 8.951767 7.780651 9.068300 8.134861 48 H 2.673132 8.066136 6.689326 8.290419 6.069880 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960521 4.799589 0.000000 39 H 3.088066 4.628135 2.393977 0.000000 40 H 4.983717 6.205686 5.989708 4.955669 0.000000 41 H 4.457558 6.227720 4.728976 2.502537 4.297242 42 H 6.207336 6.992177 4.582388 5.347765 4.209559 43 H 6.843346 5.656728 6.599090 8.271666 9.361437 44 H 7.147123 8.296638 3.769567 4.603982 6.602440 45 H 7.950008 6.661731 7.479966 9.248997 11.194655 46 H 5.529040 4.944568 4.338265 5.922144 9.465322 47 H 9.687199 8.461130 8.854974 10.690880 13.299195 48 H 7.836157 7.198804 6.441521 8.002396 11.899785 41 42 43 44 45 41 H 0.000000 42 H 6.129687 0.000000 43 H 10.430328 7.506917 0.000000 44 H 5.508094 4.168238 9.338721 0.000000 45 H 11.601063 9.305379 2.268891 10.390945 0.000000 46 H 8.400461 8.012775 4.772821 7.647720 4.294946 47 H 13.148228 11.264350 4.704694 11.663062 2.461865 48 H 10.447001 10.245316 6.322070 9.321141 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617843 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862384501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1663 1502. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000713 -0.000003151 -0.000001927 2 9 0.000000387 -0.000002408 -0.000000344 3 9 -0.000000231 0.000001271 0.000000234 4 8 -0.000000311 0.000001421 0.000000671 5 7 -0.000000134 -0.000001144 0.000003111 6 7 0.000000024 -0.000000207 -0.000001592 7 7 -0.000000207 0.000000091 0.000003802 8 7 -0.000000057 -0.000001313 0.000005153 9 7 -0.000000406 0.000002766 -0.000000573 10 6 -0.000000062 -0.000000035 0.000000152 11 6 0.000000085 -0.000000420 -0.000001621 12 6 0.000000119 -0.000001401 0.000001376 13 6 -0.000000131 0.000000344 0.000000161 14 6 0.000000015 0.000001034 -0.000002822 15 6 0.000000331 -0.000001083 -0.000001628 16 6 0.000000149 -0.000000847 -0.000000224 17 6 -0.000000190 0.000001907 0.000000657 18 6 0.000000075 -0.000001136 -0.000001533 19 6 0.000000204 -0.000000602 0.000000015 20 6 -0.000000374 0.000002257 0.000000466 21 6 0.000000146 -0.000001998 0.000003707 22 6 0.000000537 -0.000002832 -0.000001592 23 6 -0.000000233 0.000000949 0.000000246 24 6 0.000000194 -0.000000294 -0.000001367 25 6 -0.000000477 0.000000238 0.000005116 26 6 0.000000450 -0.000001136 -0.000001619 27 6 -0.000000152 0.000001354 -0.000000956 28 6 0.000000169 -0.000000299 -0.000001598 29 6 -0.000000133 0.000002120 -0.000000568 30 6 -0.000000112 0.000001292 -0.000000971 31 6 -0.000000415 0.000002052 -0.000000687 32 1 0.000000395 -0.000001429 -0.000002034 33 1 0.000000135 -0.000001415 0.000001582 34 1 0.000000358 -0.000002555 0.000000896 35 1 -0.000000173 0.000001997 -0.000002380 36 1 -0.000000028 0.000001491 -0.000002777 37 1 0.000000152 0.000000662 -0.000004038 38 1 -0.000000332 0.000001534 0.000001798 39 1 -0.000000496 0.000002891 0.000000664 40 1 0.000000249 -0.000001601 -0.000000289 41 1 -0.000000610 0.000003474 0.000000657 42 1 0.000000338 -0.000003094 0.000003169 43 1 0.000000686 -0.000003737 -0.000001881 44 1 -0.000000518 0.000001030 0.000006015 45 1 0.000000485 -0.000002370 -0.000002124 46 1 -0.000000308 0.000001942 -0.000000554 47 1 0.000000224 -0.000000976 -0.000001773 48 1 -0.000000531 0.000003365 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006015 RMS 0.000001654 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 0.000000046 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 75 89 DE= -2.32D-11 DEPred=-4.92D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00113 0.00206 0.00325 0.00462 0.00539 Eigenvalues --- 0.00631 0.00940 0.01272 0.01495 0.01516 Eigenvalues --- 0.01637 0.01830 0.01949 0.02095 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02193 0.02201 Eigenvalues --- 0.02203 0.02209 0.02216 0.02238 0.02259 Eigenvalues --- 0.02273 0.02276 0.02284 0.02321 0.02497 Eigenvalues --- 0.02512 0.02616 0.02750 0.02891 0.04078 Eigenvalues --- 0.04890 0.05181 0.05320 0.05642 0.05687 Eigenvalues --- 0.05724 0.05853 0.06826 0.07006 0.07122 Eigenvalues --- 0.07807 0.08425 0.08744 0.09272 0.12324 Eigenvalues --- 0.14745 0.15111 0.15406 0.15945 0.15990 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16027 0.16061 0.16098 0.16305 0.17256 Eigenvalues --- 0.17575 0.19360 0.20615 0.21544 0.22049 Eigenvalues --- 0.22551 0.22750 0.23309 0.23891 0.24116 Eigenvalues --- 0.24324 0.24514 0.24890 0.24959 0.25084 Eigenvalues --- 0.25297 0.25814 0.25972 0.27070 0.27867 Eigenvalues --- 0.28370 0.28990 0.29673 0.30938 0.31713 Eigenvalues --- 0.32661 0.33911 0.34059 0.34129 0.34571 Eigenvalues --- 0.34576 0.34642 0.34819 0.35046 0.35254 Eigenvalues --- 0.35473 0.35531 0.35540 0.35601 0.35661 Eigenvalues --- 0.35692 0.35728 0.35960 0.36114 0.36404 Eigenvalues --- 0.37228 0.40373 0.40950 0.42209 0.42699 Eigenvalues --- 0.43085 0.43519 0.44341 0.46013 0.46281 Eigenvalues --- 0.46745 0.46976 0.47320 0.47506 0.47657 Eigenvalues --- 0.48095 0.49329 0.49969 0.50908 0.52621 Eigenvalues --- 0.52960 0.53429 0.54973 0.56609 0.60851 Eigenvalues --- 0.63773 0.66523 1.30293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.01885119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73309 0.26691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 -0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 -0.00000 0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 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3.13992 D116 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.205392D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554367 2.612624 2 9 0 -3.554117 -0.918789 1.742590 3 9 0 -6.940527 -0.985286 -1.485696 4 8 0 -0.784109 0.303345 -1.225298 5 7 0 -2.199497 2.004264 0.782282 6 7 0 1.568157 -1.038733 0.239117 7 7 0 -1.991306 2.741581 -0.328023 8 7 0 -3.824401 3.467264 0.764456 9 7 0 8.693712 0.786722 -1.728535 10 6 0 -1.506141 -0.181071 -0.119007 11 6 0 -0.868124 -1.540047 0.288634 12 6 0 -1.384183 0.833180 1.043683 13 6 0 -2.976521 -0.397991 -0.489642 14 6 0 -0.782411 -2.491847 -0.907156 15 6 0 0.497508 -1.352336 0.898680 16 6 0 -3.934372 -0.761385 0.455034 17 6 0 -3.421643 -0.240878 -1.802851 18 6 0 2.667406 -0.934156 1.067757 19 6 0 -5.270289 -0.964709 0.156657 20 6 0 -4.753923 -0.436074 -2.156045 21 6 0 -3.301414 2.439495 1.411894 22 6 0 2.413738 -1.175996 2.390433 23 6 0 -5.653367 -0.794679 -1.165203 24 6 0 3.972006 -0.574265 0.481004 25 6 0 -2.989426 3.607829 -0.293967 26 6 0 5.156442 -0.667219 1.223927 27 6 0 4.031460 -0.129898 -0.846069 28 6 0 6.373271 -0.316038 0.661474 29 6 0 5.243973 0.222280 -1.419668 30 6 0 6.418313 0.131000 -0.664613 31 6 0 7.678731 0.494229 -1.254038 32 1 0 -1.521185 -1.971803 1.054347 33 1 0 -0.339230 1.142139 1.125856 34 1 0 -1.713646 0.407229 1.991276 35 1 0 -0.121850 -2.072977 -1.666963 36 1 0 -1.771662 -2.649975 -1.342630 37 1 0 -0.383950 -3.456924 -0.587190 38 1 0 -1.023636 1.239260 -1.343961 39 1 0 -2.696346 0.033177 -2.559908 40 1 0 -5.980227 -1.242383 0.925451 41 1 0 -5.096608 -0.315106 -3.176459 42 1 0 -3.668998 1.986770 2.322318 43 1 0 3.092687 -1.145324 3.229626 44 1 0 -3.111411 4.364579 -1.055451 45 1 0 5.134136 -1.027954 2.246494 46 1 0 3.114020 -0.062607 -1.418721 47 1 0 7.287999 -0.391120 1.238479 48 1 0 5.287325 0.568410 -2.446226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442011 0.000000 3 F 8.737556 4.679105 0.000000 4 O 4.533247 4.239684 6.295226 0.000000 5 N 4.974381 3.361760 6.046363 2.987779 0.000000 6 N 2.561299 5.339711 8.681909 3.078772 4.873405 7 N 5.886092 4.486439 6.302741 2.864860 1.348984 8 N 7.043124 4.501918 5.882060 4.817974 2.186549 9 N 9.345894 12.843940 15.736214 9.503473 11.244938 10 C 3.802839 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569184 2.875149 6.370051 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827081 14 C 3.953743 4.144638 6.366069 2.813240 5.007729 15 C 1.744948 4.161228 7.819485 2.982466 4.307453 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218360 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258034 9.941585 4.324635 5.692324 19 C 6.533487 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107543 2.352072 4.143966 4.595009 21 C 5.817999 3.383976 5.776530 4.225487 1.341662 22 C 1.715563 6.008424 10.127341 5.048582 5.829421 23 C 7.477922 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638903 11.095956 5.128576 6.695300 25 C 7.008498 4.995669 6.174797 4.080491 2.086557 26 C 4.699586 8.729613 12.400802 6.498526 7.838477 27 C 4.972455 8.053850 11.023853 4.849868 6.784616 28 C 6.074763 10.004257 13.502424 7.427761 8.882047 29 C 6.290039 9.418509 12.244371 6.031759 7.964251 30 C 6.756564 10.312422 13.430520 7.226268 8.936961 31 C 8.190395 11.711246 14.695759 8.465041 10.198343 32 H 2.790086 2.390676 6.065831 3.303992 4.042677 33 H 3.267947 3.868241 7.411024 2.535629 2.078918 34 H 3.213926 2.281996 6.430297 3.349802 2.061125 35 H 4.399216 4.973697 6.907264 2.506105 5.190310 36 H 4.819711 3.961405 5.432202 3.116268 5.134222 37 H 3.893107 4.681876 7.064348 3.834962 5.915762 38 H 5.159778 4.537324 6.322839 0.973340 2.547310 39 H 6.417851 4.489265 4.494917 2.347515 3.911813 40 H 6.950567 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426265 42 H 5.674310 2.965055 5.834123 4.872585 2.128720 43 H 2.451872 6.814881 11.087166 6.080669 6.626961 44 H 7.964902 5.994915 6.593049 4.683887 3.127289 45 H 4.425597 8.703538 12.638376 6.989372 8.069724 46 H 4.903156 7.429064 10.097017 3.920044 6.111452 47 H 6.776310 10.866648 14.499142 8.468258 9.795844 48 H 7.116035 9.895911 12.363534 6.198648 8.278735 6 7 8 9 10 6 N 0.000000 7 N 5.223237 0.000000 8 N 7.046962 2.253966 0.000000 9 N 7.614294 10.952284 13.042372 0.000000 10 C 3.211720 2.970012 4.411937 10.371317 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587157 2.427380 3.601532 10.452335 1.547717 13 C 4.647121 3.294493 4.151128 11.795455 1.531810 14 C 2.991763 5.402369 6.896303 10.060844 2.546498 15 C 1.296017 4.945619 6.474987 8.868799 2.534197 16 C 5.513743 4.081600 4.241381 12.908645 2.561756 17 C 5.450165 3.621608 4.528090 12.159083 2.551089 18 C 1.380554 6.096134 7.849080 6.862728 4.403866 19 C 6.839344 4.972246 4.701318 14.199113 3.854723 20 C 6.787392 4.590339 4.962800 13.509881 3.842218 21 C 6.098049 2.198853 1.322498 12.509077 3.526192 22 C 2.315601 6.491674 7.944687 7.762489 4.759476 23 C 7.360848 5.159137 5.023231 14.444959 4.320940 24 C 2.460230 6.870986 8.786255 5.387843 5.524917 25 C 6.530412 1.322040 1.355434 12.104229 4.072654 26 C 3.739474 8.069620 9.897505 4.831486 6.813943 27 C 2.841034 6.692345 8.789080 4.832756 5.585362 28 C 4.877479 8.960708 10.877339 3.508941 7.919123 29 C 4.225322 7.738722 9.876017 3.509230 6.886105 30 C 5.070406 8.811930 10.866742 2.596025 7.949342 31 C 6.474458 9.970843 12.051361 1.157967 9.279343 32 H 3.328551 4.934365 5.913738 10.940659 2.140959 33 H 3.029956 2.720540 4.205144 9.479869 2.159224 34 H 3.991378 3.302339 3.914612 11.058667 2.200556 35 H 2.749349 5.335503 7.093303 9.267998 2.809224 36 H 4.031428 5.490587 6.787794 11.021972 2.768256 37 H 3.215766 6.408762 7.849078 10.085393 3.494241 38 H 3.796417 2.055598 4.153758 9.735479 1.936663 39 H 5.212438 3.579643 4.910892 11.445192 2.724058 40 H 7.582258 5.775349 5.182111 15.049432 4.715371 41 H 7.523887 5.205749 5.608533 13.909832 4.717778 42 H 6.396967 3.226252 2.154750 13.064691 3.916319 43 H 3.358377 7.322013 8.671744 7.725778 5.769952 44 H 7.264299 2.101882 2.150719 12.353746 4.910881 45 H 4.092174 8.462237 10.132068 5.635999 7.099724 46 H 2.467983 5.925998 8.085044 5.652460 4.800956 47 H 5.842493 9.918329 11.772734 3.488053 8.900774 48 H 4.860678 7.885932 10.086396 3.488010 7.220032 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887605 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845117 4.493062 17 C 3.547197 3.661639 1.395470 3.582551 4.888082 18 C 3.670710 4.420342 5.879360 4.269416 2.216285 19 C 4.441564 4.372762 2.449539 4.858488 5.828236 20 C 4.721721 4.817096 2.436700 4.643149 6.143973 21 C 4.797850 2.528162 3.431140 6.003458 5.391955 22 C 3.914168 4.502746 6.160764 4.777125 2.434822 23 C 5.056457 5.074942 2.789130 5.164608 6.511824 24 C 4.939292 5.566531 7.018209 5.311176 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158896 6.712932 8.315882 6.568162 4.720258 27 C 5.223218 5.816174 7.022159 5.362452 4.126418 28 C 7.353572 7.851425 9.420743 7.641893 5.971162 29 C 6.586488 7.097446 8.296156 6.629212 5.512085 30 C 7.536129 8.018121 9.411342 7.667370 6.300801 31 C 8.920025 9.355790 10.719830 8.979303 7.721008 32 H 1.095088 2.808347 2.641740 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187529 2.640860 34 H 2.721357 1.089914 2.897962 4.203897 3.029692 35 H 2.159931 4.169752 3.512949 1.090458 2.735955 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448620 2.687790 3.764326 3.749625 39 H 3.732509 3.917607 2.133169 3.573581 4.907360 40 H 5.160207 5.044360 3.426037 5.651275 6.478724 41 H 5.602448 5.736746 3.423540 5.338561 6.998338 42 H 4.941579 2.861129 3.751497 6.230562 5.525952 43 H 4.949067 5.360521 7.157286 5.826017 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037473 45 H 6.334239 6.884697 8.582893 6.862508 4.839436 46 H 4.577703 5.205737 6.170119 4.620073 3.725572 47 H 8.291235 8.760342 10.408978 8.610941 6.866598 48 H 7.057947 7.533829 8.547123 6.969620 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632401 6.767388 0.000000 19 C 1.383851 2.789462 7.989871 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400272 4.187295 6.864894 4.128037 4.807169 22 C 6.649524 7.246361 1.368322 8.004916 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908635 7.745527 1.475054 9.256224 9.116741 25 C 4.532544 4.156451 7.381305 5.129668 4.788938 26 C 9.123758 9.106409 2.508176 10.485432 10.473441 27 C 8.096057 7.515084 2.483991 9.392812 8.887786 28 C 10.319325 10.100440 3.778965 11.672537 11.478993 29 C 9.419348 8.686440 3.763419 10.697824 10.046571 30 C 10.451222 9.912548 4.266728 11.768538 11.285601 31 C 11.805154 11.138217 5.704770 13.107085 12.499998 32 H 2.765458 3.843361 4.315227 3.984453 4.807876 33 H 4.122918 4.471166 3.654344 5.449174 5.722862 34 H 2.942333 4.211021 4.673951 4.230573 5.211019 35 H 4.556147 3.776729 4.068851 5.573175 4.937080 36 H 3.387577 2.956008 5.334728 4.162736 3.802220 37 H 4.577954 4.587849 4.291151 5.535410 5.539269 38 H 3.963754 2.855140 4.915681 5.014319 4.169084 39 H 3.354686 1.083650 6.547176 3.873072 2.148703 40 H 2.153642 3.872079 8.654294 1.082662 3.413147 41 H 3.838971 2.167445 8.869977 3.400266 1.083194 42 H 3.333096 4.694744 7.089129 3.995678 5.206051 43 H 7.564742 8.281324 2.213398 8.911517 9.543468 44 H 5.406879 4.676012 8.122766 5.876331 5.191861 45 H 9.247606 9.498317 2.735503 10.612421 10.840036 46 H 7.326601 6.549368 2.672384 8.578593 7.911236 47 H 11.255776 11.134122 4.655525 12.617842 12.511303 48 H 9.758349 8.770120 4.633547 10.981288 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757415 8.824179 0.000000 24 C 7.927922 2.536966 9.767619 0.000000 25 C 2.091005 7.699686 5.218975 8.157943 0.000000 26 C 9.012343 3.023576 11.071411 1.401236 9.323905 27 C 8.091429 3.766469 9.712860 1.400757 7.972971 28 C 10.087400 4.405307 12.173983 2.421843 10.196553 29 C 9.271322 4.947956 10.947646 2.421763 8.973182 30 C 10.203633 5.203668 12.117463 2.791819 10.036497 31 C 11.465376 6.617550 13.394551 4.229877 11.154632 32 H 4.770389 4.231082 4.836005 5.697104 5.925030 33 H 3.246458 3.814674 6.102480 4.684937 3.888324 34 H 2.643254 4.438607 5.189349 5.964134 4.134463 35 H 6.320711 4.867878 5.699429 4.859995 6.509966 36 H 5.985837 5.798788 4.305953 6.373691 6.460862 37 H 6.875732 4.679308 5.931981 5.331521 7.535597 38 H 3.771415 5.620916 5.059967 5.619236 3.252220 39 H 4.683128 7.216712 3.372613 7.354118 4.242466 40 H 4.579180 8.521105 2.162894 9.984532 5.827214 41 H 5.644779 9.388115 2.141289 9.781818 5.304563 42 H 1.081180 6.856195 4.882313 8.266455 3.151920 43 H 7.552457 1.079887 9.794433 2.941807 8.485297 44 H 3.135258 8.549816 5.752523 8.770842 1.080467 45 H 9.158507 2.728222 11.316550 2.161789 9.692094 46 H 7.445179 4.029849 8.801549 2.146367 7.210356 47 H 10.962578 5.069659 13.168883 3.406335 11.133977 48 H 9.599609 5.890138 11.099449 3.406530 9.076062 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151103 8.075788 7.530081 8.391200 33 H 5.786692 4.960796 6.884737 6.204674 7.063466 34 H 6.995811 6.430030 8.227376 7.750948 8.559135 35 H 6.180110 4.658262 7.120045 5.841353 6.973947 36 H 7.649651 6.346148 8.706528 7.581221 8.675783 37 H 6.462085 5.534616 7.555419 6.775181 7.690901 38 H 6.958598 5.260845 7.820164 6.350032 7.554625 39 H 8.744955 6.944582 9.631054 8.023999 9.310140 40 H 11.155506 10.227893 12.390994 11.559735 12.575304 41 H 11.162993 9.422667 12.094952 10.502509 11.794141 42 H 9.281084 8.591625 10.435924 9.826339 10.682672 43 H 2.917275 4.303914 4.247982 5.302292 5.277677 44 H 9.943437 8.441846 10.715186 9.332938 10.435113 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388765 3.331481 0.000000 34 H 9.937624 2.564113 1.782712 0.000000 35 H 8.222537 3.061683 4.264277 4.697654 0.000000 36 H 9.960110 2.503628 4.746094 4.523802 1.777639 37 H 9.003506 2.488681 4.907943 4.832004 1.774800 38 H 8.734664 4.038609 2.564730 3.506022 3.447965 39 H 10.467095 4.296951 4.513386 4.671070 3.444019 40 H 13.940342 4.520147 6.127557 4.696905 6.459960 41 H 12.944497 5.781696 6.577699 6.218656 5.487887 42 H 11.991203 4.678798 3.637620 2.535338 6.706577 43 H 6.619907 5.167468 4.629944 5.200459 5.930461 44 H 11.464999 6.865115 4.777783 5.186223 7.124152 45 H 4.587562 6.826812 5.993568 7.001214 6.635706 46 H 4.601497 5.589832 4.455471 5.929181 3.817599 47 H 2.673790 8.951770 7.780629 9.068278 8.134869 48 H 2.673132 8.066134 6.689324 8.290416 6.069872 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960517 4.799588 0.000000 39 H 3.088059 4.628131 2.393976 0.000000 40 H 4.983726 6.205691 5.989706 4.955669 0.000000 41 H 4.457556 6.227718 4.728975 2.502537 4.297242 42 H 6.207344 6.992180 4.582391 5.347776 4.209565 43 H 6.843346 5.656729 6.599095 8.271666 9.361432 44 H 7.147122 8.296639 3.769570 4.603989 6.602431 45 H 7.950019 6.661751 7.479959 9.248997 11.194651 46 H 5.529028 4.944555 4.338277 5.922148 9.465324 47 H 9.687208 8.461148 8.854966 10.690880 13.299190 48 H 7.836149 7.198798 6.441527 8.002400 11.899786 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.430327 7.506904 0.000000 44 H 5.508097 4.168238 9.338723 0.000000 45 H 11.601064 9.305347 2.268884 10.390923 0.000000 46 H 8.400465 8.012781 4.772825 7.647740 4.294946 47 H 13.148229 11.264318 4.704692 11.663040 2.461865 48 H 10.447005 10.245315 6.322073 9.321154 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9863925855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000594 -0.000003158 -0.000001944 2 9 0.000000412 -0.000002432 -0.000000327 3 9 -0.000000204 0.000001262 0.000000234 4 8 -0.000000256 0.000001423 0.000000627 5 7 0.000000020 -0.000001136 0.000002905 6 7 0.000000161 -0.000000192 -0.000001440 7 7 -0.000000287 0.000000280 0.000003910 8 7 -0.000000187 -0.000001232 0.000005059 9 7 -0.000000349 0.000002765 -0.000000608 10 6 0.000000003 0.000000037 0.000000194 11 6 0.000000197 -0.000000444 -0.000001604 12 6 0.000000132 -0.000001402 0.000001397 13 6 -0.000000039 0.000000353 0.000000204 14 6 0.000000012 0.000001033 -0.000002778 15 6 0.000000219 -0.000001092 -0.000001617 16 6 0.000000126 -0.000000887 -0.000000036 17 6 -0.000000364 0.000001929 0.000000419 18 6 0.000000341 -0.000001143 -0.000001537 19 6 0.000000070 -0.000000621 -0.000000090 20 6 -0.000000396 0.000002247 0.000000494 21 6 0.000000098 -0.000002027 0.000003756 22 6 0.000000537 -0.000002726 -0.000001838 23 6 -0.000000142 0.000000976 0.000000218 24 6 0.000000112 -0.000000309 -0.000001348 25 6 -0.000000260 0.000000056 0.000005047 26 6 0.000000256 -0.000001164 -0.000001712 27 6 -0.000000145 0.000001357 -0.000000778 28 6 0.000000174 -0.000000351 -0.000001610 29 6 -0.000000230 0.000002156 -0.000000562 30 6 -0.000000050 0.000001306 -0.000000987 31 6 -0.000000484 0.000002036 -0.000000657 32 1 0.000000335 -0.000001433 -0.000002006 33 1 0.000000111 -0.000001426 0.000001573 34 1 0.000000346 -0.000002598 0.000000943 35 1 -0.000000163 0.000002006 -0.000002406 36 1 -0.000000065 0.000001483 -0.000002795 37 1 0.000000148 0.000000665 -0.000004045 38 1 -0.000000350 0.000001541 0.000001832 39 1 -0.000000502 0.000002908 0.000000668 40 1 0.000000275 -0.000001615 -0.000000263 41 1 -0.000000579 0.000003476 0.000000709 42 1 0.000000266 -0.000003161 0.000003260 43 1 0.000000701 -0.000003732 -0.000001878 44 1 -0.000000549 0.000001040 0.000006048 45 1 0.000000508 -0.000002425 -0.000002131 46 1 -0.000000277 0.000001992 -0.000000552 47 1 0.000000253 -0.000001030 -0.000001764 48 1 -0.000000533 0.000003408 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000066 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 75 90 DE= 1.41D-11 DEPred=-4.21D-12 R=-3.35D+00 Trust test=-3.35D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00149 0.00286 0.00461 0.00527 Eigenvalues --- 0.00644 0.00944 0.01279 0.01497 0.01516 Eigenvalues --- 0.01638 0.01830 0.01948 0.02095 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02194 0.02201 Eigenvalues --- 0.02203 0.02209 0.02216 0.02238 0.02257 Eigenvalues --- 0.02273 0.02277 0.02285 0.02321 0.02496 Eigenvalues --- 0.02513 0.02611 0.02735 0.02885 0.04087 Eigenvalues --- 0.04887 0.05176 0.05316 0.05641 0.05684 Eigenvalues --- 0.05724 0.05847 0.06725 0.06927 0.07095 Eigenvalues --- 0.07793 0.08433 0.08779 0.09277 0.12316 Eigenvalues --- 0.14742 0.15227 0.15371 0.15939 0.15990 Eigenvalues --- 0.15998 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16028 0.16062 0.16100 0.16315 0.17280 Eigenvalues --- 0.17634 0.19605 0.20583 0.21496 0.22044 Eigenvalues --- 0.22546 0.22749 0.23297 0.23871 0.24118 Eigenvalues --- 0.24323 0.24475 0.24889 0.24955 0.25094 Eigenvalues --- 0.25292 0.25835 0.25975 0.27070 0.27849 Eigenvalues --- 0.28429 0.29034 0.29671 0.30911 0.31734 Eigenvalues --- 0.32637 0.33891 0.34080 0.34113 0.34567 Eigenvalues --- 0.34576 0.34626 0.34816 0.35070 0.35271 Eigenvalues --- 0.35473 0.35534 0.35554 0.35595 0.35667 Eigenvalues --- 0.35683 0.35724 0.35957 0.36113 0.36402 Eigenvalues --- 0.37186 0.40395 0.41222 0.42215 0.42721 Eigenvalues --- 0.43164 0.43566 0.44364 0.46015 0.46285 Eigenvalues --- 0.46742 0.46976 0.47308 0.47505 0.47655 Eigenvalues --- 0.48096 0.49409 0.49992 0.50960 0.52622 Eigenvalues --- 0.52961 0.53398 0.54972 0.56601 0.60863 Eigenvalues --- 0.63739 0.66649 1.30300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.08498668D-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: 0.08701 0.91299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.369596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.554423 2.612611 2 9 0 -3.554104 -0.918749 1.742605 3 9 0 -6.940548 -0.985273 -1.485644 4 8 0 -0.784116 0.303307 -1.225334 5 7 0 -2.199462 2.004265 0.782246 6 7 0 1.568148 -1.038744 0.239113 7 7 0 -1.991291 2.741558 -0.328079 8 7 0 -3.824335 3.467300 0.764447 9 7 0 8.693693 0.786812 -1.728488 10 6 0 -1.506139 -0.181089 -0.119027 11 6 0 -0.868132 -1.540066 0.288624 12 6 0 -1.384156 0.833176 1.043648 13 6 0 -2.976526 -0.398000 -0.489643 14 6 0 -0.782424 -2.491875 -0.907160 15 6 0 0.497500 -1.352361 0.898671 16 6 0 -3.934371 -0.761365 0.455051 17 6 0 -3.421659 -0.240909 -1.802851 18 6 0 2.667396 -0.934178 1.067755 19 6 0 -5.270293 -0.964680 0.156691 20 6 0 -4.753945 -0.436098 -2.156028 21 6 0 -3.301348 2.439532 1.411887 22 6 0 2.413731 -1.176044 2.390426 23 6 0 -5.653382 -0.794673 -1.165169 24 6 0 3.971995 -0.574266 0.481011 25 6 0 -2.989392 3.607828 -0.294006 26 6 0 5.156434 -0.667260 1.223923 27 6 0 4.031444 -0.129838 -0.846042 28 6 0 6.373262 -0.316056 0.661480 29 6 0 5.243954 0.222364 -1.419630 30 6 0 6.418297 0.131045 -0.664586 31 6 0 7.678713 0.494299 -1.254000 32 1 0 -1.521198 -1.971812 1.054339 33 1 0 -0.339198 1.142124 1.125802 34 1 0 -1.713609 0.407240 1.991251 35 1 0 -0.121850 -2.073020 -1.666963 36 1 0 -1.771675 -2.649989 -1.342641 37 1 0 -0.383983 -3.456957 -0.587183 38 1 0 -1.023641 1.239221 -1.344008 39 1 0 -2.696366 0.033123 -2.559920 40 1 0 -5.980227 -1.242331 0.925497 41 1 0 -5.096639 -0.315148 -3.176440 42 1 0 -3.668911 1.986831 2.322332 43 1 0 3.092680 -1.145383 3.229619 44 1 0 -3.111385 4.364566 -1.055501 45 1 0 5.134132 -1.028044 2.246473 46 1 0 3.114000 -0.062517 -1.418686 47 1 0 7.287992 -0.391168 1.238476 48 1 0 5.287302 0.568543 -2.446172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442000 0.000000 3 F 8.737542 4.679105 0.000000 4 O 4.533274 4.239683 6.295225 0.000000 5 N 4.974406 3.361749 6.046367 2.987781 0.000000 6 N 2.561299 5.339696 8.681909 3.078774 4.873374 7 N 5.886127 4.486420 6.302727 2.864857 1.348984 8 N 7.043141 4.501915 5.882100 4.817988 2.186549 9 N 9.345892 12.843907 15.736224 9.503463 11.244857 10 C 3.802853 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116816 6.350595 2.386870 3.818165 12 C 3.569208 2.875144 6.370053 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827084 14 C 3.953731 4.144658 6.366081 2.813233 5.007730 15 C 1.744948 4.161218 7.819481 2.982478 4.307447 16 C 5.222679 1.351728 3.585183 3.725764 3.281108 17 C 6.218362 3.612100 3.610718 2.754329 3.635559 18 C 2.535283 6.258013 9.941582 4.324646 5.692299 19 C 6.533474 2.337207 2.342529 4.862465 4.316938 20 C 7.371674 4.107542 2.352072 4.143965 4.595019 21 C 5.818010 3.383978 5.776570 4.225499 1.341662 22 C 1.715563 6.008404 10.127332 5.048606 5.829422 23 C 7.477912 3.588525 1.340086 4.991886 4.853456 24 C 3.981457 7.638878 11.095957 5.128581 6.695256 25 C 7.008527 4.995656 6.174805 4.080499 2.086557 26 C 4.699585 8.729591 12.400802 6.498538 7.838453 27 C 4.972453 8.053819 11.023859 4.849855 6.784534 28 C 6.074762 10.004232 13.502427 7.427768 8.882009 29 C 6.290038 9.418476 12.244380 6.031744 7.964162 30 C 6.756563 10.312392 13.430527 7.226263 8.936893 31 C 8.190393 11.711213 14.695768 8.465033 10.198267 32 H 2.790081 2.390682 6.065817 3.303992 4.042681 33 H 3.267987 3.868238 7.411025 2.535627 2.078918 34 H 3.213935 2.281993 6.430302 3.349802 2.061125 35 H 4.399201 4.973718 6.907295 2.506106 5.190313 36 H 4.819703 3.961437 5.432217 3.116246 5.134221 37 H 3.893087 4.681889 7.064347 3.834961 5.915762 38 H 5.159813 4.537319 6.322834 0.973340 2.547313 39 H 6.417858 4.489265 4.494917 2.347514 3.911826 40 H 6.950550 2.580396 2.608045 5.832206 4.985487 41 H 8.324259 5.190448 2.589954 4.773589 5.426278 42 H 5.674309 2.965073 5.834183 4.872600 2.128720 43 H 2.451872 6.814859 11.087155 6.080695 6.626967 44 H 7.964935 5.994898 6.593049 4.683892 3.127289 45 H 4.425597 8.703521 12.638371 6.989392 8.069725 46 H 4.903155 7.429031 10.097025 3.920016 6.111348 47 H 6.776310 10.866625 14.499144 8.468270 9.795818 48 H 7.116034 9.895875 12.363546 6.198622 8.278624 6 7 8 9 10 6 N 0.000000 7 N 5.223216 0.000000 8 N 7.046933 2.253966 0.000000 9 N 7.614296 10.952217 13.042268 0.000000 10 C 3.211709 2.970006 4.411949 10.371295 0.000000 11 C 2.487818 4.469241 5.834317 10.045477 1.555652 12 C 3.587123 2.427380 3.601533 10.452269 1.547717 13 C 4.647117 3.294482 4.151152 11.795445 1.531810 14 C 2.991775 5.402362 6.896322 10.060873 2.546498 15 C 1.296017 4.945622 6.474983 8.868799 2.534198 16 C 5.513735 4.081583 4.241396 12.908628 2.561756 17 C 5.450167 3.621603 4.528132 12.159090 2.551089 18 C 1.380554 6.096126 7.849049 6.862728 4.403861 19 C 6.839339 4.972228 4.701341 14.199103 3.854723 20 C 6.787395 4.590332 4.962848 13.509894 3.842218 21 C 6.098015 2.198852 1.322498 12.508974 3.526205 22 C 2.315602 6.491694 7.944678 7.762486 4.759483 23 C 7.360847 5.159124 5.023270 14.444964 4.320940 24 C 2.460231 6.870960 8.786202 5.387842 5.524906 25 C 6.530391 1.322040 1.355434 12.104145 4.072658 26 C 3.739472 8.069618 9.897470 4.831486 6.813939 27 C 2.841038 6.692274 8.788989 4.832755 5.585338 28 C 4.877478 8.960691 10.877287 3.508941 7.919114 29 C 4.225325 7.738643 9.875913 3.509230 6.886080 30 C 5.070407 8.811878 10.866658 2.596024 7.949324 31 C 6.474459 9.970782 12.051264 1.157967 9.279322 32 H 3.328553 4.934361 5.913748 10.940663 2.140959 33 H 3.029912 2.720546 4.205139 9.479786 2.159223 34 H 3.991339 3.302339 3.914611 11.058592 2.200556 35 H 2.749353 5.335502 7.093328 9.268021 2.809229 36 H 4.031435 5.490568 6.787816 11.021996 2.768250 37 H 3.215794 6.408756 7.849093 10.085452 3.494241 38 H 3.796414 2.055596 4.153770 9.735454 1.936663 39 H 5.212443 3.579645 4.910937 11.445207 2.724057 40 H 7.582251 5.775329 5.182126 15.049417 4.715371 41 H 7.523893 5.205746 5.608588 13.909857 4.717778 42 H 6.396928 3.226252 2.154750 13.064577 3.916337 43 H 3.358378 7.322041 8.671736 7.725772 5.769960 44 H 7.264282 2.101882 2.150719 12.353667 4.910883 45 H 4.092170 8.462261 10.132060 5.635999 7.099727 46 H 2.467990 5.925897 8.084934 5.652460 4.800923 47 H 5.842491 9.918325 11.772693 3.488052 8.900770 48 H 4.860682 7.885824 10.086267 3.488009 7.220000 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901756 3.061489 0.000000 15 C 1.507429 2.887597 3.860969 2.489523 0.000000 16 C 3.167948 3.064736 1.393537 3.845133 4.493056 17 C 3.547192 3.661644 1.395470 3.582551 4.888083 18 C 3.670709 4.420316 5.879356 4.269423 2.216284 19 C 4.441564 4.372761 2.449539 4.858505 5.828230 20 C 4.721716 4.817101 2.436700 4.643153 6.143972 21 C 4.797859 2.528162 3.431167 6.003476 5.391946 22 C 3.914168 4.502745 6.160764 4.777122 2.434822 23 C 5.056455 5.074944 2.789130 5.164620 6.511820 24 C 4.939293 5.566489 7.018204 5.311190 3.584967 25 C 5.598215 3.473441 4.010622 6.515600 6.179350 26 C 6.158895 6.712907 8.315880 6.568164 4.720257 27 C 5.223223 5.816102 7.022148 5.362488 4.126421 28 C 7.353572 7.851389 9.420739 7.641902 5.971161 29 C 6.586493 7.097371 8.296145 6.629250 5.512087 30 C 7.536132 8.018062 9.411334 7.667395 6.300802 31 C 8.920028 9.355726 10.719821 8.979330 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187521 2.640854 34 H 2.721355 1.089914 2.897965 4.203898 3.029675 35 H 2.159930 4.169749 3.512970 1.090458 2.735950 36 H 2.170102 4.239927 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722884 38 H 3.227090 2.448622 2.687786 3.764320 3.749637 39 H 3.732501 3.917612 2.133168 3.573571 4.907362 40 H 5.160209 5.044359 3.426038 5.651296 6.478717 41 H 5.602442 5.736752 3.423540 5.338560 6.998338 42 H 4.941592 2.861129 3.751535 6.230589 5.525939 43 H 4.949067 5.360524 7.157286 5.826012 3.494441 44 H 6.457827 4.456508 4.797959 7.242710 7.037478 45 H 6.334234 6.884693 8.582893 6.862495 4.839432 46 H 4.577711 5.205647 6.170104 4.620126 3.725576 47 H 8.291234 8.760316 10.408976 8.610944 6.866597 48 H 7.057954 7.533739 8.547108 6.969670 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400293 4.187335 6.864856 4.128065 4.807213 22 C 6.649514 7.246366 1.368322 8.004903 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908622 7.745532 1.475054 9.256214 9.116748 25 C 4.532539 4.156470 7.381291 5.129665 4.788957 26 C 9.123747 9.106416 2.508176 10.485423 10.473448 27 C 8.096040 7.515088 2.483991 9.392803 8.887795 28 C 10.319312 10.100448 3.778965 11.672528 11.479002 29 C 9.419331 8.686445 3.763419 10.697815 10.046583 30 C 10.451207 9.912554 4.266728 11.768528 11.285612 31 C 11.805137 11.138224 5.704769 13.107076 12.500011 32 H 2.765454 3.843346 4.315227 3.984445 4.807861 33 H 4.122917 4.471169 3.654314 5.449174 5.722864 34 H 2.942334 4.211026 4.673912 4.230576 5.211025 35 H 4.556172 3.776750 4.068850 5.573204 4.937105 36 H 3.387602 2.955995 5.334732 4.162763 3.802216 37 H 4.577961 4.587841 4.291171 5.535415 5.539263 38 H 3.963749 2.855138 4.915691 5.014313 4.169081 39 H 3.354686 1.083650 6.547186 3.873072 2.148704 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333135 4.694794 7.089079 3.995728 5.206110 43 H 7.564730 8.281330 2.213398 8.911501 9.543469 44 H 5.406869 4.676024 8.122759 5.876321 5.191872 45 H 9.247597 9.498324 2.735502 10.612411 10.840040 46 H 7.326582 6.549370 2.672384 8.578583 7.911245 47 H 11.255765 11.134131 4.655525 12.617833 12.511312 48 H 9.758330 8.770124 4.633547 10.981279 10.095550 21 22 23 24 25 21 C 0.000000 22 C 6.833158 0.000000 23 C 4.757453 8.824172 0.000000 24 C 7.927864 2.536965 9.767619 0.000000 25 C 2.091005 7.699697 5.218983 8.157908 0.000000 26 C 9.012301 3.023577 11.071411 1.401236 9.323892 27 C 8.091337 3.766467 9.712862 1.400757 7.972892 28 C 10.087341 4.405306 12.173984 2.421843 10.196524 29 C 9.271219 4.947953 10.947650 2.421763 8.973092 30 C 10.203546 5.203665 12.117466 2.791818 10.036432 31 C 11.465279 6.617547 13.394555 4.229876 11.154556 32 H 4.770401 4.231080 4.835992 5.697105 5.925032 33 H 3.246451 3.814681 6.102482 4.684884 3.888325 34 H 2.643253 4.438588 5.189354 5.964082 4.134463 35 H 6.320732 4.867868 5.699458 4.860002 6.509980 36 H 5.985862 5.798786 4.305966 6.373702 6.460862 37 H 6.875745 4.679308 5.931981 5.331556 7.535601 38 H 3.771426 5.620945 5.059962 5.619235 3.252227 39 H 4.683168 7.216724 3.372613 7.354130 4.242493 40 H 4.579201 8.521087 2.162894 9.984518 5.827205 41 H 5.644827 9.388120 2.141289 9.781830 5.304588 42 H 1.081180 6.856161 4.882372 8.266386 3.151920 43 H 7.552440 1.079887 9.794425 2.941806 8.485313 44 H 3.135258 8.549835 5.752523 8.770815 1.080467 45 H 9.158490 2.728225 11.316546 2.161789 9.692109 46 H 7.445071 4.029846 8.801552 2.146367 7.210251 47 H 10.962530 5.069660 13.168884 3.406335 11.133961 48 H 9.599486 5.890134 11.099455 3.406530 9.075942 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721721 3.722707 2.455594 2.455491 1.438058 32 H 6.805982 6.151109 8.075788 7.530087 8.391203 33 H 5.786663 4.960702 6.884694 6.204577 7.063393 34 H 6.995773 6.429955 8.227328 7.750869 8.559069 35 H 6.180103 4.658295 7.120045 5.841387 6.973965 36 H 7.649651 6.346176 8.706534 7.581252 8.675803 37 H 6.462100 5.534683 7.555446 6.775252 7.690953 38 H 6.958611 5.260814 7.820169 6.349997 7.554609 39 H 8.744969 6.944592 9.631070 8.024011 9.310154 40 H 11.155491 10.227880 12.390979 11.559722 12.575290 41 H 11.163005 9.422684 12.094968 10.502531 11.794162 42 H 9.281025 8.591528 10.435850 9.826230 10.682574 43 H 2.917277 4.303909 4.247981 5.302286 5.277673 44 H 9.943434 8.441773 10.715165 9.332851 10.435054 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388685 3.331490 0.000000 34 H 9.937552 2.564121 1.782712 0.000000 35 H 8.222557 3.061683 4.264262 4.697650 0.000000 36 H 9.960132 2.503632 4.746085 4.523810 1.777639 37 H 9.003562 2.488676 4.907939 4.832002 1.774801 38 H 8.734642 4.038609 2.564732 3.506024 3.447966 39 H 10.467109 4.296935 4.513388 4.671074 3.444031 40 H 13.940327 4.520142 6.127557 4.696908 6.459990 41 H 12.944520 5.781678 6.577702 6.218663 5.487911 42 H 11.991096 4.678818 3.637609 2.535336 6.706602 43 H 6.619902 5.167465 4.629959 5.200443 5.930449 44 H 11.464928 6.865115 4.777785 5.186222 7.124165 45 H 4.587562 6.826807 5.993569 7.001195 6.635684 46 H 4.601496 5.589841 4.455351 5.929094 3.817655 47 H 2.673790 8.951769 7.780599 9.068239 8.134861 48 H 2.673132 8.066142 6.689208 8.290325 6.069921 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960494 4.799587 0.000000 39 H 3.088028 4.628117 2.393977 0.000000 40 H 4.983759 6.205700 5.989699 4.955669 0.000000 41 H 4.457543 6.227708 4.728973 2.502538 4.297242 42 H 6.207385 6.992200 4.582404 5.347822 4.209610 43 H 6.843343 5.656725 6.599129 8.271680 9.361411 44 H 7.147115 8.296641 3.769574 4.604010 6.602416 45 H 7.950007 6.661742 7.479987 9.249010 11.194636 46 H 5.529070 4.944644 4.338222 5.922155 9.465311 47 H 9.687208 8.461164 8.854978 10.690896 13.299176 48 H 7.836191 7.198886 6.441473 8.002410 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129764 0.000000 43 H 10.430332 7.506867 0.000000 44 H 5.508115 4.168238 9.338748 0.000000 45 H 11.601072 9.305310 2.268893 10.390949 0.000000 46 H 8.400483 8.012673 4.772818 7.647639 4.294946 47 H 13.148245 11.264252 4.704693 11.663035 2.461865 48 H 10.447029 10.245190 6.322066 9.321035 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893954 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867425500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000621 -0.000003201 -0.000001893 2 9 0.000000438 -0.000002432 -0.000000236 3 9 -0.000000293 0.000001262 0.000000188 4 8 -0.000000095 0.000001373 0.000000672 5 7 0.000000013 -0.000001146 0.000003164 6 7 -0.000000094 -0.000000204 -0.000001263 7 7 -0.000000359 0.000000494 0.000003993 8 7 -0.000000060 -0.000001379 0.000005259 9 7 -0.000000646 0.000002660 -0.000000460 10 6 -0.000000198 0.000000086 0.000000129 11 6 0.000000311 -0.000000306 -0.000001646 12 6 0.000000331 -0.000001599 0.000001352 13 6 -0.000000134 0.000000304 0.000000377 14 6 0.000000022 0.000001118 -0.000002664 15 6 0.000000371 -0.000000960 -0.000001911 16 6 0.000000315 -0.000000822 -0.000000240 17 6 -0.000000317 0.000001934 0.000000487 18 6 0.000000551 -0.000001241 -0.000001429 19 6 -0.000000122 -0.000000627 -0.000000239 20 6 -0.000000371 0.000002246 0.000000369 21 6 -0.000000041 -0.000001861 0.000003449 22 6 0.000000372 -0.000002629 -0.000001920 23 6 -0.000000058 0.000000956 0.000000495 24 6 0.000000152 -0.000000322 -0.000001322 25 6 -0.000000163 -0.000000090 0.000004793 26 6 0.000000212 -0.000001117 -0.000001825 27 6 -0.000000102 0.000001385 -0.000000724 28 6 0.000000030 -0.000000297 -0.000001659 29 6 -0.000000338 0.000002092 -0.000000627 30 6 -0.000000292 0.000001213 -0.000000755 31 6 0.000000169 0.000002232 -0.000001000 32 1 0.000000245 -0.000001478 -0.000001902 33 1 0.000000149 -0.000001424 0.000001578 34 1 0.000000326 -0.000002597 0.000000953 35 1 -0.000000163 0.000001987 -0.000002456 36 1 -0.000000067 0.000001439 -0.000002816 37 1 0.000000171 0.000000621 -0.000004095 38 1 -0.000000382 0.000001530 0.000001843 39 1 -0.000000562 0.000002923 0.000000626 40 1 0.000000303 -0.000001617 -0.000000252 41 1 -0.000000566 0.000003486 0.000000709 42 1 0.000000251 -0.000003210 0.000003246 43 1 0.000000714 -0.000003727 -0.000001880 44 1 -0.000000608 0.000001079 0.000006102 45 1 0.000000502 -0.000002433 -0.000002026 46 1 -0.000000307 0.000001922 -0.000000614 47 1 0.000000278 -0.000000984 -0.000001705 48 1 -0.000000508 0.000003361 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000070 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 75 91 DE= 3.05D-11 DEPred=-2.37D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00176 0.00303 0.00455 0.00548 Eigenvalues --- 0.00632 0.00944 0.01278 0.01496 0.01517 Eigenvalues --- 0.01637 0.01829 0.01947 0.02094 0.02105 Eigenvalues --- 0.02148 0.02155 0.02186 0.02193 0.02201 Eigenvalues --- 0.02203 0.02208 0.02216 0.02238 0.02260 Eigenvalues --- 0.02273 0.02277 0.02284 0.02320 0.02496 Eigenvalues --- 0.02513 0.02623 0.02742 0.02884 0.04083 Eigenvalues --- 0.04882 0.05182 0.05317 0.05639 0.05687 Eigenvalues --- 0.05724 0.05851 0.06748 0.06975 0.07151 Eigenvalues --- 0.07783 0.08435 0.08720 0.09258 0.12347 Eigenvalues --- 0.14631 0.14843 0.15405 0.15935 0.15992 Eigenvalues --- 0.15998 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16028 0.16060 0.16100 0.16318 0.17267 Eigenvalues --- 0.17601 0.19338 0.20606 0.21088 0.22036 Eigenvalues --- 0.22507 0.22753 0.23314 0.23888 0.24098 Eigenvalues --- 0.24321 0.24486 0.24886 0.24948 0.25094 Eigenvalues --- 0.25290 0.25825 0.25984 0.27062 0.27853 Eigenvalues --- 0.28268 0.28988 0.29644 0.30901 0.31661 Eigenvalues --- 0.32583 0.33889 0.34043 0.34132 0.34566 Eigenvalues --- 0.34574 0.34621 0.34818 0.35082 0.35255 Eigenvalues --- 0.35472 0.35531 0.35537 0.35599 0.35670 Eigenvalues --- 0.35690 0.35726 0.35958 0.36111 0.36394 Eigenvalues --- 0.37220 0.40395 0.41050 0.42220 0.42697 Eigenvalues --- 0.42983 0.43425 0.44350 0.46000 0.46229 Eigenvalues --- 0.46743 0.46966 0.47321 0.47513 0.47657 Eigenvalues --- 0.48102 0.49380 0.49996 0.50908 0.52670 Eigenvalues --- 0.52971 0.53452 0.54995 0.56615 0.60821 Eigenvalues --- 0.63807 0.66617 1.30397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.43053313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62043 0.37957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 -0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 -0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 -0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 -0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A73 2.07652 0.00000 -0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 0.00000 -0.00000 0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 -0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89692 0.00000 0.00000 0.00001 0.00001 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00001 0.00001 -0.81804 D7 1.30441 -0.00000 0.00000 0.00001 0.00001 1.30441 D8 3.02889 -0.00000 -0.00000 -0.00002 -0.00002 3.02887 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02037 -0.00000 -0.00001 -0.00002 -0.00003 -1.02039 D11 1.05648 -0.00000 -0.00001 -0.00002 -0.00003 1.05645 D12 3.12624 -0.00000 -0.00001 -0.00002 -0.00002 3.12621 D13 1.96555 -0.00000 -0.00001 -0.00004 -0.00006 1.96550 D14 -2.24079 -0.00000 -0.00001 -0.00004 -0.00005 -2.24085 D15 -0.17103 -0.00000 -0.00001 -0.00004 -0.00005 -0.17108 D16 -0.02011 0.00000 -0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D18 -3.01894 0.00000 0.00000 0.00002 0.00002 -3.01892 D19 0.12947 0.00000 0.00000 0.00002 0.00002 0.12950 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D23 -3.13476 -0.00000 -0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 0.00000 -0.00000 0.00000 0.00000 -0.00421 D25 3.13211 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00734 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92496 -0.00000 -0.00001 -0.00002 -0.00002 -0.92499 D31 1.22748 -0.00000 -0.00001 -0.00002 -0.00003 1.22745 D32 -3.00604 -0.00000 -0.00001 -0.00002 -0.00002 -3.00606 D33 -2.99101 -0.00000 -0.00001 -0.00002 -0.00002 -2.99104 D34 -0.83857 -0.00000 -0.00001 -0.00002 -0.00002 -0.83860 D35 1.21110 -0.00000 -0.00001 -0.00002 -0.00002 1.21108 D36 1.16897 0.00000 -0.00001 -0.00002 -0.00002 1.16895 D37 -2.96178 0.00000 -0.00001 -0.00002 -0.00002 -2.96180 D38 -0.91211 0.00000 -0.00001 -0.00002 -0.00002 -0.91213 D39 1.29118 0.00000 -0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 0.00000 -0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 -0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 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D60 -3.12773 -0.00000 -0.00000 -0.00002 -0.00002 -3.12775 D61 1.05450 -0.00000 -0.00000 -0.00002 -0.00002 1.05448 D62 -1.03827 -0.00000 -0.00000 -0.00002 -0.00002 -1.03829 D63 1.86205 -0.00000 -0.00001 -0.00002 -0.00003 1.86201 D64 -1.28188 -0.00000 -0.00001 -0.00003 -0.00004 -1.28192 D65 -2.25746 -0.00000 -0.00001 -0.00003 -0.00004 -2.25750 D66 0.88180 -0.00000 -0.00001 -0.00003 -0.00004 0.88176 D67 -0.17286 -0.00000 -0.00001 -0.00003 -0.00004 -0.17289 D68 2.96640 -0.00000 -0.00001 -0.00003 -0.00004 2.96636 D69 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 -0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 -0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 -0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 -0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 -0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00001 0.00533 D86 -3.12637 0.00000 -0.00000 0.00001 0.00000 -3.12636 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95580 0.00000 -0.00001 0.00006 0.00005 -2.95576 D90 0.18590 -0.00000 -0.00001 0.00005 0.00004 0.18594 D91 0.19424 0.00000 -0.00001 0.00006 0.00005 0.19428 D92 -2.94725 -0.00000 -0.00001 0.00006 0.00005 -2.94720 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 -0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 -0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 -0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 -0.00000 0.00001 0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00001 -0.00001 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.540223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755244 -1.554325 2.612641 2 9 0 -3.554121 -0.918794 1.742592 3 9 0 -6.940518 -0.985303 -1.485708 4 8 0 -0.784104 0.303352 -1.225284 5 7 0 -2.199513 2.004269 0.782279 6 7 0 1.568161 -1.038727 0.239125 7 7 0 -1.991307 2.741590 -0.328022 8 7 0 -3.824438 3.467245 0.764416 9 7 0 8.693719 0.786688 -1.728554 10 6 0 -1.506141 -0.181065 -0.118996 11 6 0 -0.868120 -1.540037 0.288652 12 6 0 -1.384194 0.833190 1.043692 13 6 0 -2.976518 -0.397992 -0.489637 14 6 0 -0.782405 -2.491843 -0.907133 15 6 0 0.497512 -1.352317 0.898694 16 6 0 -3.934371 -0.761391 0.455034 17 6 0 -3.421635 -0.240879 -1.802848 18 6 0 2.667412 -0.934143 1.067763 19 6 0 -5.270287 -0.964721 0.156652 20 6 0 -4.753913 -0.436080 -2.156048 21 6 0 -3.301451 2.439484 1.411866 22 6 0 2.413745 -1.175961 2.390442 23 6 0 -5.653359 -0.794691 -1.165210 24 6 0 3.972012 -0.574262 0.481004 25 6 0 -2.989441 3.607822 -0.293989 26 6 0 5.156458 -0.667293 1.223900 27 6 0 4.031455 -0.129829 -0.846047 28 6 0 6.373288 -0.316119 0.661443 29 6 0 5.243967 0.222342 -1.419650 30 6 0 6.418318 0.130986 -0.664621 31 6 0 7.678737 0.494205 -1.254052 32 1 0 -1.521179 -1.971791 1.054368 33 1 0 -0.339244 1.142155 1.125871 34 1 0 -1.713663 0.407242 1.991283 35 1 0 -0.121854 -2.072971 -1.666948 36 1 0 -1.771658 -2.649983 -1.342598 37 1 0 -0.383932 -3.456914 -0.587164 38 1 0 -1.023631 1.239266 -1.343949 39 1 0 -2.696337 0.033180 -2.559903 40 1 0 -5.980226 -1.242399 0.925442 41 1 0 -5.096594 -0.315113 -3.176463 42 1 0 -3.669050 1.986751 2.322280 43 1 0 3.092695 -1.145273 3.229634 44 1 0 -3.111420 4.364572 -1.055474 45 1 0 5.134159 -1.028086 2.246447 46 1 0 3.114006 -0.062481 -1.418679 47 1 0 7.288024 -0.391261 1.238426 48 1 0 5.287311 0.568524 -2.446191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442017 0.000000 3 F 8.737563 4.679105 0.000000 4 O 4.533235 4.239684 6.295228 0.000000 5 N 4.974375 3.361765 6.046358 2.987777 0.000000 6 N 2.561299 5.339716 8.681908 3.078769 4.873418 7 N 5.886079 4.486450 6.302750 2.864861 1.348984 8 N 7.043124 4.501915 5.882023 4.817962 2.186550 9 N 9.345892 12.843952 15.736209 9.503474 11.244967 10 C 3.802834 2.864258 5.661021 1.407078 2.463483 11 C 2.834862 3.116807 6.350599 2.386868 3.818165 12 C 3.569178 2.875151 6.370048 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827078 14 C 3.953747 4.144627 6.366064 2.813243 5.007727 15 C 1.744949 4.161231 7.819487 2.982459 4.307455 16 C 5.222691 1.351729 3.585183 3.725766 3.281113 17 C 6.218361 3.612100 3.610718 2.754331 3.635541 18 C 2.535283 6.258043 9.941587 4.324629 5.692339 19 C 6.533494 2.337207 2.342529 4.862467 4.316939 20 C 7.371681 4.107542 2.352072 4.143968 4.595001 21 C 5.818002 3.383969 5.776496 4.225477 1.341662 22 C 1.715563 6.008433 10.127346 5.048572 5.829425 23 C 7.477927 3.588525 1.340086 4.991889 4.853447 24 C 3.981457 7.638913 11.095955 5.128573 6.695320 25 C 7.008490 4.995676 6.174788 4.080484 2.086557 26 C 4.699586 8.729633 12.400804 6.498533 7.838532 27 C 4.972452 8.053849 11.023847 4.849852 6.784599 28 C 6.074763 10.004277 13.502426 7.427768 8.882101 29 C 6.290036 9.418509 12.244364 6.031747 7.964242 30 C 6.756562 10.312432 13.430517 7.226267 8.936986 31 C 8.190394 11.711257 14.695756 8.465042 10.198371 32 H 2.790088 2.390672 6.065838 3.303992 4.042676 33 H 3.267934 3.868241 7.411022 2.535630 2.078918 34 H 3.213928 2.281996 6.430293 3.349802 2.061125 35 H 4.399224 4.973685 6.907246 2.506103 5.190305 36 H 4.819712 3.961387 5.432196 3.116282 5.134222 37 H 3.893112 4.681871 7.064351 3.834962 5.915762 38 H 5.159763 4.537327 6.322844 0.973340 2.547307 39 H 6.417850 4.489266 4.494917 2.347518 3.911804 40 H 6.950575 2.580395 2.608046 5.832208 4.985493 41 H 8.324265 5.190448 2.589954 4.773591 5.426256 42 H 5.674320 2.965036 5.834071 4.872572 2.128720 43 H 2.451873 6.814892 11.087173 6.080655 6.626962 44 H 7.964892 5.994923 6.593046 4.683881 3.127289 45 H 4.425599 8.703565 12.638380 6.989383 8.069803 46 H 4.903152 7.429053 10.097007 3.920012 6.111396 47 H 6.776312 10.866673 14.499145 8.468270 9.795917 48 H 7.116032 9.895906 12.363524 6.198630 8.278703 6 7 8 9 10 6 N 0.000000 7 N 5.223243 0.000000 8 N 7.046974 2.253966 0.000000 9 N 7.614294 10.952302 13.042413 0.000000 10 C 3.211723 2.970015 4.411925 10.371324 0.000000 11 C 2.487816 4.469246 5.834298 10.045473 1.555651 12 C 3.587172 2.427380 3.601532 10.452360 1.547717 13 C 4.647122 3.294501 4.151106 11.795457 1.531810 14 C 2.991758 5.402373 6.896287 10.060836 2.546497 15 C 1.296016 4.945617 6.474988 8.868798 2.534196 16 C 5.513746 4.081611 4.241364 12.908650 2.561755 17 C 5.450164 3.621612 4.528055 12.159080 2.551089 18 C 1.380554 6.096137 7.849098 6.862727 4.403869 19 C 6.839345 4.972258 4.701295 14.199115 3.854723 20 C 6.787390 4.590344 4.962760 13.509875 3.842218 21 C 6.098064 2.198852 1.322498 12.509119 3.526181 22 C 2.315602 6.491667 7.944700 7.762486 4.759475 23 C 7.360847 5.159146 5.023197 14.444956 4.320940 24 C 2.460230 6.870995 8.786281 5.387842 5.524922 25 C 6.530418 1.322039 1.355434 12.104255 4.072649 26 C 3.739468 8.069665 9.897577 4.831486 6.813957 27 C 2.841041 6.692313 8.789060 4.832755 5.585355 28 C 4.877474 8.960752 10.877411 3.508941 7.919137 29 C 4.225326 7.738699 9.876007 3.509230 6.886102 30 C 5.070405 8.811944 10.866776 2.596025 7.949348 31 C 6.474457 9.970859 12.051399 1.157966 9.279350 32 H 3.328551 4.934368 5.913729 10.940658 2.140960 33 H 3.029976 2.720535 4.205149 9.479900 2.159225 34 H 3.991397 3.302339 3.914613 11.058697 2.200556 35 H 2.749350 5.335502 7.093282 9.267997 2.809220 36 H 4.031426 5.490599 6.787776 11.021969 2.768260 37 H 3.215751 6.408765 7.849066 10.085370 3.494241 38 H 3.796414 2.055598 4.153747 9.735483 1.936664 39 H 5.212436 3.579643 4.910856 11.445186 2.724059 40 H 7.582260 5.775362 5.182094 15.049437 4.715370 41 H 7.523884 5.205752 5.608488 13.909822 4.717778 42 H 6.396986 3.226252 2.154750 13.064741 3.916303 43 H 3.358377 7.322001 8.671756 7.725773 5.769949 44 H 7.264303 2.101882 2.150719 12.353768 4.910878 45 H 4.092163 8.462306 10.132171 5.636001 7.099743 46 H 2.467996 5.925924 8.084978 5.652460 4.800937 47 H 5.842486 9.918392 11.772832 3.488053 8.900793 48 H 4.860685 7.885883 10.086355 3.488009 7.220022 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530297 0.000000 14 C 1.530746 3.901758 3.061478 0.000000 15 C 1.507429 2.887609 3.860970 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845107 4.493063 17 C 3.547199 3.661636 1.395470 3.582552 4.888082 18 C 3.670709 4.420357 5.879362 4.269412 2.216284 19 C 4.441563 4.372761 2.449540 4.858479 5.828239 20 C 4.721723 4.817093 2.436700 4.643148 6.143974 21 C 4.797842 2.528162 3.431117 6.003443 5.391959 22 C 3.914168 4.502751 6.160765 4.777125 2.434823 23 C 5.056458 5.074940 2.789130 5.164603 6.511825 24 C 4.939291 5.566550 7.018211 5.311170 3.584966 25 C 5.598207 3.473440 4.010610 6.515586 6.179346 26 C 6.158889 6.712977 8.315891 6.568134 4.720253 27 C 5.223223 5.816165 7.022152 5.362471 4.126421 28 C 7.353566 7.851468 9.420752 7.641868 5.971158 29 C 6.586492 7.097444 8.296151 6.629226 5.512087 30 C 7.536128 8.018143 9.411343 7.667363 6.300800 31 C 8.920025 9.355814 10.719833 8.979296 7.721007 32 H 1.095089 2.808345 2.641744 2.159567 2.117332 33 H 2.859160 1.092764 3.455016 4.187534 2.640864 34 H 2.721358 1.089914 2.897960 4.203897 3.029702 35 H 2.159931 4.169753 3.512937 1.090458 2.735959 36 H 2.170102 4.239930 2.692711 1.092365 3.443322 37 H 2.162386 4.697362 4.010987 1.092027 2.722875 38 H 3.227088 2.448618 2.687793 3.764329 3.749617 39 H 3.732513 3.917605 2.133169 3.573587 4.907359 40 H 5.160205 5.044359 3.426037 5.651264 6.478726 41 H 5.602451 5.736743 3.423540 5.338562 6.998338 42 H 4.941567 2.861129 3.751464 6.230540 5.525958 43 H 4.949067 5.360522 7.157287 5.826018 3.494441 44 H 6.457822 4.456508 4.797956 7.242702 7.037470 45 H 6.334225 6.884759 8.582905 6.862462 4.839427 46 H 4.577715 5.205699 6.170103 4.620119 3.725578 47 H 8.291227 8.760398 10.408990 8.610906 6.866593 48 H 7.057955 7.533812 8.547113 6.969649 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632406 6.767386 0.000000 19 C 1.383852 2.789462 7.989876 0.000000 20 C 2.755944 1.392055 8.106608 2.427897 0.000000 21 C 3.400252 4.187263 6.864917 4.128012 4.807133 22 C 6.649530 7.246360 1.368321 8.004923 8.520171 23 C 2.362460 2.386186 8.616313 1.386713 1.385412 24 C 7.908640 7.745524 1.475053 9.256227 9.116738 25 C 4.532544 4.156435 7.381314 5.129667 4.788922 26 C 9.123770 9.106411 2.508175 10.485442 10.473441 27 C 8.096052 7.515075 2.483990 9.392808 8.887777 28 C 10.319336 10.100441 3.778964 11.672546 11.478992 29 C 9.419345 8.686431 3.763419 10.697821 10.046562 30 C 10.451227 9.912544 4.266726 11.768540 11.285596 31 C 11.805159 11.138213 5.704769 13.107088 12.499993 32 H 2.765460 3.843368 4.315227 3.984457 4.807884 33 H 4.122918 4.471165 3.654362 5.449174 5.722860 34 H 2.942330 4.211017 4.673973 4.230570 5.211014 35 H 4.556132 3.776717 4.068854 5.573158 4.937065 36 H 3.387564 2.956017 5.334725 4.162723 3.802224 37 H 4.577951 4.587854 4.291138 5.535409 5.539275 38 H 3.963758 2.855143 4.915675 5.014324 4.169088 39 H 3.354686 1.083650 6.547173 3.873072 2.148703 40 H 2.153642 3.872079 8.654300 1.082662 3.413147 41 H 3.838971 2.167445 8.869974 3.400266 1.083194 42 H 3.333061 4.694703 7.089159 3.995634 5.206003 43 H 7.564749 8.281323 2.213397 8.911525 9.543468 44 H 5.406883 4.676000 8.122771 5.876335 5.191850 45 H 9.247623 9.498321 2.735501 10.612434 10.840037 46 H 7.326588 6.549352 2.672384 8.578582 7.911222 47 H 11.255792 11.134126 4.655524 12.617855 12.511304 48 H 9.758341 8.770107 4.633547 10.981280 10.095524 21 22 23 24 25 21 C 0.000000 22 C 6.833192 0.000000 23 C 4.757381 8.824183 0.000000 24 C 7.927952 2.536965 9.767619 0.000000 25 C 2.091005 7.699686 5.218966 8.157957 0.000000 26 C 9.012414 3.023581 11.071415 1.401236 9.323962 27 C 8.091418 3.766463 9.712854 1.400757 7.972941 28 C 10.087470 4.405309 12.173986 2.421843 10.196610 29 C 9.271319 4.947950 10.947640 2.421763 8.973160 30 C 10.203669 5.203665 12.117461 2.791818 10.036518 31 C 11.465416 6.617548 13.394549 4.229876 11.154657 32 H 4.770379 4.231083 4.836012 5.697103 5.925027 33 H 3.246464 3.814675 6.102479 4.684962 3.888324 34 H 2.643256 4.438621 5.189344 5.964159 4.134464 35 H 6.320694 4.867885 5.699412 4.859996 6.509953 36 H 5.985818 5.798788 4.305947 6.373688 6.460860 37 H 6.875721 4.679304 5.931984 5.331503 7.535591 38 H 3.771405 5.620903 5.059972 5.619234 3.252212 39 H 4.683098 7.216709 3.372613 7.354114 4.242445 40 H 4.579159 8.521114 2.162894 9.984537 5.827216 41 H 5.644741 9.388114 2.141290 9.781812 5.304542 42 H 1.081180 6.856223 4.882263 8.266493 3.151920 43 H 7.552474 1.079888 9.794439 2.941805 8.485294 44 H 3.135258 8.549812 5.752520 8.770852 1.080467 45 H 9.158607 2.728233 11.316556 2.161789 9.692180 46 H 7.445126 4.029840 8.801538 2.146367 7.210279 47 H 10.962672 5.069664 13.168889 3.406334 11.134058 48 H 9.599580 5.890130 11.099439 3.406530 9.076009 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790604 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438059 32 H 6.805975 6.151109 8.075781 7.530085 8.391198 33 H 5.786748 4.960787 6.884790 6.204674 7.063495 34 H 6.995861 6.430029 8.227424 7.750953 8.559163 35 H 6.180090 4.658289 7.120028 5.841374 6.973947 36 H 7.649626 6.346169 8.706506 7.581239 8.675780 37 H 6.462033 5.534633 7.555371 6.775191 7.690880 38 H 6.958615 5.260819 7.820181 6.350012 7.554626 39 H 8.744954 6.944571 9.631053 8.023988 9.310134 40 H 11.155517 10.227890 12.391005 11.559733 12.575308 41 H 11.162989 9.422656 12.094946 10.502498 11.794133 42 H 9.281163 8.591623 10.436002 9.826345 10.682717 43 H 2.917284 4.303902 4.247987 5.302281 5.277672 44 H 9.943491 8.441810 10.715239 9.332909 10.435129 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800428 0.000000 33 H 8.388796 3.331478 0.000000 34 H 9.937653 2.564110 1.782713 0.000000 35 H 8.222536 3.061684 4.264285 4.697655 0.000000 36 H 9.960107 2.503624 4.746100 4.523799 1.777639 37 H 9.003484 2.488684 4.907945 4.832006 1.774800 38 H 8.734667 4.038610 2.564728 3.506021 3.447963 39 H 10.467089 4.296960 4.513385 4.671067 3.444011 40 H 13.940346 4.520148 6.127556 4.696902 6.459943 41 H 12.944487 5.781705 6.577697 6.218651 5.487873 42 H 11.991252 4.678783 3.637629 2.535339 6.706555 43 H 6.619902 5.167470 4.629940 5.200471 5.930468 44 H 11.465019 6.865114 4.777782 5.186224 7.124139 45 H 4.587564 6.826797 5.993645 7.001282 6.635670 46 H 4.601497 5.589845 4.455425 5.929154 3.817656 47 H 2.673790 8.951760 7.780697 9.068339 8.134841 48 H 2.673132 8.066142 6.689305 8.290406 6.069908 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960531 4.799588 0.000000 39 H 3.088079 4.628139 2.393979 0.000000 40 H 4.983708 6.205688 5.989710 4.955669 0.000000 41 H 4.457564 6.227726 4.728978 2.502536 4.297242 42 H 6.207313 6.992164 4.582380 5.347740 4.209525 43 H 6.843347 5.656728 6.599078 8.271662 9.361444 44 H 7.147124 8.296634 3.769564 4.603971 6.602438 45 H 7.949976 6.661674 7.479988 9.248998 11.194666 46 H 5.529075 4.944610 4.338222 5.922131 9.465314 47 H 9.687175 8.461083 8.854993 10.690881 13.299205 48 H 7.836183 7.198829 6.441493 8.002385 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129652 0.000000 43 H 10.430326 7.506934 0.000000 44 H 5.508081 4.168238 9.338714 0.000000 45 H 11.601060 9.305455 2.268913 10.391007 0.000000 46 H 8.400451 8.012738 4.772809 7.647656 4.294946 47 H 13.148225 11.264420 4.704703 11.663120 2.461866 48 H 10.446991 10.245296 6.322059 9.321092 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893973 0.0617842 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867705056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000001 -0.000001 -0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000544 -0.000003125 -0.000002068 2 9 0.000000355 -0.000002429 -0.000000406 3 9 -0.000000118 0.000001269 0.000000285 4 8 -0.000000451 0.000001471 0.000000543 5 7 0.000000002 -0.000001065 0.000002814 6 7 0.000000317 -0.000000146 -0.000001555 7 7 -0.000000207 -0.000000116 0.000003662 8 7 -0.000000142 -0.000001076 0.000004917 9 7 -0.000000141 0.000002865 -0.000000689 10 6 0.000000226 -0.000000107 0.000000223 11 6 0.000000028 -0.000000512 -0.000001557 12 6 -0.000000082 -0.000001172 0.000001451 13 6 -0.000000032 0.000000380 -0.000000077 14 6 0.000000010 0.000000859 -0.000002930 15 6 0.000000208 -0.000001234 -0.000001325 16 6 -0.000000044 -0.000000957 0.000000133 17 6 -0.000000337 0.000001906 0.000000458 18 6 -0.000000026 -0.000000955 -0.000001664 19 6 0.000000342 -0.000000597 0.000000154 20 6 -0.000000411 0.000002247 0.000000597 21 6 0.000000220 -0.000002182 0.000003973 22 6 0.000000758 -0.000002953 -0.000001662 23 6 -0.000000282 0.000001013 -0.000000148 24 6 0.000000118 -0.000000318 -0.000001364 25 6 -0.000000527 0.000000315 0.000005439 26 6 0.000000415 -0.000001098 -0.000001550 27 6 -0.000000210 0.000001264 -0.000001025 28 6 0.000000166 -0.000000403 -0.000001324 29 6 -0.000000183 0.000002101 -0.000000515 30 6 0.000000094 0.000001389 -0.000001245 31 6 -0.000000821 0.000001937 -0.000000499 32 1 0.000000445 -0.000001363 -0.000002096 33 1 0.000000097 -0.000001449 0.000001556 34 1 0.000000368 -0.000002587 0.000000945 35 1 -0.000000158 0.000002044 -0.000002337 36 1 -0.000000055 0.000001528 -0.000002775 37 1 0.000000116 0.000000720 -0.000004000 38 1 -0.000000340 0.000001555 0.000001802 39 1 -0.000000411 0.000002891 0.000000718 40 1 0.000000226 -0.000001602 -0.000000270 41 1 -0.000000602 0.000003459 0.000000703 42 1 0.000000309 -0.000003052 0.000003277 43 1 0.000000707 -0.000003760 -0.000001877 44 1 -0.000000473 0.000000985 0.000005991 45 1 0.000000498 -0.000002317 -0.000002208 46 1 -0.000000225 0.000001971 -0.000000490 47 1 0.000000250 -0.000000980 -0.000001788 48 1 -0.000000540 0.000003388 -0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005991 RMS 0.000001659 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 0.000000092 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 75 92 DE= -6.18D-11 DEPred=-3.54D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00210 0.00365 0.00467 0.00542 Eigenvalues --- 0.00624 0.00940 0.01281 0.01494 0.01517 Eigenvalues --- 0.01639 0.01832 0.01947 0.02095 0.02107 Eigenvalues --- 0.02148 0.02155 0.02187 0.02193 0.02202 Eigenvalues --- 0.02203 0.02209 0.02217 0.02238 0.02258 Eigenvalues --- 0.02273 0.02277 0.02284 0.02320 0.02495 Eigenvalues --- 0.02511 0.02645 0.02743 0.02891 0.04085 Eigenvalues --- 0.04895 0.05198 0.05320 0.05640 0.05684 Eigenvalues --- 0.05723 0.05852 0.06777 0.06971 0.07125 Eigenvalues --- 0.07798 0.08422 0.08742 0.09268 0.12325 Eigenvalues --- 0.14695 0.15013 0.15367 0.15947 0.15991 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16027 0.16061 0.16100 0.16319 0.17283 Eigenvalues --- 0.17572 0.19429 0.20595 0.21378 0.22037 Eigenvalues --- 0.22527 0.22758 0.23293 0.23882 0.24099 Eigenvalues --- 0.24317 0.24515 0.24898 0.24967 0.25146 Eigenvalues --- 0.25293 0.25837 0.25975 0.27083 0.27900 Eigenvalues --- 0.28342 0.29048 0.29698 0.30957 0.31739 Eigenvalues --- 0.32618 0.33948 0.34079 0.34146 0.34571 Eigenvalues --- 0.34574 0.34638 0.34806 0.35077 0.35248 Eigenvalues --- 0.35471 0.35532 0.35542 0.35598 0.35676 Eigenvalues --- 0.35693 0.35733 0.35964 0.36114 0.36409 Eigenvalues --- 0.37271 0.40424 0.41002 0.42230 0.42686 Eigenvalues --- 0.43054 0.43482 0.44360 0.46011 0.46232 Eigenvalues --- 0.46751 0.46926 0.47324 0.47509 0.47658 Eigenvalues --- 0.48102 0.49450 0.49987 0.50799 0.52665 Eigenvalues --- 0.52970 0.53403 0.54997 0.56600 0.60800 Eigenvalues --- 0.63825 0.66590 1.30422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.42327656D-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: 0.44522 0.55478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 0.00000 1.89580 A36 1.98873 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.331405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554389 2.612621 2 9 0 -3.554110 -0.918770 1.742599 3 9 0 -6.940537 -0.985281 -1.485669 4 8 0 -0.784112 0.303325 -1.225314 5 7 0 -2.199480 2.004266 0.782261 6 7 0 1.568153 -1.038737 0.239117 7 7 0 -1.991294 2.741571 -0.328053 8 7 0 -3.824374 3.467277 0.764438 9 7 0 8.693702 0.786764 -1.728514 10 6 0 -1.506140 -0.181080 -0.119015 11 6 0 -0.868128 -1.540056 0.288633 12 6 0 -1.384170 0.833179 1.043666 13 6 0 -2.976523 -0.397996 -0.489641 14 6 0 -0.782417 -2.491862 -0.907153 15 6 0 0.497505 -1.352346 0.898679 16 6 0 -3.934371 -0.761376 0.455044 17 6 0 -3.421650 -0.240894 -1.802849 18 6 0 2.667402 -0.934165 1.067758 19 6 0 -5.270291 -0.964695 0.156676 20 6 0 -4.753933 -0.436086 -2.156035 21 6 0 -3.301388 2.439510 1.411881 22 6 0 2.413735 -1.176015 2.390432 23 6 0 -5.653374 -0.794677 -1.165185 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989408 3.607826 -0.293995 26 6 0 5.156441 -0.667257 1.223919 27 6 0 4.031450 -0.129850 -0.846050 28 6 0 6.373269 -0.316065 0.661470 29 6 0 5.243961 0.222340 -1.419643 30 6 0 6.418305 0.131022 -0.664600 31 6 0 7.678722 0.494262 -1.254020 32 1 0 -1.521190 -1.971806 1.054347 33 1 0 -0.339215 1.142133 1.125830 34 1 0 -1.713629 0.407237 1.991264 35 1 0 -0.121851 -2.072999 -1.666960 36 1 0 -1.771668 -2.649986 -1.342628 37 1 0 -0.383963 -3.456940 -0.587181 38 1 0 -1.023636 1.239240 -1.343983 39 1 0 -2.696356 0.033150 -2.559913 40 1 0 -5.980226 -1.242358 0.925475 41 1 0 -5.096623 -0.315127 -3.176448 42 1 0 -3.668966 1.986795 2.322312 43 1 0 3.092685 -1.145346 3.229624 44 1 0 -3.111395 4.364570 -1.055485 45 1 0 5.134139 -1.028032 2.246472 46 1 0 3.114006 -0.062530 -1.418692 47 1 0 7.288001 -0.391176 1.238466 48 1 0 5.287309 0.568508 -2.446189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533259 4.239683 6.295226 0.000000 5 N 4.974393 3.361756 6.046364 2.987780 0.000000 6 N 2.561299 5.339703 8.681909 3.078772 4.873390 7 N 5.886108 4.486434 6.302738 2.864858 1.348984 8 N 7.043134 4.501916 5.882068 4.817977 2.186549 9 N 9.345892 12.843924 15.736218 9.503467 11.244898 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350597 2.386869 3.818165 12 C 3.569196 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953737 4.144646 6.366076 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258023 9.941584 4.324639 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818006 3.383975 5.776538 4.225489 1.341662 22 C 1.715563 6.008414 10.127337 5.048593 5.829421 23 C 7.477917 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638890 11.095957 5.128578 6.695279 25 C 7.008512 4.995665 6.174799 4.080492 2.086557 26 C 4.699586 8.729604 12.400802 6.498534 7.838474 27 C 4.972453 8.053832 11.023855 4.849857 6.784566 28 C 6.074763 10.004247 13.502426 7.427766 8.882036 29 C 6.290038 9.418490 12.244374 6.031747 7.964199 30 C 6.756563 10.312407 13.430523 7.226264 8.936928 31 C 8.190394 11.711230 14.695763 8.465036 10.198305 32 H 2.790084 2.390677 6.065825 3.303992 4.042679 33 H 3.267966 3.868239 7.411024 2.535629 2.078918 34 H 3.213932 2.281994 6.430298 3.349802 2.061125 35 H 4.399210 4.973705 6.907277 2.506104 5.190310 36 H 4.819706 3.961418 5.432210 3.116260 5.134222 37 H 3.893097 4.681882 7.064351 3.834961 5.915762 38 H 5.159793 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950559 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674313 2.965058 5.834135 4.872588 2.128720 43 H 2.451872 6.814871 11.087162 6.080680 6.626963 44 H 7.964917 5.994910 6.593049 4.683887 3.127289 45 H 4.425597 8.703534 12.638375 6.989385 8.069741 46 H 4.903154 7.429043 10.097019 3.920021 6.111381 47 H 6.776311 10.866640 14.499144 8.468267 9.795844 48 H 7.116034 9.895889 12.363538 6.198629 8.278665 6 7 8 9 10 6 N 0.000000 7 N 5.223225 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614295 10.952247 13.042323 0.000000 10 C 3.211714 2.970010 4.411939 10.371306 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587141 2.427380 3.601532 10.452303 1.547717 13 C 4.647119 3.294491 4.151132 11.795449 1.531810 14 C 2.991769 5.402367 6.896307 10.060858 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081596 4.241383 12.908636 2.561756 17 C 5.450166 3.621608 4.528099 12.159086 2.551089 18 C 1.380554 6.096128 7.849067 6.862728 4.403864 19 C 6.839341 4.972242 4.701322 14.199108 3.854723 20 C 6.787394 4.590338 4.962810 13.509887 3.842218 21 C 6.098033 2.198852 1.322498 12.509030 3.526194 22 C 2.315602 6.491681 7.944685 7.762487 4.759479 23 C 7.360847 5.159134 5.023239 14.444961 4.320940 24 C 2.460231 6.870971 8.786231 5.387843 5.524912 25 C 6.530400 1.322040 1.355434 12.104186 4.072654 26 C 3.739472 8.069625 9.897501 4.831486 6.813944 27 C 2.841038 6.692296 8.789024 4.832755 5.585347 28 C 4.877477 8.960705 10.877325 3.508941 7.919121 29 C 4.225324 7.738670 9.875957 3.509230 6.886090 30 C 5.070406 8.811901 10.866702 2.596025 7.949333 31 C 6.474458 9.970809 12.051315 1.157967 9.279333 32 H 3.328552 4.934365 5.913740 10.940661 2.140959 33 H 3.029935 2.720541 4.205143 9.479829 2.159224 34 H 3.991360 3.302339 3.914612 11.058632 2.200556 35 H 2.749353 5.335502 7.093309 9.268011 2.809225 36 H 4.031432 5.490582 6.787800 11.021985 2.768254 37 H 3.215778 6.408760 7.849081 10.085419 3.494241 38 H 3.796414 2.055597 4.153760 9.735464 1.936663 39 H 5.212441 3.579645 4.910902 11.445199 2.724058 40 H 7.582254 5.775344 5.182113 15.049424 4.715371 41 H 7.523890 5.205749 5.608545 13.909844 4.717778 42 H 6.396950 3.226252 2.154750 13.064641 3.916322 43 H 3.358377 7.322024 8.671743 7.725774 5.769955 44 H 7.264289 2.101882 2.150719 12.353703 4.910881 45 H 4.092169 8.462262 10.132086 5.635999 7.099730 46 H 2.467990 5.925923 8.084968 5.652460 4.800933 47 H 5.842490 9.918337 11.772733 3.488053 8.900776 48 H 4.860682 7.885859 10.086315 3.488010 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493059 17 C 3.547195 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431146 6.003462 5.391950 22 C 3.914168 4.502746 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164614 6.511823 24 C 4.939292 5.566512 7.018206 5.311183 3.584967 25 C 5.598211 3.473441 4.010618 6.515594 6.179348 26 C 6.158894 6.712927 8.315882 6.568157 4.720256 27 C 5.223221 5.816131 7.022151 5.362476 4.126420 28 C 7.353570 7.851414 9.420743 7.641892 5.971161 29 C 6.586491 7.097403 8.296148 6.629235 5.512086 30 C 7.536130 8.018093 9.411337 7.667382 6.300801 31 C 8.920026 9.355760 10.719825 8.979316 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651284 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751505 6.230569 5.525946 43 H 4.949067 5.360522 7.157286 5.826014 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334233 6.884708 8.582896 6.862491 4.839432 46 H 4.577710 5.205678 6.170107 4.620112 3.725575 47 H 8.291232 8.760339 10.408979 8.610935 6.866596 48 H 7.057952 7.533775 8.547112 6.969653 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400276 4.187304 6.864878 4.128042 4.807179 22 C 6.649519 7.246363 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532542 4.156455 7.381298 5.129667 4.788943 26 C 9.123754 9.106414 2.508175 10.485429 10.473445 27 C 8.096046 7.515085 2.483990 9.392806 8.887789 28 C 10.319320 10.100444 3.778965 11.672533 11.478998 29 C 9.419337 8.686440 3.763419 10.697818 10.046576 30 C 10.451214 9.912550 4.266727 11.768533 11.285606 31 C 11.805145 11.138220 5.704769 13.107080 12.500004 32 H 2.765456 3.843355 4.315227 3.984450 4.807870 33 H 4.122917 4.471167 3.654330 5.449174 5.722863 34 H 2.942333 4.211022 4.673934 4.230574 5.211020 35 H 4.556156 3.776738 4.068852 5.573187 4.937091 36 H 3.387588 2.956006 5.334730 4.162748 3.802221 37 H 4.577957 4.587848 4.291158 5.535414 5.539269 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333103 4.694755 7.089110 3.995688 5.206064 43 H 7.564736 8.281327 2.213398 8.911510 9.543468 44 H 5.406876 4.676014 8.122761 5.876328 5.191863 45 H 9.247605 9.498322 2.735502 10.612418 10.840039 46 H 7.326587 6.549366 2.672384 8.578585 7.911238 47 H 11.255773 11.134128 4.655525 12.617840 12.511308 48 H 9.758336 8.770119 4.633547 10.981281 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757423 8.824176 0.000000 24 C 7.927897 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218977 8.157925 0.000000 26 C 9.012336 3.023578 11.071412 1.401236 9.323908 27 C 8.091375 3.766467 9.712860 1.400757 7.972918 28 C 10.087383 4.405307 12.173984 2.421843 10.196547 29 C 9.271265 4.947953 10.947647 2.421763 8.973125 30 C 10.203593 5.203666 12.117464 2.791818 10.036463 31 C 11.465331 6.617548 13.394553 4.229876 11.154592 32 H 4.770392 4.231081 4.836000 5.697104 5.925030 33 H 3.246456 3.814677 6.102481 4.684912 3.888325 34 H 2.643254 4.438599 5.189350 5.964111 4.134463 35 H 6.320716 4.867875 5.699441 4.860000 6.509969 36 H 5.985844 5.798787 4.305961 6.373697 6.460862 37 H 6.875735 4.679307 5.931983 5.331535 7.535597 38 H 3.771417 5.620928 5.059966 5.619234 3.252220 39 H 4.683137 7.216718 3.372613 7.354124 4.242472 40 H 4.579183 8.521097 2.162894 9.984525 5.827211 41 H 5.644790 9.388118 2.141289 9.781824 5.304569 42 H 1.081180 6.856185 4.882325 8.266427 3.151920 43 H 7.552453 1.079887 9.794430 2.941806 8.485304 44 H 3.135258 8.549824 5.752523 8.770827 1.080467 45 H 9.158520 2.728226 11.316549 2.161789 9.692119 46 H 7.445107 4.029845 8.801548 2.146367 7.210279 47 H 10.962573 5.069660 13.168885 3.406335 11.133984 48 H 9.599534 5.890134 11.099450 3.406530 9.075982 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151107 8.075787 7.530085 8.391201 33 H 5.786687 4.960742 6.884724 6.204620 7.063431 34 H 6.995801 6.429988 8.227360 7.750905 8.559104 35 H 6.180103 4.658286 7.120042 5.841377 6.973957 36 H 7.649646 6.346169 8.706527 7.581242 8.675793 37 H 6.462081 5.534655 7.555423 6.775221 7.690924 38 H 6.958607 5.260821 7.820168 6.350006 7.554614 39 H 8.744963 6.944585 9.631063 8.024004 9.310147 40 H 11.155500 10.227885 12.390988 11.559727 12.575297 41 H 11.162999 9.422674 12.094960 10.502519 11.794151 42 H 9.281071 8.591572 10.435902 9.826281 10.682630 43 H 2.917278 4.303909 4.247983 5.302286 5.277674 44 H 9.943444 8.441795 10.715183 9.332880 10.435080 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388727 3.331485 0.000000 34 H 9.937591 2.564116 1.782712 0.000000 35 H 8.222548 3.061683 4.264270 4.697652 0.000000 36 H 9.960122 2.503629 4.746091 4.523806 1.777639 37 H 9.003530 2.488679 4.907941 4.832004 1.774801 38 H 8.734651 4.038609 2.564730 3.506022 3.447965 39 H 10.467102 4.296946 4.513387 4.671071 3.444025 40 H 13.940334 4.520144 6.127557 4.696905 6.459972 41 H 12.944508 5.781689 6.577700 6.218658 5.487898 42 H 11.991157 4.678803 3.637618 2.535338 6.706583 43 H 6.619904 5.167466 4.629950 5.200452 5.930457 44 H 11.464961 6.865115 4.777784 5.186223 7.124154 45 H 4.587562 6.826806 5.993584 7.001218 6.635687 46 H 4.601497 5.589839 4.455394 5.929127 3.817642 47 H 2.673790 8.951767 7.780626 9.068270 8.134859 48 H 2.673132 8.066140 6.689255 8.290364 6.069907 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088050 4.628128 2.393978 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207356 6.992185 4.582393 5.347786 4.209573 43 H 6.843344 5.656726 6.599108 8.271674 9.361422 44 H 7.147119 8.296639 3.769570 4.603994 6.602427 45 H 7.950003 6.661729 7.479979 9.249005 11.194645 46 H 5.529062 4.944614 4.338233 5.922148 9.465314 47 H 9.687201 8.461141 8.854977 10.690889 13.299185 48 H 7.836179 7.198851 6.441488 8.002402 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430330 7.506893 0.000000 44 H 5.508101 4.168238 9.338733 0.000000 45 H 11.601068 9.305353 2.268895 10.390953 0.000000 46 H 8.400472 8.012712 4.772818 7.647663 4.294946 47 H 13.148237 11.264306 4.704695 11.663051 2.461865 48 H 10.447015 10.245243 6.322066 9.321071 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868330726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 0.000000 0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000608 -0.000003157 -0.000001916 2 9 0.000000408 -0.000002428 -0.000000321 3 9 -0.000000205 0.000001268 0.000000229 4 8 -0.000000243 0.000001408 0.000000616 5 7 0.000000015 -0.000001184 0.000003007 6 7 0.000000150 -0.000000220 -0.000001456 7 7 -0.000000245 0.000000296 0.000003869 8 7 -0.000000149 -0.000001290 0.000005050 9 7 -0.000000398 0.000002741 -0.000000590 10 6 -0.000000003 0.000000010 0.000000215 11 6 0.000000159 -0.000000433 -0.000001610 12 6 0.000000143 -0.000001427 0.000001421 13 6 -0.000000061 0.000000342 0.000000208 14 6 0.000000009 0.000001037 -0.000002775 15 6 0.000000247 -0.000001074 -0.000001653 16 6 0.000000126 -0.000000876 -0.000000092 17 6 -0.000000339 0.000001920 0.000000444 18 6 0.000000314 -0.000001125 -0.000001514 19 6 0.000000078 -0.000000617 -0.000000104 20 6 -0.000000386 0.000002253 0.000000486 21 6 0.000000073 -0.000001973 0.000003721 22 6 0.000000531 -0.000002741 -0.000001825 23 6 -0.000000157 0.000000962 0.000000281 24 6 0.000000110 -0.000000312 -0.000001356 25 6 -0.000000340 0.000000102 0.000005088 26 6 0.000000258 -0.000001123 -0.000001712 27 6 -0.000000143 0.000001325 -0.000000804 28 6 0.000000159 -0.000000359 -0.000001496 29 6 -0.000000341 0.000002121 -0.000000617 30 6 -0.000000140 0.000001272 -0.000000924 31 6 -0.000000251 0.000002117 -0.000000761 32 1 0.000000345 -0.000001423 -0.000002009 33 1 0.000000115 -0.000001423 0.000001569 34 1 0.000000353 -0.000002575 0.000000915 35 1 -0.000000161 0.000002007 -0.000002406 36 1 -0.000000060 0.000001484 -0.000002795 37 1 0.000000148 0.000000659 -0.000004045 38 1 -0.000000356 0.000001555 0.000001818 39 1 -0.000000497 0.000002909 0.000000666 40 1 0.000000279 -0.000001612 -0.000000267 41 1 -0.000000588 0.000003479 0.000000689 42 1 0.000000279 -0.000003155 0.000003237 43 1 0.000000700 -0.000003735 -0.000001883 44 1 -0.000000541 0.000001033 0.000006048 45 1 0.000000510 -0.000002397 -0.000002121 46 1 -0.000000264 0.000001969 -0.000000556 47 1 0.000000264 -0.000000999 -0.000001763 48 1 -0.000000514 0.000003389 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000027 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 75 93 DE= -9.09D-12 DEPred=-4.33D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00184 0.00298 0.00463 0.00541 Eigenvalues --- 0.00631 0.00944 0.01281 0.01495 0.01518 Eigenvalues --- 0.01638 0.01831 0.01947 0.02095 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02193 0.02201 Eigenvalues --- 0.02203 0.02209 0.02217 0.02238 0.02256 Eigenvalues --- 0.02273 0.02277 0.02284 0.02319 0.02495 Eigenvalues --- 0.02512 0.02640 0.02737 0.02890 0.04091 Eigenvalues --- 0.04888 0.05185 0.05319 0.05639 0.05687 Eigenvalues --- 0.05723 0.05849 0.06759 0.06950 0.07105 Eigenvalues --- 0.07801 0.08431 0.08742 0.09262 0.12320 Eigenvalues --- 0.14698 0.14942 0.15361 0.15943 0.15992 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16027 0.16062 0.16100 0.16331 0.17295 Eigenvalues --- 0.17586 0.19497 0.20597 0.21184 0.22031 Eigenvalues --- 0.22510 0.22754 0.23294 0.23877 0.24093 Eigenvalues --- 0.24317 0.24488 0.24896 0.24962 0.25137 Eigenvalues --- 0.25291 0.25845 0.25976 0.27095 0.27860 Eigenvalues --- 0.28341 0.29079 0.29699 0.30941 0.31744 Eigenvalues --- 0.32599 0.33928 0.34075 0.34143 0.34566 Eigenvalues --- 0.34575 0.34625 0.34801 0.35084 0.35240 Eigenvalues --- 0.35471 0.35530 0.35547 0.35590 0.35671 Eigenvalues --- 0.35689 0.35728 0.35966 0.36112 0.36408 Eigenvalues --- 0.37223 0.40430 0.41017 0.42222 0.42682 Eigenvalues --- 0.43030 0.43460 0.44359 0.46001 0.46229 Eigenvalues --- 0.46754 0.46929 0.47312 0.47507 0.47660 Eigenvalues --- 0.48100 0.49496 0.50009 0.50750 0.52635 Eigenvalues --- 0.52959 0.53396 0.54999 0.56595 0.60779 Eigenvalues --- 0.63837 0.66616 1.30368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.71668400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73813 0.26187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 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3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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=-8.199697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554388 2.612624 2 9 0 -3.554108 -0.918761 1.742604 3 9 0 -6.940539 -0.985288 -1.485660 4 8 0 -0.784112 0.303317 -1.225319 5 7 0 -2.199478 2.004269 0.782249 6 7 0 1.568152 -1.038736 0.239120 7 7 0 -1.991292 2.741569 -0.328068 8 7 0 -3.824371 3.467281 0.764418 9 7 0 8.693700 0.786775 -1.728509 10 6 0 -1.506140 -0.181081 -0.119017 11 6 0 -0.868128 -1.540056 0.288638 12 6 0 -1.384168 0.833184 1.043660 13 6 0 -2.976523 -0.397999 -0.489639 14 6 0 -0.782418 -2.491868 -0.907143 15 6 0 0.497504 -1.352345 0.898683 16 6 0 -3.934370 -0.761374 0.455048 17 6 0 -3.421652 -0.240903 -1.802848 18 6 0 2.667402 -0.934165 1.067760 19 6 0 -5.270291 -0.964694 0.156682 20 6 0 -4.753936 -0.436097 -2.156031 21 6 0 -3.301385 2.439517 1.411866 22 6 0 2.413737 -1.176015 2.390434 23 6 0 -5.653375 -0.794682 -1.165178 24 6 0 3.972001 -0.574263 0.481010 25 6 0 -2.989405 3.607824 -0.294015 26 6 0 5.156446 -0.667301 1.223906 27 6 0 4.031442 -0.129802 -0.846032 28 6 0 6.373275 -0.316107 0.661458 29 6 0 5.243953 0.222391 -1.419625 30 6 0 6.418304 0.131028 -0.664596 31 6 0 7.678720 0.494271 -1.254016 32 1 0 -1.521191 -1.971802 1.054355 33 1 0 -0.339213 1.142137 1.125821 34 1 0 -1.713627 0.407247 1.991260 35 1 0 -0.121851 -2.073010 -1.666952 36 1 0 -1.771670 -2.649991 -1.342619 37 1 0 -0.383967 -3.456945 -0.587166 38 1 0 -1.023636 1.239232 -1.343992 39 1 0 -2.696358 0.033137 -2.559914 40 1 0 -5.980225 -1.242353 0.925484 41 1 0 -5.096626 -0.315143 -3.176445 42 1 0 -3.668963 1.986808 2.322300 43 1 0 3.092687 -1.145344 3.229625 44 1 0 -3.111392 4.364564 -1.055509 45 1 0 5.134148 -1.028116 2.246445 46 1 0 3.113994 -0.062448 -1.418664 47 1 0 7.288010 -0.391254 1.238442 48 1 0 5.287296 0.568596 -2.446158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533263 4.239683 6.295226 0.000000 5 N 4.974400 3.361757 6.046365 2.987779 0.000000 6 N 2.561299 5.339701 8.681909 3.078771 4.873387 7 N 5.886115 4.486435 6.302740 2.864858 1.348984 8 N 7.043141 4.501916 5.882068 4.817976 2.186549 9 N 9.345891 12.843920 15.736220 9.503466 11.244889 10 C 3.802849 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116811 6.350596 2.386870 3.818165 12 C 3.569202 2.875148 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827082 14 C 3.953734 4.144646 6.366075 2.813236 5.007729 15 C 1.744948 4.161221 7.819483 2.982472 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281112 17 C 6.218363 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258022 9.941584 4.324641 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595012 21 C 5.818013 3.383975 5.776538 4.225489 1.341662 22 C 1.715563 6.008414 10.127337 5.048597 5.829427 23 C 7.477918 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638888 11.095957 5.128578 6.695276 25 C 7.008519 4.995666 6.174800 4.080492 2.086557 26 C 4.699586 8.729607 12.400803 6.498542 7.838493 27 C 4.972452 8.053823 11.023854 4.849847 6.784536 28 C 6.074762 10.004249 13.502428 7.427772 8.882050 29 C 6.290036 9.418482 12.244374 6.031739 7.964170 30 C 6.756562 10.312403 13.430524 7.226264 8.936920 31 C 8.190393 11.711226 14.695764 8.465035 10.198297 32 H 2.790083 2.390676 6.065823 3.303992 4.042679 33 H 3.267974 3.868239 7.411024 2.535629 2.078918 34 H 3.213938 2.281994 6.430298 3.349803 2.061125 35 H 4.399207 4.973706 6.907279 2.506105 5.190311 36 H 4.819704 3.961419 5.432210 3.116257 5.134221 37 H 3.893092 4.681880 7.064348 3.834961 5.915762 38 H 5.159798 4.537323 6.322839 0.973340 2.547310 39 H 6.417858 4.489265 4.494917 2.347515 3.911817 40 H 6.950558 2.580395 2.608045 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426270 42 H 5.674320 2.965058 5.834134 4.872587 2.128720 43 H 2.451873 6.814871 11.087162 6.080684 6.626969 44 H 7.964924 5.994911 6.593051 4.683887 3.127289 45 H 4.425598 8.703540 12.638375 6.989397 8.069777 46 H 4.903152 7.429029 10.097017 3.920000 6.111327 47 H 6.776311 10.866645 14.499146 8.468277 9.795870 48 H 7.116032 9.895878 12.363538 6.198615 8.278620 6 7 8 9 10 6 N 0.000000 7 N 5.223222 0.000000 8 N 7.046944 2.253966 0.000000 9 N 7.614295 10.952238 13.042312 0.000000 10 C 3.211713 2.970010 4.411938 10.371304 0.000000 11 C 2.487817 4.469243 5.834308 10.045476 1.555651 12 C 3.587138 2.427380 3.601532 10.452296 1.547717 13 C 4.647118 3.294492 4.151132 11.795449 1.531810 14 C 2.991771 5.402367 6.896307 10.060863 2.546498 15 C 1.296017 4.945620 6.474984 8.868799 2.534198 16 C 5.513738 4.081597 4.241383 12.908635 2.561756 17 C 5.450166 3.621609 4.528098 12.159088 2.551089 18 C 1.380554 6.096128 7.849067 6.862727 4.403864 19 C 6.839340 4.972244 4.701322 14.199107 3.854723 20 C 6.787394 4.590339 4.962809 13.509889 3.842218 21 C 6.098030 2.198852 1.322498 12.509020 3.526194 22 C 2.315602 6.491687 7.944691 7.762485 4.759482 23 C 7.360847 5.159136 5.023239 14.444962 4.320940 24 C 2.460231 6.870969 8.786228 5.387842 5.524911 25 C 6.530397 1.322040 1.355434 12.104175 4.072654 26 C 3.739469 8.069646 9.897524 4.831486 6.813949 27 C 2.841041 6.692263 8.788991 4.832755 5.585338 28 C 4.877475 8.960721 10.877343 3.508941 7.919125 29 C 4.225327 7.738638 9.875923 3.509230 6.886082 30 C 5.070406 8.811893 10.866694 2.596025 7.949331 31 C 6.474458 9.970800 12.051306 1.157967 9.279331 32 H 3.328552 4.934365 5.913740 10.940662 2.140959 33 H 3.029932 2.720541 4.205144 9.479821 2.159224 34 H 3.991358 3.302339 3.914612 11.058625 2.200556 35 H 2.749353 5.335503 7.093309 9.268015 2.809226 36 H 4.031433 5.490580 6.787798 11.021989 2.768253 37 H 3.215782 6.408760 7.849080 10.085428 3.494241 38 H 3.796412 2.055596 4.153759 9.735461 1.936663 39 H 5.212441 3.579645 4.910900 11.445202 2.724058 40 H 7.582253 5.775346 5.182114 15.049423 4.715371 41 H 7.523891 5.205751 5.608544 13.909847 4.717778 42 H 6.396947 3.226252 2.154750 13.064631 3.916322 43 H 3.358377 7.322030 8.671750 7.725770 5.769958 44 H 7.264286 2.101882 2.150719 12.353692 4.910881 45 H 4.092163 8.462301 10.132130 5.636000 7.099740 46 H 2.467997 5.925863 8.084908 5.652460 4.800916 47 H 5.842487 9.918366 11.772765 3.488053 8.900783 48 H 4.860686 7.885807 10.086261 3.488009 7.219999 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845124 4.493058 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420330 5.879359 4.269419 2.216284 19 C 4.441563 4.372762 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431145 6.003462 5.391951 22 C 3.914168 4.502751 6.160766 4.777122 2.434823 23 C 5.056456 5.074943 2.789130 5.164614 6.511822 24 C 4.939292 5.566509 7.018206 5.311184 3.584967 25 C 5.598211 3.473441 4.010618 6.515594 6.179348 26 C 6.158890 6.712941 8.315886 6.568145 4.720254 27 C 5.223226 5.816108 7.022146 5.362495 4.126422 28 C 7.353568 7.851424 9.420746 7.641884 5.971159 29 C 6.586495 7.097382 8.296143 6.629253 5.512088 30 C 7.536131 8.018087 9.411336 7.667386 6.300801 31 C 8.920027 9.355753 10.719824 8.979321 7.721008 32 H 1.095088 2.808351 2.641735 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159930 4.169751 3.512959 1.090458 2.735953 36 H 2.170102 4.239928 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010986 1.092027 2.722881 38 H 3.227089 2.448620 2.687790 3.764323 3.749630 39 H 3.732507 3.917609 2.133168 3.573579 4.907362 40 H 5.160207 5.044359 3.426038 5.651284 6.478719 41 H 5.602446 5.736748 3.423540 5.338562 6.998339 42 H 4.941581 2.861129 3.751504 6.230568 5.525946 43 H 4.949067 5.360527 7.157288 5.826013 3.494441 44 H 6.457825 4.456508 4.797959 7.242706 7.037474 45 H 6.334226 6.884735 8.582902 6.862467 4.839427 46 H 4.577718 5.205637 6.170096 4.620148 3.725580 47 H 8.291229 8.760358 10.408985 8.610920 6.866593 48 H 7.057958 7.533742 8.547104 6.969680 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767391 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400276 4.187303 6.864878 4.128043 4.807178 22 C 6.649520 7.246365 1.368322 8.004910 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908627 7.745530 1.475054 9.256218 9.116745 25 C 4.532543 4.156455 7.381298 5.129668 4.788943 26 C 9.123757 9.106417 2.508175 10.485431 10.473448 27 C 8.096040 7.515082 2.483990 9.392802 8.887788 28 C 10.319322 10.100448 3.778964 11.672535 11.479000 29 C 9.419332 8.686439 3.763419 10.697815 10.046575 30 C 10.451212 9.912552 4.266727 11.768532 11.285608 31 C 11.805143 11.138221 5.704769 13.107079 12.500006 32 H 2.765454 3.843354 4.315226 3.984448 4.807869 33 H 4.122917 4.471168 3.654330 5.449174 5.722863 34 H 2.942333 4.211022 4.673933 4.230574 5.211020 35 H 4.556158 3.776741 4.068851 5.573189 4.937093 36 H 3.387588 2.956003 5.334730 4.162748 3.802220 37 H 4.577956 4.587847 4.291160 5.535411 5.539267 38 H 3.963754 2.855141 4.915685 5.014319 4.169085 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333103 4.694753 7.089110 3.995687 5.206063 43 H 7.564737 8.281330 2.213397 8.911510 9.543470 44 H 5.406877 4.676014 8.122762 5.876330 5.191864 45 H 9.247610 9.498326 2.735501 10.612421 10.840041 46 H 7.326577 6.549360 2.672384 8.578577 7.911235 47 H 11.255777 11.134133 4.655525 12.617843 12.511312 48 H 9.758327 8.770115 4.633547 10.981275 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757422 8.824176 0.000000 24 C 7.927894 2.536965 9.767619 0.000000 25 C 2.091005 7.699697 5.218978 8.157922 0.000000 26 C 9.012356 3.023579 11.071413 1.401236 9.323931 27 C 8.091345 3.766463 9.712858 1.400757 7.972884 28 C 10.087398 4.405308 12.173986 2.421843 10.196565 29 C 9.271234 4.947950 10.947646 2.421763 8.973090 30 C 10.203585 5.203664 12.117465 2.791818 10.036455 31 C 11.465322 6.617546 13.394553 4.229876 11.154583 32 H 4.770392 4.231081 4.835998 5.697104 5.925030 33 H 3.246457 3.814683 6.102481 4.684909 3.888325 34 H 2.643254 4.438603 5.189350 5.964108 4.134463 35 H 6.320717 4.867872 5.699443 4.860000 6.509970 36 H 5.985843 5.798786 4.305960 6.373698 6.460860 37 H 6.875735 4.679304 5.931981 5.331539 7.535597 38 H 3.771416 5.620933 5.059967 5.619233 3.252219 39 H 4.683136 7.216721 3.372613 7.354126 4.242472 40 H 4.579184 8.521096 2.162894 9.984523 5.827212 41 H 5.644789 9.388120 2.141289 9.781825 5.304569 42 H 1.081180 6.856189 4.882324 8.266424 3.151920 43 H 7.552459 1.079887 9.794431 2.941804 8.485311 44 H 3.135258 8.549830 5.752524 8.770824 1.080467 45 H 9.158560 2.728231 11.316551 2.161789 9.692162 46 H 7.445053 4.029841 8.801544 2.146367 7.210216 47 H 10.962601 5.069662 13.168888 3.406335 11.134017 48 H 9.599486 5.890130 11.099447 3.406529 9.075925 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151112 8.075784 7.530089 8.391201 33 H 5.786705 4.960712 6.884736 6.204593 7.063424 34 H 6.995813 6.429967 8.227369 7.750886 8.559098 35 H 6.180089 4.658306 7.120032 5.841395 6.973960 36 H 7.649634 6.346185 8.706518 7.581258 8.675797 37 H 6.462065 5.534685 7.555412 6.775248 7.690932 38 H 6.958620 5.260802 7.820179 6.349989 7.554612 39 H 8.744967 6.944584 9.631067 8.024003 9.310149 40 H 11.155501 10.227880 12.390989 11.559723 12.575295 41 H 11.163001 9.422675 12.094963 10.502520 11.794153 42 H 9.281089 8.591543 10.435916 9.826253 10.682622 43 H 2.917282 4.303902 4.247984 5.302280 5.277671 44 H 9.943468 8.441759 10.715202 9.332844 10.435072 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388719 3.331486 0.000000 34 H 9.937584 2.564117 1.782712 0.000000 35 H 8.222552 3.061683 4.264270 4.697652 0.000000 36 H 9.960126 2.503630 4.746090 4.523806 1.777639 37 H 9.003540 2.488678 4.907941 4.832004 1.774801 38 H 8.734647 4.038609 2.564730 3.506022 3.447966 39 H 10.467104 4.296945 4.513387 4.671071 3.444027 40 H 13.940333 4.520142 6.127557 4.696905 6.459974 41 H 12.944511 5.781688 6.577700 6.218657 5.487901 42 H 11.991148 4.678803 3.637619 2.535338 6.706583 43 H 6.619900 5.167467 4.629957 5.200456 5.930454 44 H 11.464951 6.865115 4.777784 5.186223 7.124155 45 H 4.587563 6.826798 5.993619 7.001244 6.635662 46 H 4.601497 5.589847 4.455341 5.929091 3.817683 47 H 2.673790 8.951763 7.780649 9.068286 8.134842 48 H 2.673132 8.066146 6.689214 8.290334 6.069936 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799588 0.000000 39 H 3.088047 4.628127 2.393978 0.000000 40 H 4.983741 6.205694 5.989705 4.955669 0.000000 41 H 4.457552 6.227715 4.728976 2.502538 4.297242 42 H 6.207355 6.992184 4.582393 5.347785 4.209573 43 H 6.843344 5.656724 6.599113 8.271676 9.361422 44 H 7.147117 8.296638 3.769569 4.603993 6.602429 45 H 7.949980 6.661694 7.480001 9.249010 11.194648 46 H 5.529094 4.944667 4.338194 5.922143 9.465307 47 H 9.687186 8.461120 8.854994 10.690895 13.299188 48 H 7.836205 7.198893 6.441459 8.002400 11.899771 41 42 43 44 45 41 H 0.000000 42 H 6.129714 0.000000 43 H 10.430332 7.506899 0.000000 44 H 5.508102 4.168238 9.338740 0.000000 45 H 11.601069 9.305390 2.268909 10.390998 0.000000 46 H 8.400472 8.012663 4.772809 7.647597 4.294946 47 H 13.148241 11.264333 4.704700 11.663086 2.461866 48 H 10.447017 10.245199 6.322058 9.321011 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868446006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000629 -0.000003198 -0.000001912 2 9 0.000000407 -0.000002432 -0.000000303 3 9 -0.000000226 0.000001268 0.000000228 4 8 -0.000000227 0.000001413 0.000000674 5 7 -0.000000048 -0.000001130 0.000003003 6 7 -0.000000098 -0.000000223 -0.000001376 7 7 -0.000000306 0.000000341 0.000003794 8 7 -0.000000045 -0.000001306 0.000005194 9 7 -0.000000568 0.000002702 -0.000000500 10 6 -0.000000061 0.000000024 0.000000077 11 6 0.000000227 -0.000000400 -0.000001598 12 6 0.000000222 -0.000001492 0.000001370 13 6 -0.000000067 0.000000376 0.000000232 14 6 0.000000027 0.000001042 -0.000002770 15 6 0.000000463 -0.000001009 -0.000001801 16 6 0.000000237 -0.000000856 -0.000000058 17 6 -0.000000373 0.000001922 0.000000448 18 6 0.000000271 -0.000001155 -0.000001581 19 6 0.000000014 -0.000000630 -0.000000085 20 6 -0.000000333 0.000002259 0.000000471 21 6 -0.000000057 -0.000001915 0.000003696 22 6 0.000000499 -0.000002750 -0.000001736 23 6 -0.000000161 0.000000980 0.000000195 24 6 0.000000227 -0.000000307 -0.000001302 25 6 -0.000000253 -0.000000003 0.000005022 26 6 0.000000225 -0.000001112 -0.000001706 27 6 -0.000000180 0.000001305 -0.000000801 28 6 0.000000040 -0.000000377 -0.000001291 29 6 -0.000000446 0.000002077 -0.000000750 30 6 -0.000000354 0.000001221 -0.000000859 31 6 0.000000290 0.000002265 -0.000001026 32 1 0.000000303 -0.000001446 -0.000001969 33 1 0.000000152 -0.000001420 0.000001575 34 1 0.000000317 -0.000002610 0.000000971 35 1 -0.000000171 0.000002002 -0.000002404 36 1 -0.000000060 0.000001471 -0.000002795 37 1 0.000000153 0.000000669 -0.000004059 38 1 -0.000000378 0.000001533 0.000001837 39 1 -0.000000505 0.000002911 0.000000665 40 1 0.000000266 -0.000001615 -0.000000253 41 1 -0.000000577 0.000003477 0.000000725 42 1 0.000000296 -0.000003161 0.000003229 43 1 0.000000705 -0.000003733 -0.000001863 44 1 -0.000000551 0.000001039 0.000006068 45 1 0.000000508 -0.000002329 -0.000002117 46 1 -0.000000272 0.000001902 -0.000000587 47 1 0.000000317 -0.000000933 -0.000001732 48 1 -0.000000479 0.000003344 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000073 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 75 94 DE= -1.36D-11 DEPred=-8.20D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00229 0.00342 0.00457 0.00574 Eigenvalues --- 0.00683 0.00945 0.01322 0.01513 0.01520 Eigenvalues --- 0.01643 0.01830 0.01949 0.02094 0.02106 Eigenvalues --- 0.02148 0.02156 0.02186 0.02193 0.02202 Eigenvalues --- 0.02202 0.02208 0.02216 0.02238 0.02264 Eigenvalues --- 0.02273 0.02279 0.02286 0.02320 0.02499 Eigenvalues --- 0.02518 0.02640 0.02782 0.02926 0.04083 Eigenvalues --- 0.04882 0.05191 0.05320 0.05637 0.05692 Eigenvalues --- 0.05724 0.05857 0.06876 0.07042 0.07248 Eigenvalues --- 0.07837 0.08434 0.08704 0.09270 0.12376 Eigenvalues --- 0.14563 0.14758 0.15463 0.15943 0.15991 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16028 0.16060 0.16099 0.16329 0.17291 Eigenvalues --- 0.17629 0.19359 0.20651 0.21089 0.22028 Eigenvalues --- 0.22519 0.22755 0.23339 0.23889 0.24112 Eigenvalues --- 0.24342 0.24534 0.24888 0.24962 0.25144 Eigenvalues --- 0.25288 0.25818 0.25985 0.27116 0.27882 Eigenvalues --- 0.28293 0.29088 0.29680 0.30940 0.31687 Eigenvalues --- 0.32564 0.33924 0.34069 0.34171 0.34565 Eigenvalues --- 0.34574 0.34624 0.34808 0.35108 0.35262 Eigenvalues --- 0.35471 0.35529 0.35538 0.35599 0.35662 Eigenvalues --- 0.35695 0.35732 0.35970 0.36108 0.36416 Eigenvalues --- 0.37267 0.40456 0.41101 0.42210 0.42712 Eigenvalues --- 0.43026 0.43422 0.44439 0.45997 0.46282 Eigenvalues --- 0.46759 0.47026 0.47319 0.47525 0.47667 Eigenvalues --- 0.48122 0.49483 0.50008 0.51039 0.52668 Eigenvalues --- 0.52982 0.53506 0.55001 0.56626 0.60895 Eigenvalues --- 0.63902 0.66919 1.30461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.10331033D-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= 1.45581489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 -0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89691 0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 -0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 0.00000 0.00000 -0.00001 -0.00001 3.02886 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00001 -0.00001 -1.02039 D11 1.05646 0.00000 0.00000 -0.00001 -0.00001 1.05645 D12 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D13 1.96553 -0.00000 0.00000 -0.00003 -0.00003 1.96549 D14 -2.24082 0.00000 0.00000 -0.00003 -0.00003 -2.24085 D15 -0.17106 -0.00000 0.00000 -0.00003 -0.00003 -0.17109 D16 -0.02011 -0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 0.00001 0.00001 -3.01891 D19 0.12948 -0.00000 0.00000 0.00002 0.00002 0.12950 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 -0.00001 -0.00001 -0.92499 D31 1.22747 0.00000 0.00000 -0.00002 -0.00002 1.22745 D32 -3.00605 -0.00000 0.00000 -0.00001 -0.00001 -3.00606 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99103 D34 -0.83858 0.00000 0.00000 -0.00001 -0.00001 -0.83859 D35 1.21109 -0.00000 0.00000 -0.00001 -0.00001 1.21108 D36 1.16896 0.00000 0.00000 -0.00001 -0.00001 1.16895 D37 -2.96178 0.00000 0.00000 -0.00001 -0.00001 -2.96180 D38 -0.91211 -0.00000 0.00000 -0.00001 -0.00001 -0.91213 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10201 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18381 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95609 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93496 D53 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10698 -0.00000 0.00000 -0.00001 -0.00001 1.10696 D55 -0.99398 -0.00000 0.00000 -0.00001 -0.00001 -0.99400 D56 -3.08675 -0.00000 0.00000 -0.00001 -0.00001 -3.08676 D57 -1.06129 0.00000 0.00000 -0.00001 -0.00001 -1.06130 D58 3.12094 0.00000 0.00000 -0.00001 -0.00001 3.12093 D59 1.02817 0.00000 0.00000 -0.00001 -0.00001 1.02816 D60 -3.12774 -0.00000 0.00000 -0.00001 -0.00001 -3.12775 D61 1.05449 -0.00000 0.00000 -0.00001 -0.00001 1.05448 D62 -1.03828 -0.00000 0.00000 -0.00001 -0.00001 -1.03829 D63 1.86204 -0.00000 0.00000 -0.00003 -0.00003 1.86201 D64 -1.28189 -0.00000 0.00000 -0.00003 -0.00003 -1.28192 D65 -2.25747 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0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 0.00000 0.00000 0.00001 0.00001 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95576 -0.00000 0.00000 -0.00009 -0.00009 -2.95586 D90 0.18594 -0.00000 0.00000 -0.00009 -0.00009 0.18585 D91 0.19428 -0.00000 0.00000 -0.00010 -0.00010 0.19418 D92 -2.94720 -0.00000 0.00000 -0.00010 -0.00010 -2.94730 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 -0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12011 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12404 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000511 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-6.343955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755241 -1.554346 2.612629 2 9 0 -3.554125 -0.918801 1.742584 3 9 0 -6.940517 -0.985281 -1.485721 4 8 0 -0.784103 0.303365 -1.225278 5 7 0 -2.199511 2.004262 0.782305 6 7 0 1.568161 -1.038731 0.239118 7 7 0 -1.991311 2.741593 -0.327990 8 7 0 -3.824441 3.467234 0.764459 9 7 0 8.693719 0.786682 -1.728559 10 6 0 -1.506140 -0.181063 -0.118996 11 6 0 -0.868120 -1.540039 0.288638 12 6 0 -1.384191 0.833181 1.043702 13 6 0 -2.976517 -0.397984 -0.489640 14 6 0 -0.782404 -2.491833 -0.907157 15 6 0 0.497512 -1.352326 0.898684 16 6 0 -3.934372 -0.761388 0.455027 17 6 0 -3.421632 -0.240862 -1.802851 18 6 0 2.667410 -0.934149 1.067758 19 6 0 -5.270288 -0.964713 0.156642 20 6 0 -4.753910 -0.436058 -2.156054 21 6 0 -3.301449 2.439468 1.411898 22 6 0 2.413742 -1.175978 2.390435 23 6 0 -5.653358 -0.794673 -1.165219 24 6 0 3.972011 -0.574266 0.481001 25 6 0 -2.989446 3.607823 -0.293946 26 6 0 5.156444 -0.667188 1.223933 27 6 0 4.031469 -0.129940 -0.846086 28 6 0 6.373274 -0.316016 0.661474 29 6 0 5.243981 0.222228 -1.419690 30 6 0 6.418318 0.130980 -0.664626 31 6 0 7.678737 0.494199 -1.254057 32 1 0 -1.521180 -1.971801 1.054349 33 1 0 -0.339240 1.142145 1.125880 34 1 0 -1.713656 0.407223 1.991291 35 1 0 -0.121851 -2.072954 -1.666966 36 1 0 -1.771656 -2.649968 -1.342626 37 1 0 -0.383933 -3.456908 -0.587197 38 1 0 -1.023633 1.239279 -1.343937 39 1 0 -2.696333 0.033202 -2.559903 40 1 0 -5.980230 -1.242394 0.925429 41 1 0 -5.096589 -0.315082 -3.176468 42 1 0 -3.669044 1.986726 2.322310 43 1 0 3.092690 -1.145303 3.229629 44 1 0 -3.111428 4.364579 -1.055425 45 1 0 5.134136 -1.027889 2.246512 46 1 0 3.114031 -0.062674 -1.418744 47 1 0 7.287999 -0.391073 1.238486 48 1 0 5.287337 0.568326 -2.446259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442019 0.000000 3 F 8.737563 4.679105 0.000000 4 O 4.533233 4.239683 6.295226 0.000000 5 N 4.974369 3.361757 6.046357 2.987779 0.000000 6 N 2.561299 5.339719 8.681908 3.078770 4.873419 7 N 5.886076 4.486440 6.302743 2.864862 1.348984 8 N 7.043116 4.501899 5.882017 4.817964 2.186550 9 N 9.345895 12.843955 15.736205 9.503473 11.244973 10 C 3.802832 2.864258 5.661020 1.407078 2.463483 11 C 2.834862 3.116812 6.350599 2.386868 3.818165 12 C 3.569172 2.875150 6.370050 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827078 14 C 3.953749 4.144634 6.366066 2.813242 5.007728 15 C 1.744949 4.161234 7.819487 2.982459 4.307454 16 C 5.222691 1.351729 3.585183 3.725765 3.281109 17 C 6.218358 3.612100 3.610718 2.754330 3.635545 18 C 2.535283 6.258045 9.941586 4.324627 5.692335 19 C 6.533494 2.337207 2.342529 4.862466 4.316936 20 C 7.371679 4.107542 2.352072 4.143966 4.595004 21 C 5.817993 3.383957 5.776496 4.225478 1.341663 22 C 1.715563 6.008434 10.127344 5.048569 5.829418 23 C 7.477927 3.588525 1.340086 4.991888 4.853447 24 C 3.981458 7.638915 11.095954 5.128572 6.695318 25 C 7.008485 4.995662 6.174778 4.080486 2.086557 26 C 4.699586 8.729623 12.400801 6.498516 7.838479 27 C 4.972455 8.053865 11.023847 4.849873 6.784658 28 C 6.074764 10.004268 13.502421 7.427752 8.882057 29 C 6.290040 9.418524 12.244363 6.031764 7.964296 30 C 6.756565 10.312435 13.430514 7.226266 8.936990 31 C 8.190397 11.711260 14.695752 8.465041 10.198375 32 H 2.790090 2.390678 6.065838 3.303992 4.042675 33 H 3.267931 3.868242 7.411022 2.535626 2.078918 34 H 3.213918 2.281999 6.430300 3.349802 2.061126 35 H 4.399225 4.973691 6.907249 2.506103 5.190307 36 H 4.819714 3.961396 5.432198 3.116281 5.134223 37 H 3.893116 4.681879 7.064353 3.834962 5.915762 38 H 5.159763 4.537324 6.322838 0.973340 2.547310 39 H 6.417847 4.489266 4.494916 2.347516 3.911810 40 H 6.950578 2.580396 2.608045 5.832207 4.985488 41 H 8.324263 5.190448 2.589954 4.773590 5.426260 42 H 5.674309 2.965025 5.834077 4.872573 2.128720 43 H 2.451871 6.814891 11.087171 6.080654 6.626956 44 H 7.964887 5.994909 6.593032 4.683883 3.127289 45 H 4.425598 8.703546 12.638378 6.989357 8.069710 46 H 4.903157 7.429081 10.097010 3.920058 6.111511 47 H 6.776311 10.866658 14.499139 8.468247 9.795845 48 H 7.116036 9.895928 12.363524 6.198659 8.278794 6 7 8 9 10 6 N 0.000000 7 N 5.223246 0.000000 8 N 7.046975 2.253966 0.000000 9 N 7.614294 10.952312 13.042424 0.000000 10 C 3.211724 2.970015 4.411924 10.371324 0.000000 11 C 2.487816 4.469247 5.834297 10.045471 1.555652 12 C 3.587171 2.427380 3.601531 10.452362 1.547717 13 C 4.647122 3.294497 4.151102 11.795456 1.531810 14 C 2.991756 5.402373 6.896286 10.060828 2.546498 15 C 1.296016 4.945619 6.474986 8.868798 2.534196 16 C 5.513747 4.081603 4.241353 12.908651 2.561755 17 C 5.450162 3.621611 4.528058 12.159075 2.551088 18 C 1.380554 6.096136 7.849095 6.862729 4.403868 19 C 6.839347 4.972249 4.701283 14.199114 3.854723 20 C 6.787389 4.590342 4.962761 13.509869 3.842217 21 C 6.098064 2.198852 1.322498 12.509126 3.526180 22 C 2.315601 6.491663 7.944692 7.762491 4.759472 23 C 7.360847 5.159140 5.023191 14.444953 4.320940 24 C 2.460230 6.870997 8.786281 5.387844 5.524921 25 C 6.530422 1.322039 1.355434 12.104268 4.072648 26 C 3.739476 8.069613 9.897517 4.831487 6.813942 27 C 2.841031 6.692384 8.789131 4.832756 5.585373 28 C 4.877480 8.960708 10.877360 3.508941 7.919123 29 C 4.225319 7.738764 9.876074 3.509231 6.886116 30 C 5.070405 8.811951 10.866784 2.596025 7.949348 31 C 6.474457 9.970868 12.051409 1.157966 9.279349 32 H 3.328551 4.934366 5.913725 10.940657 2.140960 33 H 3.029975 2.720535 4.205150 9.479902 2.159224 34 H 3.991392 3.302339 3.914613 11.058695 2.200557 35 H 2.749347 5.335504 7.093284 9.267987 2.809220 36 H 4.031424 5.490598 6.787775 11.021959 2.768260 37 H 3.215750 6.408765 7.849064 10.085362 3.494242 38 H 3.796418 2.055601 4.153750 9.735488 1.936663 39 H 5.212434 3.579647 4.910864 11.445180 2.724058 40 H 7.582262 5.775352 5.182078 15.049438 4.715371 41 H 7.523882 5.205751 5.608492 13.909814 4.717777 42 H 6.396983 3.226252 2.154750 13.064745 3.916303 43 H 3.358377 7.321999 8.671750 7.725783 5.769946 44 H 7.264307 2.101882 2.150719 12.353784 4.910877 45 H 4.092178 8.462213 10.132063 5.635999 7.099719 46 H 2.467977 5.926058 8.085110 5.652461 4.800973 47 H 5.842495 9.918318 11.772746 3.488053 8.900772 48 H 4.860674 7.885992 10.086469 3.488010 7.220046 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530298 0.000000 14 C 1.530746 3.901758 3.061479 0.000000 15 C 1.507429 2.887608 3.860970 2.489522 0.000000 16 C 3.167946 3.064737 1.393537 3.845112 4.493065 17 C 3.547198 3.661638 1.395470 3.582550 4.888080 18 C 3.670709 4.420352 5.879361 4.269413 2.216285 19 C 4.441565 4.372761 2.449540 4.858484 5.828240 20 C 4.721722 4.817095 2.436700 4.643147 6.143972 21 C 4.797841 2.528162 3.431117 6.003443 5.391956 22 C 3.914168 4.502744 6.160763 4.777126 2.434822 23 C 5.056459 5.074941 2.789130 5.164605 6.511826 24 C 4.939291 5.566547 7.018210 5.311169 3.584967 25 C 5.598207 3.473440 4.010606 6.515586 6.179347 26 C 6.158898 6.712935 8.315880 6.568165 4.720260 27 C 5.223213 5.816208 7.022163 5.362429 4.126415 28 C 7.353572 7.851434 9.420742 7.641891 5.971163 29 C 6.586483 7.097481 8.296159 6.629188 5.512082 30 C 7.536127 8.018144 9.411342 7.667357 6.300801 31 C 8.920023 9.355815 10.719831 8.979289 7.721007 32 H 1.095088 2.808346 2.641743 2.159567 2.117333 33 H 2.859161 1.092765 3.455016 4.187532 2.640863 34 H 2.721358 1.089914 2.897964 4.203898 3.029697 35 H 2.159931 4.169753 3.512939 1.090458 2.735958 36 H 2.170102 4.239931 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010988 1.092027 2.722875 38 H 3.227088 2.448620 2.687789 3.764328 3.749620 39 H 3.732510 3.917608 2.133169 3.573582 4.907357 40 H 5.160209 5.044360 3.426038 5.651271 6.478729 41 H 5.602449 5.736745 3.423540 5.338559 6.998336 42 H 4.941565 2.861128 3.751466 6.230541 5.525954 43 H 4.949067 5.360516 7.157284 5.826018 3.494440 44 H 6.457821 4.456507 4.797950 7.242702 7.037471 45 H 6.334244 6.884687 8.582890 6.862521 4.839440 46 H 4.577695 5.205785 6.170125 4.620037 3.725567 47 H 8.291237 8.760343 10.408975 8.610945 6.866600 48 H 7.057940 7.533874 8.547128 6.969588 6.149794 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632407 6.767384 0.000000 19 C 1.383851 2.789462 7.989876 0.000000 20 C 2.755944 1.392055 8.106606 2.427897 0.000000 21 C 3.400246 4.187268 6.864911 4.128006 4.807137 22 C 6.649529 7.246356 1.368322 8.004922 8.520169 23 C 2.362461 2.386186 8.616312 1.386713 1.385412 24 C 7.908640 7.745521 1.475054 9.256228 9.116735 25 C 4.532533 4.156435 7.381313 5.129654 4.788919 26 C 9.123762 9.106402 2.508176 10.485436 10.473435 27 C 8.096064 7.515079 2.483990 9.392816 8.887778 28 C 10.319329 10.100432 3.778965 11.672540 11.478985 29 C 9.419355 8.686433 3.763419 10.697827 10.046562 30 C 10.451227 9.912540 4.266728 11.768540 11.285591 31 C 11.805159 11.138209 5.704770 13.107088 12.499988 32 H 2.765463 3.843366 4.315228 3.984459 4.807883 33 H 4.122918 4.471164 3.654357 5.449174 5.722859 34 H 2.942336 4.211022 4.673963 4.230576 5.211021 35 H 4.556136 3.776716 4.068853 5.573163 4.937065 36 H 3.387570 2.956014 5.334726 4.162729 3.802223 37 H 4.577956 4.587852 4.291140 5.535413 5.539273 38 H 3.963754 2.855139 4.915676 5.014318 4.169083 39 H 3.354686 1.083650 6.547170 3.873072 2.148702 40 H 2.153642 3.872079 8.654302 1.082662 3.413147 41 H 3.838971 2.167444 8.869971 3.400266 1.083194 42 H 3.333058 4.694711 7.089151 3.995634 5.206011 43 H 7.564748 8.281319 2.213398 8.911524 9.543465 44 H 5.406870 4.675998 8.122771 5.876320 5.191844 45 H 9.247609 9.498311 2.735504 10.612426 10.840032 46 H 7.326609 6.549365 2.672383 8.578596 7.911228 47 H 11.255779 11.134114 4.655526 12.617845 12.511295 48 H 9.758356 8.770114 4.633547 10.981290 10.095526 21 22 23 24 25 21 C 0.000000 22 C 6.833183 0.000000 23 C 4.757381 8.824181 0.000000 24 C 7.927950 2.536967 9.767618 0.000000 25 C 2.091005 7.699681 5.218958 8.157959 0.000000 26 C 9.012358 3.023576 11.071410 1.401236 9.323905 27 C 8.091479 3.766471 9.712857 1.400757 7.973016 28 C 10.087422 4.405308 12.173980 2.421843 10.196562 29 C 9.271377 4.947958 10.947641 2.421763 8.973231 30 C 10.203673 5.203669 12.117459 2.791819 10.036527 31 C 11.465421 6.617552 13.394546 4.229877 11.154668 32 H 4.770377 4.231084 4.836012 5.697103 5.925024 33 H 3.246465 3.814669 6.102479 4.684957 3.888325 34 H 2.643256 4.438609 5.189351 5.964152 4.134464 35 H 6.320695 4.867884 5.699415 4.859993 6.509955 36 H 5.985818 5.798789 4.305950 6.373686 6.460859 37 H 6.875720 4.679308 5.931986 5.331503 7.535590 38 H 3.771408 5.620903 5.059966 5.619236 3.252215 39 H 4.683106 7.216704 3.372613 7.354109 4.242452 40 H 4.579151 8.521115 2.162894 9.984539 5.827201 41 H 5.644747 9.388111 2.141289 9.781809 5.304543 42 H 1.081180 6.856210 4.882268 8.266488 3.151920 43 H 7.552466 1.079887 9.794437 2.941809 8.485291 44 H 3.135258 8.549809 5.752508 8.770856 1.080467 45 H 9.158506 2.728221 11.316551 2.161790 9.692076 46 H 7.445242 4.029851 8.801546 2.146366 7.210419 47 H 10.962593 5.069659 13.168881 3.406335 11.133975 48 H 9.599676 5.890141 11.099443 3.406530 9.076130 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805986 6.151099 8.075789 7.530076 8.391198 33 H 5.786696 4.960842 6.884748 6.204719 7.063495 34 H 6.995818 6.430063 8.227388 7.750982 8.559159 35 H 6.180118 4.658241 7.120049 5.841332 6.973938 36 H 7.649655 6.346129 8.706528 7.581202 8.675773 37 H 6.462082 5.534574 7.555410 6.775138 7.690874 38 H 6.958587 5.260863 7.820157 6.350049 7.554630 39 H 8.744945 6.944573 9.631043 8.023989 9.310129 40 H 11.155513 10.227899 12.391000 11.559741 12.575310 41 H 11.162984 9.422654 12.094939 10.502494 11.794126 42 H 9.281106 8.591676 10.435954 9.826395 10.682718 43 H 2.917274 4.303919 4.247983 5.302298 5.277682 44 H 9.943433 8.441890 10.715190 9.332986 10.435141 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150659 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800428 0.000000 33 H 8.388796 3.331480 0.000000 34 H 9.937651 2.564111 1.782712 0.000000 35 H 8.222526 3.061684 4.264282 4.697655 0.000000 36 H 9.960099 2.503625 4.746099 4.523802 1.777639 37 H 9.003477 2.488684 4.907944 4.832005 1.774800 38 H 8.734671 4.038609 2.564727 3.506022 3.447963 39 H 10.467083 4.296957 4.513384 4.671072 3.444007 40 H 13.940348 4.520152 6.127558 4.696909 6.459949 41 H 12.944481 5.781702 6.577696 6.218657 5.487872 42 H 11.991254 4.678780 3.637630 2.535340 6.706556 43 H 6.619912 5.167469 4.629937 5.200459 5.930467 44 H 11.465033 6.865111 4.777782 5.186224 7.124141 45 H 4.587562 6.826819 5.993555 7.001209 6.635726 46 H 4.601497 5.589824 4.455534 5.929224 3.817560 47 H 2.673790 8.951773 7.780631 9.068284 8.134878 48 H 2.673133 8.066127 6.689381 8.290458 6.069840 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960528 4.799588 0.000000 39 H 3.088072 4.628134 2.393976 0.000000 40 H 4.983716 6.205695 5.989705 4.955669 0.000000 41 H 4.457561 6.227722 4.728973 2.502536 4.297242 42 H 6.207316 6.992163 4.582383 5.347749 4.209522 43 H 6.843347 5.656729 6.599079 8.271658 9.361444 44 H 7.147122 8.296634 3.769566 4.603976 6.602420 45 H 7.950032 6.661765 7.479939 9.248987 11.194659 46 H 5.528998 4.944496 4.338311 5.922141 9.465329 47 H 9.687213 8.461146 8.854953 10.690867 13.299197 48 H 7.836122 7.198744 6.441555 8.002390 11.899791 41 42 43 44 45 41 H 0.000000 42 H 6.129663 0.000000 43 H 10.430323 7.506922 0.000000 44 H 5.508078 4.168238 9.338713 0.000000 45 H 11.601058 9.305354 2.268878 10.390901 0.000000 46 H 8.400452 8.012841 4.772830 7.647804 4.294946 47 H 13.148217 11.264341 4.704692 11.663033 2.461864 48 H 10.446987 10.245382 6.322080 9.321224 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893972 0.0617842 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869237775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2994 210. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000418 -0.000003122 -0.000002120 2 9 0.000000395 -0.000002426 -0.000000428 3 9 -0.000000295 0.000001243 0.000000219 4 8 -0.000000331 0.000001472 0.000000432 5 7 -0.000000315 -0.000001163 0.000002838 6 7 0.000000310 -0.000000182 -0.000001411 7 7 -0.000000019 0.000000064 0.000003680 8 7 -0.000000064 -0.000001111 0.000004932 9 7 -0.000000259 0.000002857 -0.000000619 10 6 0.000000281 -0.000000129 0.000000401 11 6 0.000000054 -0.000000381 -0.000001523 12 6 0.000000043 -0.000001227 0.000001396 13 6 -0.000000242 0.000000304 -0.000000038 14 6 -0.000000022 0.000000870 -0.000002886 15 6 0.000000281 -0.000001174 -0.000001415 16 6 0.000000143 -0.000000947 0.000000160 17 6 -0.000000332 0.000001918 0.000000422 18 6 0.000000026 -0.000001038 -0.000001646 19 6 0.000000069 -0.000000587 -0.000000149 20 6 -0.000000500 0.000002225 0.000000513 21 6 0.000000445 -0.000002126 0.000003942 22 6 0.000000767 -0.000002839 -0.000001638 23 6 0.000000026 0.000001015 0.000000204 24 6 0.000000139 -0.000000328 -0.000001368 25 6 -0.000000615 0.000000184 0.000005362 26 6 0.000000465 -0.000001089 -0.000001657 27 6 -0.000000192 0.000001345 -0.000001009 28 6 0.000000106 -0.000000374 -0.000001528 29 6 -0.000000098 0.000002113 -0.000000406 30 6 0.000000098 0.000001407 -0.000001123 31 6 -0.000000819 0.000001859 -0.000000577 32 1 0.000000392 -0.000001413 -0.000002039 33 1 0.000000067 -0.000001397 0.000001617 34 1 0.000000326 -0.000002613 0.000000902 35 1 -0.000000161 0.000002033 -0.000002355 36 1 -0.000000074 0.000001525 -0.000002789 37 1 0.000000116 0.000000697 -0.000004032 38 1 -0.000000297 0.000001601 0.000001831 39 1 -0.000000433 0.000002895 0.000000739 40 1 0.000000307 -0.000001612 -0.000000212 41 1 -0.000000591 0.000003473 0.000000687 42 1 0.000000214 -0.000003082 0.000003245 43 1 0.000000742 -0.000003722 -0.000001928 44 1 -0.000000513 0.000001002 0.000006018 45 1 0.000000494 -0.000002408 -0.000002149 46 1 -0.000000222 0.000001992 -0.000000526 47 1 0.000000238 -0.000001010 -0.000001765 48 1 -0.000000565 0.000003407 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006018 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000078 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 75 95 DE= 1.11D-10 DEPred=-6.34D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00211 0.00337 0.00461 0.00538 Eigenvalues --- 0.00627 0.00942 0.01277 0.01497 0.01518 Eigenvalues --- 0.01642 0.01832 0.01946 0.02096 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02202 Eigenvalues --- 0.02203 0.02209 0.02217 0.02238 0.02265 Eigenvalues --- 0.02274 0.02278 0.02285 0.02319 0.02495 Eigenvalues --- 0.02514 0.02642 0.02754 0.02923 0.04094 Eigenvalues --- 0.04887 0.05184 0.05315 0.05642 0.05689 Eigenvalues --- 0.05723 0.05846 0.06766 0.06960 0.07147 Eigenvalues --- 0.07838 0.08432 0.08722 0.09266 0.12348 Eigenvalues --- 0.14737 0.15010 0.15482 0.15946 0.15990 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16031 0.16061 0.16096 0.16332 0.17281 Eigenvalues --- 0.17626 0.19626 0.20614 0.21325 0.22042 Eigenvalues --- 0.22512 0.22752 0.23321 0.23913 0.24085 Eigenvalues --- 0.24340 0.24546 0.24900 0.24975 0.25143 Eigenvalues --- 0.25283 0.25833 0.25976 0.27146 0.27871 Eigenvalues --- 0.28342 0.29124 0.29707 0.31049 0.31830 Eigenvalues --- 0.32660 0.33949 0.34077 0.34244 0.34572 Eigenvalues --- 0.34579 0.34666 0.34797 0.35096 0.35269 Eigenvalues --- 0.35471 0.35527 0.35544 0.35608 0.35668 Eigenvalues --- 0.35695 0.35738 0.35980 0.36116 0.36445 Eigenvalues --- 0.37304 0.40486 0.41070 0.42275 0.42719 Eigenvalues --- 0.43011 0.43463 0.44348 0.45977 0.46257 Eigenvalues --- 0.46762 0.46960 0.47287 0.47519 0.47663 Eigenvalues --- 0.48133 0.49600 0.50004 0.50841 0.52741 Eigenvalues --- 0.53011 0.53456 0.54973 0.56621 0.60794 Eigenvalues --- 0.63888 0.66764 1.30574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.03293132D-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: 0.56976 0.43024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 -0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 -0.00000 0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09968 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 0.00000 2.07719 A72 2.10543 -0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 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 0.000041 0.000004 NO Predicted change in Energy=-4.508370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554385 2.612619 2 9 0 -3.554112 -0.918778 1.742595 3 9 0 -6.940535 -0.985280 -1.485679 4 8 0 -0.784111 0.303333 -1.225309 5 7 0 -2.199485 2.004264 0.782271 6 7 0 1.568154 -1.038737 0.239115 7 7 0 -1.991299 2.741574 -0.328039 8 7 0 -3.824380 3.467274 0.764453 9 7 0 8.693706 0.786751 -1.728520 10 6 0 -1.506140 -0.181077 -0.119013 11 6 0 -0.868127 -1.540054 0.288630 12 6 0 -1.384173 0.833178 1.043673 13 6 0 -2.976523 -0.397994 -0.489642 14 6 0 -0.782415 -2.491856 -0.907158 15 6 0 0.497505 -1.352344 0.898677 16 6 0 -3.934371 -0.761379 0.455039 17 6 0 -3.421648 -0.240886 -1.802850 18 6 0 2.667402 -0.934163 1.067757 19 6 0 -5.270291 -0.964699 0.156668 20 6 0 -4.753930 -0.436079 -2.156039 21 6 0 -3.301393 2.439505 1.411892 22 6 0 2.413735 -1.176011 2.390431 23 6 0 -5.653372 -0.794675 -1.165192 24 6 0 3.972003 -0.574265 0.481006 25 6 0 -2.989414 3.607828 -0.293978 26 6 0 5.156439 -0.667227 1.223928 27 6 0 4.031455 -0.129883 -0.846062 28 6 0 6.373267 -0.316039 0.661477 29 6 0 5.243967 0.222302 -1.419658 30 6 0 6.418307 0.131014 -0.664604 31 6 0 7.678725 0.494251 -1.254026 32 1 0 -1.521189 -1.971807 1.054344 33 1 0 -0.339219 1.142133 1.125839 34 1 0 -1.713634 0.407231 1.991268 35 1 0 -0.121850 -2.072990 -1.666964 36 1 0 -1.771666 -2.649980 -1.342634 37 1 0 -0.383959 -3.456934 -0.587189 38 1 0 -1.023637 1.239248 -1.343975 39 1 0 -2.696353 0.033162 -2.559912 40 1 0 -5.980227 -1.242367 0.925466 41 1 0 -5.096618 -0.315116 -3.176452 42 1 0 -3.668972 1.986786 2.322321 43 1 0 3.092684 -1.145342 3.229624 44 1 0 -3.111401 4.364575 -1.055465 45 1 0 5.134133 -1.027974 2.246490 46 1 0 3.114015 -0.062587 -1.418712 47 1 0 7.287995 -0.391127 1.238481 48 1 0 5.287319 0.568444 -2.446211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533255 4.239684 6.295226 0.000000 5 N 4.974387 3.361757 6.046364 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873395 7 N 5.886102 4.486434 6.302737 2.864859 1.348984 8 N 7.043128 4.501917 5.882069 4.817978 2.186549 9 N 9.345894 12.843929 15.736217 9.503469 11.244911 10 C 3.802843 2.864259 5.661021 1.407079 2.463485 11 C 2.834861 3.116812 6.350597 2.386869 3.818165 12 C 3.569190 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827082 14 C 3.953739 4.144644 6.366074 2.813238 5.007730 15 C 1.744948 4.161224 7.819484 2.982469 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258026 9.941584 4.324638 5.692315 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818001 3.383977 5.776540 4.225490 1.341662 22 C 1.715563 6.008416 10.127337 5.048589 5.829419 23 C 7.477918 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638894 11.095956 5.128577 6.695285 25 C 7.008506 4.995666 6.174799 4.080493 2.086557 26 C 4.699586 8.729604 12.400802 6.498529 7.838466 27 C 4.972454 8.053840 11.023855 4.849864 6.784591 28 C 6.074763 10.004248 13.502425 7.427762 8.882032 29 C 6.290039 9.418498 12.244374 6.031754 7.964224 30 C 6.756564 10.312411 13.430523 7.226266 8.936938 31 C 8.190395 11.711235 14.695762 8.465038 10.198318 32 H 2.790085 2.390677 6.065827 3.303992 4.042678 33 H 3.267959 3.868240 7.411024 2.535628 2.078918 34 H 3.213928 2.281995 6.430298 3.349802 2.061125 35 H 4.399212 4.973703 6.907274 2.506105 5.190310 36 H 4.819708 3.961415 5.432208 3.116262 5.134222 37 H 3.893101 4.681880 7.064350 3.834962 5.915762 38 H 5.159788 4.537323 6.322838 0.973340 2.547311 39 H 6.417854 4.489265 4.494917 2.347515 3.911816 40 H 6.950561 2.580395 2.608046 5.832207 4.985491 41 H 8.324261 5.190448 2.589954 4.773590 5.426269 42 H 5.674309 2.965060 5.834137 4.872588 2.128720 43 H 2.451872 6.814872 11.087162 6.080676 6.626961 44 H 7.964911 5.994911 6.593049 4.683888 3.127289 45 H 4.425597 8.703531 12.638375 6.989376 8.069719 46 H 4.903156 7.429054 10.097020 3.920036 6.111422 47 H 6.776310 10.866639 14.499142 8.468261 9.795832 48 H 7.116035 9.895900 12.363538 6.198640 8.278702 6 7 8 9 10 6 N 0.000000 7 N 5.223229 0.000000 8 N 7.046952 2.253966 0.000000 9 N 7.614295 10.952261 13.042339 0.000000 10 C 3.211716 2.970010 4.411940 10.371310 0.000000 11 C 2.487817 4.469243 5.834310 10.045475 1.555652 12 C 3.587146 2.427380 3.601532 10.452314 1.547717 13 C 4.647120 3.294491 4.151134 11.795451 1.531810 14 C 2.991767 5.402367 6.896308 10.060853 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081596 4.241384 12.908639 2.561756 17 C 5.450166 3.621607 4.528100 12.159086 2.551089 18 C 1.380554 6.096130 7.849069 6.862728 4.403864 19 C 6.839342 4.972242 4.701324 14.199109 3.854723 20 C 6.787393 4.590337 4.962812 13.509886 3.842218 21 C 6.098037 2.198853 1.322498 12.509044 3.526195 22 C 2.315602 6.491678 7.944682 7.762488 4.759478 23 C 7.360848 5.159133 5.023241 14.444961 4.320940 24 C 2.460231 6.870976 8.786237 5.387843 5.524914 25 C 6.530404 1.322040 1.355434 12.104201 4.072655 26 C 3.739474 8.069615 9.897491 4.831486 6.813941 27 C 2.841035 6.692323 8.789053 4.832756 5.585355 28 C 4.877479 8.960699 10.877319 3.508941 7.919119 29 C 4.225322 7.738698 9.875986 3.509230 6.886098 30 C 5.070406 8.811912 10.866714 2.596025 7.949336 31 C 6.474458 9.970822 12.051330 1.157967 9.279336 32 H 3.328552 4.934364 5.913740 10.940661 2.140959 33 H 3.029941 2.720541 4.205143 9.479842 2.159224 34 H 3.991365 3.302339 3.914612 11.058643 2.200556 35 H 2.749351 5.335503 7.093310 9.268006 2.809225 36 H 4.031431 5.490583 6.787801 11.021980 2.768254 37 H 3.215774 6.408760 7.849082 10.085410 3.494241 38 H 3.796415 2.055597 4.153761 9.735470 1.936663 39 H 5.212441 3.579644 4.910903 11.445198 2.724058 40 H 7.582255 5.775344 5.182115 15.049427 4.715371 41 H 7.523890 5.205748 5.608546 13.909840 4.717778 42 H 6.396954 3.226252 2.154750 13.064655 3.916323 43 H 3.358377 7.322020 8.671739 7.725777 5.769953 44 H 7.264293 2.101882 2.150719 12.353719 4.910881 45 H 4.092173 8.462239 10.132060 5.635999 7.099724 46 H 2.467985 5.925970 8.085014 5.652460 4.800947 47 H 5.842493 9.918322 11.772716 3.488053 8.900772 48 H 4.860679 7.885901 10.086359 3.488010 7.220022 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493060 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670710 4.420333 5.879359 4.269419 2.216285 19 C 4.441564 4.372762 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431147 6.003463 5.391951 22 C 3.914168 4.502744 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598212 3.473441 4.010618 6.515595 6.179348 26 C 6.158896 6.712921 8.315880 6.568164 4.720258 27 C 5.223219 5.816152 7.022156 5.362462 4.126418 28 C 7.353572 7.851411 9.420741 7.641897 5.971162 29 C 6.586489 7.097423 8.296153 6.629222 5.512085 30 C 7.536130 8.018102 9.411339 7.667378 6.300801 31 C 8.920026 9.355769 10.719827 8.979312 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203897 3.029686 35 H 2.159930 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426038 5.651282 6.478721 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751506 6.230569 5.525947 43 H 4.949067 5.360520 7.157285 5.826015 3.494441 44 H 6.457826 4.456508 4.797959 7.242708 7.037474 45 H 6.334238 6.884692 8.582892 6.862506 4.839436 46 H 4.577704 5.205711 6.170115 4.620087 3.725572 47 H 8.291235 8.760330 10.408976 8.610944 6.866598 48 H 7.057948 7.533803 8.547119 6.969633 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400277 4.187305 6.864881 4.128044 4.807180 22 C 6.649520 7.246362 1.368322 8.004911 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532543 4.156455 7.381299 5.129667 4.788943 26 C 9.123754 9.106411 2.508176 10.485429 10.473444 27 C 8.096051 7.515086 2.483991 9.392809 8.887789 28 C 10.319320 10.100442 3.778965 11.672533 11.478996 29 C 9.419342 8.686442 3.763419 10.697822 10.046575 30 C 10.451217 9.912550 4.266728 11.768534 11.285605 31 C 11.805148 11.138219 5.704770 13.107082 12.500003 32 H 2.765456 3.843356 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654333 5.449174 5.722862 34 H 2.942333 4.211022 4.673937 4.230574 5.211020 35 H 4.556154 3.776736 4.068852 5.573184 4.937088 36 H 3.387585 2.956006 5.334730 4.162745 3.802221 37 H 4.577956 4.587848 4.291157 5.535413 5.539269 38 H 3.963753 2.855140 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333105 4.694756 7.089113 3.995690 5.206066 43 H 7.564737 8.281326 2.213398 8.911511 9.543467 44 H 5.406876 4.676014 8.122762 5.876328 5.191863 45 H 9.247602 9.498319 2.735503 10.612417 10.840037 46 H 7.326595 6.549370 2.672384 8.578590 7.911239 47 H 11.255771 11.134125 4.655525 12.617839 12.511306 48 H 9.758343 8.770122 4.633547 10.981285 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757424 8.824176 0.000000 24 C 7.927903 2.536966 9.767619 0.000000 25 C 2.091005 7.699688 5.218977 8.157930 0.000000 26 C 9.012327 3.023576 11.071411 1.401236 9.323897 27 C 8.091402 3.766469 9.712861 1.400757 7.972948 28 C 10.087378 4.405307 12.173983 2.421843 10.196540 29 C 9.271291 4.947955 10.947648 2.421763 8.973155 30 C 10.203605 5.203667 12.117464 2.791818 10.036475 31 C 11.465345 6.617549 13.394553 4.229877 11.154606 32 H 4.770392 4.231081 4.836001 5.697104 5.925030 33 H 3.246456 3.814674 6.102480 4.684919 3.888325 34 H 2.643254 4.438599 5.189350 5.964117 4.134463 35 H 6.320717 4.867876 5.699438 4.859999 6.509970 36 H 5.985844 5.798788 4.305959 6.373695 6.460863 37 H 6.875736 4.679308 5.931983 5.331531 7.535598 38 H 3.771418 5.620924 5.059966 5.619235 3.252221 39 H 4.683138 7.216716 3.372613 7.354123 4.242472 40 H 4.579185 8.521099 2.162894 9.984527 5.827211 41 H 5.644791 9.388117 2.141289 9.781822 5.304569 42 H 1.081180 6.856183 4.882327 8.266433 3.151920 43 H 7.552450 1.079887 9.794430 2.941807 8.485300 44 H 3.135258 8.549820 5.752523 8.770832 1.080467 45 H 9.158497 2.728223 11.316549 2.161789 9.692093 46 H 7.445149 4.029848 8.801551 2.146367 7.210327 47 H 10.962559 5.069659 13.168883 3.406335 11.133967 48 H 9.599573 5.890137 11.099451 3.406530 9.076027 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151105 8.075788 7.530082 8.391201 33 H 5.786679 4.960768 6.884720 6.204644 7.063442 34 H 6.995796 6.430007 8.227359 7.750924 8.559113 35 H 6.180110 4.658272 7.120047 5.841363 6.973953 36 H 7.649653 6.346156 8.706531 7.581230 8.675790 37 H 6.462091 5.534634 7.555429 6.775200 7.690917 38 H 6.958600 5.260836 7.820163 6.350021 7.554619 39 H 8.744960 6.944586 9.631059 8.024004 9.310145 40 H 11.155500 10.227889 12.390988 11.559731 12.575299 41 H 11.162997 9.422673 12.094957 10.502516 11.794148 42 H 9.281063 8.591596 10.435899 9.826306 10.682641 43 H 2.917275 4.303913 4.247982 5.302291 5.277677 44 H 9.943432 8.441825 10.715175 9.332911 10.435092 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388739 3.331484 0.000000 34 H 9.937601 2.564115 1.782712 0.000000 35 H 8.222544 3.061683 4.264272 4.697652 0.000000 36 H 9.960118 2.503629 4.746091 4.523805 1.777639 37 H 9.003523 2.488680 4.907941 4.832003 1.774800 38 H 8.734656 4.038609 2.564730 3.506023 3.447965 39 H 10.467100 4.296947 4.513386 4.671071 3.444023 40 H 13.940337 4.520145 6.127557 4.696906 6.459969 41 H 12.944505 5.781691 6.577699 6.218658 5.487895 42 H 11.991170 4.678803 3.637618 2.535338 6.706583 43 H 6.619906 5.167467 4.629947 5.200452 5.930458 44 H 11.464975 6.865115 4.777784 5.186223 7.124155 45 H 4.587562 6.826811 5.993564 7.001205 6.635703 46 H 4.601497 5.589834 4.455436 5.929155 3.817614 47 H 2.673790 8.951770 7.780615 9.068263 8.134869 48 H 2.673132 8.066136 6.689289 8.290389 6.069886 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088052 4.628129 2.393977 0.000000 40 H 4.983737 6.205695 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728974 2.502537 4.297242 42 H 6.207356 6.992185 4.582394 5.347788 4.209576 43 H 6.843345 5.656728 6.599104 8.271671 9.361424 44 H 7.147121 8.296640 3.769571 4.603994 6.602427 45 H 7.950018 6.661752 7.479965 9.249001 11.194645 46 H 5.529039 4.944578 4.338262 5.922151 9.465320 47 H 9.687210 8.461155 8.854967 10.690885 13.299185 48 H 7.836160 7.198821 6.441511 8.002404 11.899783 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.430329 7.506891 0.000000 44 H 5.508101 4.168238 9.338728 0.000000 45 H 11.601067 9.305331 2.268886 10.390925 0.000000 46 H 8.400471 8.012750 4.772824 7.647713 4.294946 47 H 13.148235 11.264294 4.704692 11.663033 2.461865 48 H 10.447013 10.245279 6.322072 9.321120 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866099779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000597 -0.000003147 -0.000001931 2 9 0.000000409 -0.000002416 -0.000000335 3 9 -0.000000229 0.000001266 0.000000225 4 8 -0.000000239 0.000001383 0.000000614 5 7 0.000000020 -0.000001192 0.000003012 6 7 0.000000188 -0.000000204 -0.000001461 7 7 -0.000000276 0.000000275 0.000003898 8 7 -0.000000163 -0.000001282 0.000005037 9 7 -0.000000365 0.000002760 -0.000000604 10 6 -0.000000025 0.000000021 0.000000224 11 6 0.000000187 -0.000000443 -0.000001616 12 6 0.000000134 -0.000001409 0.000001402 13 6 -0.000000066 0.000000335 0.000000199 14 6 0.000000008 0.000001054 -0.000002763 15 6 0.000000204 -0.000001082 -0.000001626 16 6 0.000000119 -0.000000877 -0.000000072 17 6 -0.000000315 0.000001921 0.000000466 18 6 0.000000337 -0.000001112 -0.000001506 19 6 0.000000079 -0.000000611 -0.000000115 20 6 -0.000000417 0.000002246 0.000000475 21 6 0.000000110 -0.000001971 0.000003699 22 6 0.000000536 -0.000002753 -0.000001842 23 6 -0.000000117 0.000000963 0.000000302 24 6 0.000000069 -0.000000302 -0.000001373 25 6 -0.000000320 0.000000110 0.000005071 26 6 0.000000283 -0.000001139 -0.000001712 27 6 -0.000000138 0.000001332 -0.000000781 28 6 0.000000183 -0.000000308 -0.000001612 29 6 -0.000000229 0.000002120 -0.000000570 30 6 -0.000000079 0.000001299 -0.000000953 31 6 -0.000000453 0.000002041 -0.000000671 32 1 0.000000341 -0.000001436 -0.000002001 33 1 0.000000125 -0.000001425 0.000001578 34 1 0.000000347 -0.000002579 0.000000921 35 1 -0.000000160 0.000002005 -0.000002416 36 1 -0.000000061 0.000001486 -0.000002795 37 1 0.000000150 0.000000657 -0.000004048 38 1 -0.000000353 0.000001561 0.000001819 39 1 -0.000000497 0.000002909 0.000000661 40 1 0.000000283 -0.000001610 -0.000000265 41 1 -0.000000583 0.000003479 0.000000689 42 1 0.000000273 -0.000003160 0.000003249 43 1 0.000000700 -0.000003737 -0.000001890 44 1 -0.000000550 0.000001037 0.000006048 45 1 0.000000504 -0.000002397 -0.000002105 46 1 -0.000000270 0.000001950 -0.000000570 47 1 0.000000240 -0.000000984 -0.000001754 48 1 -0.000000524 0.000003366 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001653 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 0.000000027 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 75 96 DE= -2.64D-11 DEPred=-4.51D-11 R= 5.85D-01 Trust test= 5.85D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00193 0.00327 0.00463 0.00538 Eigenvalues --- 0.00627 0.00944 0.01276 0.01497 0.01518 Eigenvalues --- 0.01638 0.01831 0.01946 0.02095 0.02106 Eigenvalues --- 0.02148 0.02155 0.02186 0.02192 0.02202 Eigenvalues --- 0.02203 0.02209 0.02217 0.02238 0.02265 Eigenvalues --- 0.02274 0.02276 0.02284 0.02319 0.02497 Eigenvalues --- 0.02515 0.02641 0.02755 0.02917 0.04095 Eigenvalues --- 0.04882 0.05179 0.05321 0.05640 0.05690 Eigenvalues --- 0.05723 0.05849 0.06797 0.06972 0.07115 Eigenvalues --- 0.07827 0.08430 0.08700 0.09258 0.12339 Eigenvalues --- 0.14647 0.14876 0.15422 0.15947 0.15990 Eigenvalues --- 0.15998 0.16000 0.16002 0.16007 0.16015 Eigenvalues --- 0.16030 0.16061 0.16096 0.16339 0.17285 Eigenvalues --- 0.17581 0.19484 0.20572 0.21203 0.22039 Eigenvalues --- 0.22498 0.22752 0.23306 0.23896 0.24087 Eigenvalues --- 0.24328 0.24503 0.24897 0.24958 0.25128 Eigenvalues --- 0.25291 0.25841 0.25980 0.27134 0.27876 Eigenvalues --- 0.28279 0.29127 0.29690 0.31025 0.31779 Eigenvalues --- 0.32624 0.33940 0.34082 0.34201 0.34572 Eigenvalues --- 0.34576 0.34644 0.34787 0.35102 0.35247 Eigenvalues --- 0.35471 0.35529 0.35538 0.35605 0.35673 Eigenvalues --- 0.35691 0.35735 0.35977 0.36114 0.36444 Eigenvalues --- 0.37228 0.40510 0.40933 0.42268 0.42664 Eigenvalues --- 0.42950 0.43449 0.44346 0.45980 0.46255 Eigenvalues --- 0.46779 0.46952 0.47321 0.47519 0.47667 Eigenvalues --- 0.48122 0.49624 0.50020 0.50663 0.52704 Eigenvalues --- 0.52969 0.53409 0.55010 0.56613 0.60740 Eigenvalues --- 0.63887 0.66752 1.30559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.00321217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73384497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.918376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554367 2.612626 2 9 0 -3.554115 -0.918784 1.742594 3 9 0 -6.940529 -0.985286 -1.485687 4 8 0 -0.784109 0.303340 -1.225301 5 7 0 -2.199495 2.004266 0.782274 6 7 0 1.568157 -1.038733 0.239118 7 7 0 -1.991301 2.741581 -0.328033 8 7 0 -3.824403 3.467261 0.764438 9 7 0 8.693710 0.786730 -1.728531 10 6 0 -1.506140 -0.181073 -0.119007 11 6 0 -0.868124 -1.540048 0.288637 12 6 0 -1.384180 0.833182 1.043679 13 6 0 -2.976521 -0.397993 -0.489640 14 6 0 -0.782412 -2.491851 -0.907150 15 6 0 0.497508 -1.352335 0.898682 16 6 0 -3.934371 -0.761383 0.455038 17 6 0 -3.421644 -0.240883 -1.802849 18 6 0 2.667406 -0.934157 1.067758 19 6 0 -5.270289 -0.964706 0.156664 20 6 0 -4.753925 -0.436078 -2.156041 21 6 0 -3.301415 2.439496 1.411881 22 6 0 2.413739 -1.175997 2.390434 23 6 0 -5.653368 -0.794679 -1.165196 24 6 0 3.972006 -0.574264 0.481006 25 6 0 -2.989424 3.607825 -0.293983 26 6 0 5.156445 -0.667248 1.223919 27 6 0 4.031456 -0.129867 -0.846058 28 6 0 6.373274 -0.316064 0.661467 29 6 0 5.243968 0.222313 -1.419656 30 6 0 6.418312 0.131005 -0.664610 31 6 0 7.678729 0.494236 -1.254034 32 1 0 -1.521186 -1.971801 1.054352 33 1 0 -0.339227 1.142141 1.125850 34 1 0 -1.713643 0.407235 1.991273 35 1 0 -0.121851 -2.072983 -1.666959 36 1 0 -1.771664 -2.649979 -1.342623 37 1 0 -0.383952 -3.456927 -0.587182 38 1 0 -1.023634 1.239255 -1.343966 39 1 0 -2.696348 0.033170 -2.559908 40 1 0 -5.980226 -1.242377 0.925459 41 1 0 -5.096611 -0.315112 -3.176454 42 1 0 -3.669002 1.986771 2.322304 43 1 0 3.092689 -1.145323 3.229626 44 1 0 -3.111408 4.364573 -1.055469 45 1 0 5.134142 -1.028008 2.246477 46 1 0 3.114013 -0.062555 -1.418703 47 1 0 7.288005 -0.391168 1.238464 48 1 0 5.287317 0.568467 -2.446206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533249 4.239684 6.295226 0.000000 5 N 4.974385 3.361760 6.046361 2.987779 0.000000 6 N 2.561299 5.339709 8.681909 3.078772 4.873403 7 N 5.886096 4.486440 6.302742 2.864860 1.348984 8 N 7.043129 4.501915 5.882047 4.817971 2.186549 9 N 9.345893 12.843936 15.736215 9.503471 11.244930 10 C 3.802840 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350598 2.386869 3.818165 12 C 3.569188 2.875149 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827080 14 C 3.953741 4.144638 6.366071 2.813239 5.007729 15 C 1.744948 4.161226 7.819485 2.982466 4.307452 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635547 18 C 2.535283 6.258031 9.941585 4.324635 5.692324 19 C 6.533486 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143967 4.595007 21 C 5.818004 3.383972 5.776520 4.225484 1.341662 22 C 1.715563 6.008422 10.127340 5.048584 5.829423 23 C 7.477921 3.588525 1.340086 4.991888 4.853450 24 C 3.981457 7.638900 11.095956 5.128577 6.695297 25 C 7.008502 4.995669 6.174793 4.080489 2.086557 26 C 4.699586 8.729613 12.400803 6.498531 7.838488 27 C 4.972454 8.053843 11.023853 4.849862 6.784596 28 C 6.074763 10.004257 13.502426 7.427764 8.882055 29 C 6.290038 9.418502 12.244371 6.031753 7.964232 30 C 6.756563 10.312418 13.430521 7.226267 8.936955 31 C 8.190394 11.711242 14.695760 8.465040 10.198336 32 H 2.790086 2.390674 6.065830 3.303992 4.042677 33 H 3.267952 3.868241 7.411023 2.535629 2.078918 34 H 3.213929 2.281995 6.430296 3.349803 2.061125 35 H 4.399215 4.973697 6.907266 2.506105 5.190309 36 H 4.819709 3.961405 5.432204 3.116267 5.134221 37 H 3.893104 4.681876 7.064349 3.834962 5.915762 38 H 5.159780 4.537324 6.322841 0.973340 2.547309 39 H 6.417853 4.489265 4.494917 2.347516 3.911811 40 H 6.950565 2.580395 2.608046 5.832207 4.985491 41 H 8.324263 5.190448 2.589954 4.773590 5.426263 42 H 5.674315 2.965049 5.834108 4.872581 2.128720 43 H 2.451872 6.814879 11.087166 6.080671 6.626964 44 H 7.964906 5.994915 6.593046 4.683885 3.127289 45 H 4.425597 8.703541 12.638377 6.989379 8.069746 46 H 4.903155 7.429054 10.097016 3.920030 6.111416 47 H 6.776311 10.866650 14.499144 8.468264 9.795859 48 H 7.116034 9.895902 12.363534 6.198638 8.278705 6 7 8 9 10 6 N 0.000000 7 N 5.223234 0.000000 8 N 7.046960 2.253966 0.000000 9 N 7.614294 10.952274 13.042365 0.000000 10 C 3.211719 2.970012 4.411933 10.371314 0.000000 11 C 2.487817 4.469245 5.834304 10.045474 1.555651 12 C 3.587155 2.427380 3.601532 10.452329 1.547717 13 C 4.647121 3.294495 4.151121 11.795453 1.531810 14 C 2.991764 5.402369 6.896298 10.060847 2.546497 15 C 1.296017 4.945619 6.474986 8.868798 2.534197 16 C 5.513742 4.081602 4.241374 12.908643 2.561756 17 C 5.450166 3.621609 4.528080 12.159084 2.551089 18 C 1.380554 6.096133 7.849080 6.862728 4.403866 19 C 6.839343 4.972248 4.701309 14.199111 3.854723 20 C 6.787393 4.590340 4.962788 13.509883 3.842218 21 C 6.098047 2.198853 1.322498 12.509071 3.526189 22 C 2.315601 6.491676 7.944691 7.762487 4.759477 23 C 7.360848 5.159138 5.023220 14.444960 4.320940 24 C 2.460230 6.870983 8.786254 5.387843 5.524917 25 C 6.530409 1.322039 1.355434 12.104220 4.072652 26 C 3.739472 8.069631 9.897521 4.831486 6.813946 27 C 2.841037 6.692322 8.789058 4.832755 5.585356 28 C 4.877478 8.960716 10.877351 3.508941 7.919125 29 C 4.225323 7.738699 9.875996 3.509230 6.886100 30 C 5.070406 8.811922 10.866737 2.596025 7.949340 31 C 6.474457 9.970834 12.051355 1.157967 9.279341 32 H 3.328552 4.934366 5.913735 10.940660 2.140959 33 H 3.029953 2.720539 4.205146 9.479861 2.159224 34 H 3.991376 3.302339 3.914612 11.058661 2.200556 35 H 2.749350 5.335503 7.093299 9.268002 2.809224 36 H 4.031429 5.490587 6.787788 11.021976 2.768255 37 H 3.215768 6.408762 7.849074 10.085398 3.494241 38 H 3.796415 2.055598 4.153755 9.735474 1.936664 39 H 5.212440 3.579644 4.910882 11.445195 2.724058 40 H 7.582256 5.775351 5.182103 15.049430 4.715371 41 H 7.523888 5.205750 5.608520 13.909835 4.717778 42 H 6.396966 3.226252 2.154750 13.064686 3.916314 43 H 3.358377 7.322016 8.671750 7.725775 5.769953 44 H 7.264296 2.101882 2.150719 12.353736 4.910880 45 H 4.092170 8.462260 10.132098 5.635999 7.099730 46 H 2.467988 5.925957 8.085005 5.652460 4.800945 47 H 5.842491 9.918344 11.772756 3.488053 8.900779 48 H 4.860681 7.885897 10.086361 3.488009 7.220023 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887605 3.860970 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845117 4.493061 17 C 3.547197 3.661639 1.395470 3.582552 4.888083 18 C 3.670709 4.420342 5.879360 4.269417 2.216284 19 C 4.441564 4.372761 2.449539 4.858489 5.828236 20 C 4.721721 4.817096 2.436700 4.643151 6.143974 21 C 4.797848 2.528162 3.431134 6.003454 5.391954 22 C 3.914168 4.502748 6.160765 4.777124 2.434822 23 C 5.056457 5.074941 2.789130 5.164610 6.511824 24 C 4.939292 5.566529 7.018209 5.311177 3.584967 25 C 5.598210 3.473441 4.010614 6.515591 6.179348 26 C 6.158894 6.712940 8.315884 6.568155 4.720257 27 C 5.223220 5.816157 7.022156 5.362464 4.126419 28 C 7.353570 7.851430 9.420745 7.641888 5.971161 29 C 6.586490 7.097431 8.296153 6.629223 5.512086 30 C 7.536129 8.018116 9.411341 7.667373 6.300801 31 C 8.920025 9.355785 10.719829 8.979307 7.721007 32 H 1.095088 2.808348 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187529 2.640860 34 H 2.721357 1.089914 2.897962 4.203897 3.029692 35 H 2.159931 4.169752 3.512950 1.090458 2.735955 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764326 3.749625 39 H 3.732510 3.917607 2.133169 3.573582 4.907361 40 H 5.160207 5.044359 3.426037 5.651275 6.478723 41 H 5.602448 5.736746 3.423540 5.338562 6.998338 42 H 4.941575 2.861129 3.751488 6.230557 5.525951 43 H 4.949067 5.360523 7.157287 5.826016 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037473 45 H 6.334234 6.884713 8.582896 6.862493 4.839433 46 H 4.577708 5.205709 6.170112 4.620096 3.725574 47 H 8.291233 8.760352 10.408981 8.610932 6.866596 48 H 7.057950 7.533807 8.547118 6.969638 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632400 6.767389 0.000000 19 C 1.383851 2.789462 7.989870 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400266 4.187287 6.864894 4.128029 4.807159 22 C 6.649523 7.246362 1.368322 8.004915 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908634 7.745528 1.475054 9.256223 9.116742 25 C 4.532542 4.156446 7.381305 5.129666 4.788933 26 C 9.123759 9.106412 2.508175 10.485433 10.473443 27 C 8.096052 7.515083 2.483990 9.392809 8.887786 28 C 10.319325 10.100442 3.778965 11.672537 11.478995 29 C 9.419344 8.686439 3.763419 10.697822 10.046572 30 C 10.451220 9.912548 4.266727 11.768537 11.285602 31 C 11.805152 11.138218 5.704769 13.107084 12.500000 32 H 2.765457 3.843360 4.315227 3.984452 4.807876 33 H 4.122918 4.471166 3.654344 5.449174 5.722861 34 H 2.942332 4.211020 4.673950 4.230572 5.211018 35 H 4.556147 3.776731 4.068852 5.573176 4.937082 36 H 3.387578 2.956009 5.334728 4.162737 3.802222 37 H 4.577953 4.587850 4.291152 5.535410 5.539271 38 H 3.963755 2.855141 4.915680 5.014320 4.169086 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654293 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400266 1.083194 42 H 3.333085 4.694733 7.089130 3.995665 5.206038 43 H 7.564742 8.281326 2.213398 8.911516 9.543468 44 H 5.406878 4.676007 8.122766 5.876330 5.191856 45 H 9.247609 9.498320 2.735502 10.612422 10.840038 46 H 7.326594 6.549365 2.672384 8.578588 7.911235 47 H 11.255778 11.134126 4.655525 12.617844 12.511305 48 H 9.758343 8.770118 4.633547 10.981284 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833179 0.000000 23 C 4.757405 8.824179 0.000000 24 C 7.927921 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218971 8.157940 0.000000 26 C 9.012357 3.023577 11.071413 1.401236 9.323919 27 C 8.091410 3.766467 9.712859 1.400757 7.972947 28 C 10.087410 4.405307 12.173984 2.421843 10.196564 29 C 9.271303 4.947954 10.947646 2.421763 8.973158 30 C 10.203628 5.203666 12.117463 2.791818 10.036490 31 C 11.465370 6.617548 13.394552 4.229876 11.154624 32 H 4.770386 4.231082 4.836005 5.697104 5.925029 33 H 3.246459 3.814677 6.102480 4.684934 3.888325 34 H 2.643255 4.438608 5.189348 5.964131 4.134463 35 H 6.320708 4.867878 5.699431 4.859997 6.509964 36 H 5.985832 5.798788 4.305954 6.373693 6.460859 37 H 6.875729 4.679307 5.931982 5.331523 7.535594 38 H 3.771413 5.620918 5.059968 5.619235 3.252217 39 H 4.683121 7.216714 3.372613 7.354120 4.242461 40 H 4.579173 8.521104 2.162894 9.984530 5.827212 41 H 5.644769 9.388117 2.141289 9.781820 5.304557 42 H 1.081180 6.856200 4.882299 8.266455 3.151920 43 H 7.552462 1.079887 9.794433 2.941806 8.485301 44 H 3.135258 8.549820 5.752520 8.770840 1.080467 45 H 9.158534 2.728226 11.316551 2.161789 9.692121 46 H 7.445144 4.029846 8.801547 2.146367 7.210314 47 H 10.962597 5.069660 13.168885 3.406335 11.133997 48 H 9.599578 5.890135 11.099448 3.406530 9.076024 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151106 8.075786 7.530083 8.391200 33 H 5.786702 4.960776 6.884744 6.204656 7.063460 34 H 6.995818 6.430015 8.227380 7.750935 8.559130 35 H 6.180103 4.658276 7.120041 5.841366 6.973951 36 H 7.649644 6.346159 8.706524 7.581232 8.675786 37 H 6.462074 5.534634 7.555412 6.775198 7.690906 38 H 6.958604 5.260831 7.820169 6.350019 7.554621 39 H 8.744959 6.944582 9.631058 8.024000 9.310142 40 H 11.155505 10.227890 12.390994 11.559732 12.575302 41 H 11.162995 9.422668 12.094954 10.502511 11.794144 42 H 9.281098 8.591608 10.435935 9.826322 10.682669 43 H 2.917278 4.303910 4.247983 5.302288 5.277675 44 H 9.943452 8.441822 10.715196 9.332912 10.435105 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388758 3.331482 0.000000 34 H 9.937618 2.564113 1.782712 0.000000 35 H 8.222540 3.061683 4.264277 4.697654 0.000000 36 H 9.960114 2.503628 4.746094 4.523803 1.777639 37 H 9.003511 2.488681 4.907943 4.832004 1.774800 38 H 8.734660 4.038609 2.564729 3.506022 3.447965 39 H 10.467097 4.296951 4.513386 4.671069 3.444021 40 H 13.940340 4.520145 6.127557 4.696904 6.459961 41 H 12.944500 5.781696 6.577698 6.218655 5.487890 42 H 11.991199 4.678794 3.637623 2.535339 6.706572 43 H 6.619905 5.167468 4.629947 5.200460 5.930460 44 H 11.464990 6.865114 4.777783 5.186223 7.124149 45 H 4.587562 6.826807 5.993590 7.001230 6.635692 46 H 4.601496 5.589837 4.455436 5.929157 3.817626 47 H 2.673790 8.951767 7.780642 9.068288 8.134860 48 H 2.673132 8.066138 6.689297 8.290396 6.069892 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960517 4.799588 0.000000 39 H 3.088060 4.628132 2.393978 0.000000 40 H 4.983727 6.205691 5.989707 4.955669 0.000000 41 H 4.457557 6.227720 4.728976 2.502537 4.297242 42 H 6.207337 6.992176 4.582389 5.347767 4.209553 43 H 6.843345 5.656728 6.599096 8.271669 9.361431 44 H 7.147119 8.296637 3.769568 4.603983 6.602430 45 H 7.950005 6.661729 7.479971 9.249001 11.194651 46 H 5.529049 4.944588 4.338251 5.922146 9.465318 47 H 9.687200 8.461134 8.854974 10.690884 13.299191 48 H 7.836167 7.198824 6.441506 8.002399 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129689 0.000000 43 H 10.430329 7.506910 0.000000 44 H 5.508091 4.168238 9.338727 0.000000 45 H 11.601065 9.305374 2.268894 10.390952 0.000000 46 H 8.400466 8.012750 4.772819 7.647697 4.294946 47 H 13.148232 11.264337 4.704695 11.663061 2.461865 48 H 10.447007 10.245288 6.322068 9.321113 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893966 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867247941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000619 -0.000003192 -0.000001932 2 9 0.000000394 -0.000002423 -0.000000334 3 9 -0.000000197 0.000001268 0.000000244 4 8 -0.000000291 0.000001443 0.000000640 5 7 -0.000000004 -0.000001076 0.000002915 6 7 0.000000129 -0.000000152 -0.000001455 7 7 -0.000000347 0.000000108 0.000003766 8 7 -0.000000056 -0.000001121 0.000005151 9 7 -0.000000393 0.000002776 -0.000000578 10 6 0.000000021 -0.000000003 0.000000154 11 6 0.000000146 -0.000000455 -0.000001600 12 6 0.000000091 -0.000001371 0.000001383 13 6 -0.000000062 0.000000365 0.000000154 14 6 0.000000021 0.000000994 -0.000002815 15 6 0.000000298 -0.000001104 -0.000001626 16 6 0.000000146 -0.000000887 -0.000000039 17 6 -0.000000350 0.000001916 0.000000467 18 6 0.000000217 -0.000001122 -0.000001580 19 6 0.000000118 -0.000000611 -0.000000009 20 6 -0.000000352 0.000002251 0.000000508 21 6 0.000000070 -0.000002066 0.000003776 22 6 0.000000576 -0.000002770 -0.000001779 23 6 -0.000000204 0.000000987 0.000000114 24 6 0.000000159 -0.000000317 -0.000001340 25 6 -0.000000337 0.000000085 0.000005114 26 6 0.000000239 -0.000001110 -0.000001675 27 6 -0.000000190 0.000001274 -0.000000803 28 6 0.000000108 -0.000000402 -0.000001274 29 6 -0.000000434 0.000002104 -0.000000703 30 6 -0.000000192 0.000001272 -0.000000966 31 6 -0.000000068 0.000002152 -0.000000853 32 1 0.000000364 -0.000001421 -0.000002019 33 1 0.000000126 -0.000001434 0.000001568 34 1 0.000000348 -0.000002598 0.000000952 35 1 -0.000000164 0.000002013 -0.000002385 36 1 -0.000000056 0.000001490 -0.000002788 37 1 0.000000144 0.000000677 -0.000004034 38 1 -0.000000362 0.000001527 0.000001826 39 1 -0.000000482 0.000002889 0.000000678 40 1 0.000000252 -0.000001604 -0.000000262 41 1 -0.000000587 0.000003463 0.000000711 42 1 0.000000310 -0.000003110 0.000003261 43 1 0.000000697 -0.000003740 -0.000001875 44 1 -0.000000529 0.000001025 0.000006036 45 1 0.000000510 -0.000002347 -0.000002157 46 1 -0.000000249 0.000001940 -0.000000553 47 1 0.000000293 -0.000000959 -0.000001761 48 1 -0.000000494 0.000003376 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006036 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000060 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 75 97 DE= -4.41D-11 DEPred=-3.92D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00164 0.00219 0.00382 0.00468 0.00551 Eigenvalues --- 0.00634 0.00943 0.01285 0.01499 0.01518 Eigenvalues --- 0.01639 0.01833 0.01948 0.02096 0.02106 Eigenvalues --- 0.02148 0.02155 0.02186 0.02192 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02238 0.02264 Eigenvalues --- 0.02274 0.02276 0.02284 0.02319 0.02498 Eigenvalues --- 0.02515 0.02647 0.02774 0.02944 0.04095 Eigenvalues --- 0.04893 0.05193 0.05326 0.05640 0.05693 Eigenvalues --- 0.05723 0.05855 0.06846 0.07008 0.07129 Eigenvalues --- 0.07832 0.08423 0.08680 0.09259 0.12345 Eigenvalues --- 0.14535 0.14850 0.15423 0.15949 0.15989 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16014 Eigenvalues --- 0.16028 0.16060 0.16097 0.16339 0.17274 Eigenvalues --- 0.17570 0.19371 0.20600 0.21198 0.22035 Eigenvalues --- 0.22500 0.22752 0.23305 0.23904 0.24093 Eigenvalues --- 0.24331 0.24541 0.24901 0.24971 0.25174 Eigenvalues --- 0.25293 0.25843 0.25979 0.27154 0.27885 Eigenvalues --- 0.28261 0.29152 0.29712 0.31017 0.31777 Eigenvalues --- 0.32599 0.33942 0.34079 0.34208 0.34572 Eigenvalues --- 0.34574 0.34640 0.34786 0.35106 0.35227 Eigenvalues --- 0.35471 0.35530 0.35535 0.35604 0.35675 Eigenvalues --- 0.35691 0.35736 0.35980 0.36111 0.36447 Eigenvalues --- 0.37255 0.40487 0.40804 0.42226 0.42626 Eigenvalues --- 0.42969 0.43463 0.44362 0.45981 0.46268 Eigenvalues --- 0.46782 0.46959 0.47326 0.47518 0.47670 Eigenvalues --- 0.48111 0.49620 0.50040 0.50680 0.52704 Eigenvalues --- 0.52960 0.53439 0.55037 0.56607 0.60720 Eigenvalues --- 0.63868 0.66818 1.30563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.98643114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64454365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 -0.00001 -0.00001 -2.89692 D6 -0.81804 -0.00000 0.00000 -0.00001 -0.00001 -0.81805 D7 1.30441 0.00000 0.00000 -0.00001 -0.00001 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00002 0.00002 -1.02037 D11 1.05646 0.00000 0.00000 0.00001 0.00001 1.05647 D12 3.12622 0.00000 0.00000 0.00001 0.00001 3.12623 D13 1.96551 0.00000 0.00000 0.00003 0.00003 1.96554 D14 -2.24083 0.00000 0.00000 0.00003 0.00003 -2.24080 D15 -0.17107 0.00000 0.00000 0.00003 0.00003 -0.17104 D16 -0.02011 -0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01892 -0.00000 0.00000 -0.00001 -0.00001 -3.01894 D19 0.12949 -0.00000 0.00000 -0.00001 -0.00001 0.12948 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D30 -0.92498 0.00000 0.00000 0.00001 0.00001 -0.92496 D31 1.22746 0.00000 0.00000 0.00002 0.00002 1.22748 D32 -3.00605 -0.00000 0.00000 0.00001 0.00001 -3.00604 D33 -2.99103 0.00000 0.00000 0.00002 0.00002 -2.99101 D34 -0.83859 0.00000 0.00000 0.00002 0.00002 -0.83857 D35 1.21108 0.00000 0.00000 0.00002 0.00002 1.21110 D36 1.16895 -0.00000 0.00000 0.00001 0.00001 1.16897 D37 -2.96179 0.00000 0.00000 0.00002 0.00002 -2.96178 D38 -0.91212 -0.00000 0.00000 0.00001 0.00001 -0.91211 D39 1.29118 -0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00001 0.00001 -3.04127 D49 0.10201 0.00000 0.00000 0.00001 0.00001 0.10202 D50 1.18381 -0.00000 0.00000 0.00001 0.00001 1.18382 D51 -1.95609 -0.00000 0.00000 0.00001 0.00001 -1.95608 D52 -0.93496 0.00000 0.00000 0.00001 0.00001 -0.93495 D53 2.20833 0.00000 0.00000 0.00001 0.00001 2.20834 D54 1.10697 -0.00000 0.00000 0.00001 0.00001 1.10698 D55 -0.99399 -0.00000 0.00000 0.00001 0.00001 -0.99398 D56 -3.08676 -0.00000 0.00000 0.00001 0.00001 -3.08675 D57 -1.06129 0.00000 0.00000 0.00001 0.00001 -1.06128 D58 3.12094 0.00000 0.00000 0.00001 0.00001 3.12094 D59 1.02817 0.00000 0.00000 0.00001 0.00001 1.02817 D60 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D61 1.05449 0.00000 0.00000 0.00001 0.00001 1.05450 D62 -1.03828 0.00000 0.00000 0.00001 0.00001 -1.03827 D63 1.86202 -0.00000 0.00000 0.00002 0.00002 1.86204 D64 -1.28190 0.00000 0.00000 0.00002 0.00002 -1.28188 D65 -2.25748 -0.00000 0.00000 0.00002 0.00002 -2.25747 D66 0.88177 0.00000 0.00000 0.00002 0.00002 0.88180 D67 -0.17288 0.00000 0.00000 0.00002 0.00002 -0.17286 D68 2.96638 0.00000 0.00000 0.00002 0.00002 2.96640 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 0.00000 0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95581 -0.00000 0.00000 -0.00003 -0.00003 -2.95584 D90 0.18590 -0.00000 0.00000 -0.00003 -0.00003 0.18587 D91 0.19423 -0.00000 0.00000 -0.00003 -0.00003 0.19420 D92 -2.94725 -0.00000 0.00000 -0.00003 -0.00003 -2.94728 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.354373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755229 -1.554423 2.612607 2 9 0 -3.554103 -0.918757 1.742602 3 9 0 -6.940549 -0.985263 -1.485646 4 8 0 -0.784116 0.303312 -1.225331 5 7 0 -2.199462 2.004262 0.782256 6 7 0 1.568148 -1.038745 0.239110 7 7 0 -1.991289 2.741561 -0.328065 8 7 0 -3.824340 3.467290 0.764457 9 7 0 8.693695 0.786804 -1.728491 10 6 0 -1.506139 -0.181088 -0.119027 11 6 0 -0.868132 -1.540067 0.288618 12 6 0 -1.384155 0.833171 1.043653 13 6 0 -2.976526 -0.397997 -0.489643 14 6 0 -0.782422 -2.491871 -0.907170 15 6 0 0.497500 -1.352363 0.898667 16 6 0 -3.934370 -0.761366 0.455049 17 6 0 -3.421659 -0.240899 -1.802850 18 6 0 2.667396 -0.934178 1.067754 19 6 0 -5.270293 -0.964679 0.156689 20 6 0 -4.753945 -0.436086 -2.156027 21 6 0 -3.301353 2.439520 1.411894 22 6 0 2.413728 -1.176042 2.390425 23 6 0 -5.653383 -0.794665 -1.165170 24 6 0 3.971995 -0.574267 0.481010 25 6 0 -2.989393 3.607826 -0.293991 26 6 0 5.156429 -0.667223 1.223935 27 6 0 4.031449 -0.129877 -0.846056 28 6 0 6.373257 -0.316021 0.661491 29 6 0 5.243960 0.222322 -1.419645 30 6 0 6.418299 0.131040 -0.664588 31 6 0 7.678715 0.494292 -1.254002 32 1 0 -1.521197 -1.971817 1.054331 33 1 0 -0.339197 1.142119 1.125807 34 1 0 -1.713608 0.407231 1.991254 35 1 0 -0.121849 -2.073011 -1.666972 36 1 0 -1.771673 -2.649985 -1.342650 37 1 0 -0.383978 -3.456953 -0.587198 38 1 0 -1.023639 1.239227 -1.344001 39 1 0 -2.696367 0.033137 -2.559919 40 1 0 -5.980227 -1.242334 0.925494 41 1 0 -5.096639 -0.315130 -3.176439 42 1 0 -3.668919 1.986813 2.322334 43 1 0 3.092676 -1.145382 3.229619 44 1 0 -3.111386 4.364568 -1.055482 45 1 0 5.134123 -1.027974 2.246495 46 1 0 3.114010 -0.062585 -1.418709 47 1 0 7.287984 -0.391104 1.238498 48 1 0 5.287312 0.568470 -2.446197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441996 0.000000 3 F 8.737541 4.679105 0.000000 4 O 4.533269 4.239683 6.295225 0.000000 5 N 4.974397 3.361749 6.046366 2.987781 0.000000 6 N 2.561299 5.339696 8.681911 3.078774 4.873375 7 N 5.886119 4.486421 6.302728 2.864858 1.348984 8 N 7.043133 4.501911 5.882087 4.817985 2.186549 9 N 9.345893 12.843909 15.736225 9.503464 11.244862 10 C 3.802849 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116816 6.350596 2.386870 3.818165 12 C 3.569200 2.875145 6.370053 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827084 14 C 3.953733 4.144658 6.366084 2.813232 5.007730 15 C 1.744948 4.161217 7.819481 2.982477 4.307445 16 C 5.222676 1.351728 3.585183 3.725765 3.281108 17 C 6.218360 3.612100 3.610718 2.754329 3.635558 18 C 2.535283 6.258012 9.941582 4.324644 5.692296 19 C 6.533472 2.337207 2.342529 4.862465 4.316937 20 C 7.371672 4.107543 2.352072 4.143966 4.595018 21 C 5.818002 3.383973 5.776558 4.225497 1.341662 22 C 1.715563 6.008401 10.127330 5.048602 5.829413 23 C 7.477910 3.588525 1.340086 4.991887 4.853455 24 C 3.981457 7.638877 11.095957 5.128580 6.695255 25 C 7.008518 4.995655 6.174799 4.080497 2.086557 26 C 4.699585 8.729586 12.400801 6.498532 7.838434 27 C 4.972454 8.053825 11.023861 4.849863 6.784556 28 C 6.074762 10.004228 13.502426 7.427763 8.881994 29 C 6.290039 9.418481 12.244381 6.031750 7.964183 30 C 6.756563 10.312392 13.430528 7.226263 8.936896 31 C 8.190395 11.711215 14.695769 8.465034 10.198271 32 H 2.790082 2.390682 6.065818 3.303992 4.042681 33 H 3.267979 3.868238 7.411025 2.535626 2.078918 34 H 3.213926 2.281994 6.430303 3.349802 2.061125 35 H 4.399204 4.973717 6.907296 2.506103 5.190312 36 H 4.819704 3.961438 5.432221 3.116247 5.134223 37 H 3.893092 4.681891 7.064353 3.834960 5.915762 38 H 5.159806 4.537319 6.322835 0.973340 2.547313 39 H 6.417857 4.489265 4.494917 2.347515 3.911825 40 H 6.950548 2.580396 2.608045 5.832207 4.985487 41 H 8.324258 5.190448 2.589954 4.773589 5.426277 42 H 5.674301 2.965065 5.834168 4.872596 2.128720 43 H 2.451872 6.814855 11.087153 6.080691 6.626957 44 H 7.964926 5.994898 6.593044 4.683891 3.127289 45 H 4.425596 8.703512 12.638371 6.989382 8.069692 46 H 4.903156 7.429041 10.097028 3.920033 6.111390 47 H 6.776310 10.866618 14.499142 8.468262 9.795793 48 H 7.116035 9.895884 12.363549 6.198634 8.278659 6 7 8 9 10 6 N 0.000000 7 N 5.223217 0.000000 8 N 7.046934 2.253966 0.000000 9 N 7.614296 10.952221 13.042277 0.000000 10 C 3.211710 2.970007 4.411945 10.371297 0.000000 11 C 2.487817 4.469241 5.834314 10.045476 1.555652 12 C 3.587124 2.427380 3.601532 10.452272 1.547717 13 C 4.647118 3.294484 4.151145 11.795446 1.531810 14 C 2.991774 5.402363 6.896318 10.060868 2.546498 15 C 1.296017 4.945620 6.474981 8.868800 2.534198 16 C 5.513736 4.081584 4.241388 12.908629 2.561756 17 C 5.450169 3.621604 4.528122 12.159092 2.551089 18 C 1.380554 6.096122 7.849047 6.862729 4.403860 19 C 6.839339 4.972230 4.701331 14.199104 3.854723 20 C 6.787396 4.590333 4.962836 13.509895 3.842218 21 C 6.098016 2.198853 1.322498 12.508983 3.526201 22 C 2.315602 6.491685 7.944671 7.762488 4.759479 23 C 7.360848 5.159125 5.023258 14.444965 4.320940 24 C 2.460231 6.870959 8.786203 5.387843 5.524906 25 C 6.530391 1.322040 1.355434 12.104152 4.072656 26 C 3.739475 8.069596 9.897451 4.831486 6.813934 27 C 2.841035 6.692298 8.789016 4.832756 5.585345 28 C 4.877480 8.960673 10.877272 3.508941 7.919110 29 C 4.225322 7.738665 9.875940 3.509230 6.886086 30 C 5.070407 8.811880 10.866664 2.596025 7.949325 31 C 6.474459 9.970785 12.051273 1.157967 9.279324 32 H 3.328553 4.934363 5.913745 10.940663 2.140959 33 H 3.029913 2.720545 4.205141 9.479790 2.159223 34 H 3.991338 3.302339 3.914611 11.058595 2.200557 35 H 2.749354 5.335501 7.093322 9.268018 2.809228 36 H 4.031435 5.490572 6.787813 11.021992 2.768251 37 H 3.215790 6.408757 7.849089 10.085443 3.494241 38 H 3.796414 2.055597 4.153767 9.735456 1.936663 39 H 5.212445 3.579646 4.910927 11.445209 2.724057 40 H 7.582251 5.775331 5.182117 15.049419 4.715371 41 H 7.523895 5.205746 5.608575 13.909858 4.717778 42 H 6.396929 3.226252 2.154750 13.064587 3.916332 43 H 3.358377 7.322031 8.671728 7.725776 5.769956 44 H 7.264283 2.101882 2.150719 12.353674 4.910882 45 H 4.092174 8.462225 10.132024 5.635999 7.099718 46 H 2.467983 5.925944 8.084982 5.652461 4.800937 47 H 5.842494 9.918297 11.772666 3.488053 8.900763 48 H 4.860678 7.885864 10.086311 3.488010 7.220010 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061491 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167948 3.064736 1.393537 3.845135 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670710 4.420313 5.879356 4.269423 2.216284 19 C 4.441565 4.372761 2.449539 4.858507 5.828231 20 C 4.721717 4.817100 2.436700 4.643155 6.143973 21 C 4.797856 2.528162 3.431160 6.003472 5.391944 22 C 3.914168 4.502738 6.160761 4.777124 2.434822 23 C 5.056456 5.074944 2.789130 5.164622 6.511821 24 C 4.939293 5.566489 7.018204 5.311189 3.584967 25 C 5.598213 3.473441 4.010619 6.515597 6.179348 26 C 6.158897 6.712893 8.315876 6.568174 4.720258 27 C 5.223219 5.816118 7.022153 5.362472 4.126418 28 C 7.353573 7.851378 9.420736 7.641909 5.971162 29 C 6.586489 7.097386 8.296149 6.629235 5.512085 30 C 7.536131 8.018064 9.411334 7.667391 6.300802 31 C 8.920027 9.355729 10.719822 8.979327 7.721008 32 H 1.095088 2.808354 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187520 2.640852 34 H 2.721354 1.089914 2.897966 4.203898 3.029673 35 H 2.159930 4.169748 3.512969 1.090458 2.735951 36 H 2.170102 4.239928 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722883 38 H 3.227089 2.448621 2.687786 3.764319 3.749635 39 H 3.732503 3.917612 2.133168 3.573573 4.907363 40 H 5.160210 5.044359 3.426038 5.651298 6.478717 41 H 5.602443 5.736751 3.423540 5.338563 6.998338 42 H 4.941588 2.861129 3.751526 6.230583 5.525936 43 H 4.949066 5.360516 7.157283 5.826014 3.494440 44 H 6.457826 4.456508 4.797957 7.242708 7.037476 45 H 6.334239 6.884667 8.582887 6.862515 4.839436 46 H 4.577704 5.205679 6.170113 4.620096 3.725572 47 H 8.291237 8.760297 10.408971 8.610956 6.866598 48 H 7.057948 7.533764 8.547115 6.969646 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400285 4.187326 6.864854 4.128055 4.807203 22 C 6.649511 7.246364 1.368322 8.004901 8.520170 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908622 7.745532 1.475054 9.256214 9.116748 25 C 4.532537 4.156464 7.381288 5.129661 4.788951 26 C 9.123743 9.106414 2.508176 10.485420 10.473447 27 C 8.096045 7.515092 2.483991 9.392806 8.887798 28 C 10.319309 10.100446 3.778965 11.672525 11.479001 29 C 9.419335 8.686448 3.763419 10.697818 10.046585 30 C 10.451207 9.912555 4.266728 11.768529 11.285613 31 C 11.805138 11.138225 5.704770 13.107077 12.500012 32 H 2.765454 3.843347 4.315227 3.984446 4.807862 33 H 4.122917 4.471168 3.654310 5.449174 5.722864 34 H 2.942335 4.211026 4.673909 4.230577 5.211025 35 H 4.556171 3.776750 4.068852 5.573205 4.937105 36 H 3.387604 2.955999 5.334733 4.162766 3.802221 37 H 4.577964 4.587845 4.291170 5.535420 5.539267 38 H 3.963749 2.855138 4.915688 5.014314 4.169082 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333124 4.694783 7.089079 3.995714 5.206097 43 H 7.564726 8.281328 2.213398 8.911498 9.543466 44 H 5.406867 4.676020 8.122756 5.876319 5.191867 45 H 9.247591 9.498321 2.735503 10.612407 10.840039 46 H 7.326591 6.549376 2.672384 8.578589 7.911249 47 H 11.255759 11.134128 4.655525 12.617829 12.511310 48 H 9.758336 8.770129 4.633547 10.981284 10.095553 21 22 23 24 25 21 C 0.000000 22 C 6.833151 0.000000 23 C 4.757443 8.824170 0.000000 24 C 7.927865 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218977 8.157908 0.000000 26 C 9.012284 3.023575 11.071409 1.401236 9.323871 27 C 8.091361 3.766469 9.712865 1.400757 7.972919 28 C 10.087328 4.405306 12.173983 2.421843 10.196507 29 C 9.271243 4.947956 10.947652 2.421763 8.973118 30 C 10.203552 5.203667 12.117467 2.791819 10.036436 31 C 11.465287 6.617549 13.394556 4.229877 11.154562 32 H 4.770398 4.231080 4.835993 5.697105 5.925031 33 H 3.246453 3.814673 6.102481 4.684883 3.888326 34 H 2.643254 4.438580 5.189354 5.964081 4.134463 35 H 6.320727 4.867872 5.699459 4.860002 6.509976 36 H 5.985858 5.798788 4.305970 6.373701 6.460862 37 H 6.875742 4.679311 5.931986 5.331552 7.535600 38 H 3.771424 5.620939 5.059962 5.619234 3.252225 39 H 4.683160 7.216723 3.372613 7.354131 4.242487 40 H 4.579192 8.521085 2.162894 9.984518 5.827202 41 H 5.644816 9.388118 2.141289 9.781831 5.304581 42 H 1.081180 6.856156 4.882357 8.266388 3.151920 43 H 7.552433 1.079887 9.794422 2.941807 8.485304 44 H 3.135258 8.549826 5.752519 8.770814 1.080467 45 H 9.158457 2.728221 11.316545 2.161789 9.692071 46 H 7.445114 4.029849 8.801556 2.146366 7.210301 47 H 10.962506 5.069658 13.168882 3.406335 11.133932 48 H 9.599524 5.890137 11.099458 3.406530 9.075986 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151105 8.075790 7.530083 8.391202 33 H 5.786645 4.960723 6.884680 6.204595 7.063395 34 H 6.995759 6.429969 8.227317 7.750882 8.559070 35 H 6.180114 4.658279 7.120054 5.841373 6.973962 36 H 7.649661 6.346162 8.706541 7.581239 8.675800 37 H 6.462113 5.534657 7.555455 6.775228 7.690945 38 H 6.958599 5.260829 7.820158 6.350010 7.554609 39 H 8.744968 6.944596 9.631068 8.024014 9.310155 40 H 11.155489 10.227883 12.390977 11.559725 12.575291 41 H 11.163005 9.422686 12.094968 10.502532 11.794162 42 H 9.281011 8.591551 10.435839 9.826253 10.682581 43 H 2.917273 4.303914 4.247980 5.302291 5.277676 44 H 9.943412 8.441800 10.715147 9.332879 10.435058 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388689 3.331491 0.000000 34 H 9.937555 2.564121 1.782712 0.000000 35 H 8.222554 3.061683 4.264261 4.697650 0.000000 36 H 9.960129 2.503631 4.746085 4.523811 1.777639 37 H 9.003554 2.488677 4.907938 4.832003 1.774801 38 H 8.734644 4.038609 2.564731 3.506023 3.447964 39 H 10.467111 4.296937 4.513388 4.671075 3.444031 40 H 13.940328 4.520143 6.127557 4.696908 6.459991 41 H 12.944520 5.781679 6.577701 6.218663 5.487911 42 H 11.991105 4.678813 3.637613 2.535337 6.706596 43 H 6.619905 5.167465 4.629950 5.200434 5.930453 44 H 11.464934 6.865114 4.777785 5.186223 7.124161 45 H 4.587562 6.826814 5.993537 7.001170 6.635705 46 H 4.601497 5.589834 4.455392 5.929121 3.817622 47 H 2.673790 8.951773 7.780576 9.068221 8.134875 48 H 2.673132 8.066136 6.689238 8.290347 6.069897 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960496 4.799586 0.000000 39 H 3.088032 4.628120 2.393978 0.000000 40 H 4.983762 6.205705 5.989700 4.955669 0.000000 41 H 4.457548 6.227712 4.728973 2.502538 4.297242 42 H 6.207379 6.992196 4.582401 5.347813 4.209596 43 H 6.843345 5.656728 6.599122 8.271679 9.361407 44 H 7.147115 8.296640 3.769574 4.604006 6.602413 45 H 7.950026 6.661771 7.479967 9.249008 11.194631 46 H 5.529044 4.944599 4.338253 5.922162 9.465317 47 H 9.687221 8.461181 8.854962 10.690894 13.299172 48 H 7.836169 7.198850 6.441495 8.002415 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129751 0.000000 43 H 10.430330 7.506861 0.000000 44 H 5.508109 4.168238 9.338738 0.000000 45 H 11.601072 9.305280 2.268882 10.390909 0.000000 46 H 8.400486 8.012712 4.772825 7.647691 4.294946 47 H 13.148244 11.264231 4.704690 11.663003 2.461865 48 H 10.447031 10.245226 6.322073 9.321082 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871224887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 0.000001 0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000614 -0.000003155 -0.000001872 2 9 0.000000411 -0.000002432 -0.000000329 3 9 -0.000000288 0.000001257 0.000000186 4 8 -0.000000173 0.000001415 0.000000611 5 7 -0.000000070 -0.000001256 0.000003043 6 7 0.000000043 -0.000000224 -0.000001385 7 7 -0.000000260 0.000000351 0.000004014 8 7 -0.000000176 -0.000001373 0.000005108 9 7 -0.000000490 0.000002723 -0.000000541 10 6 -0.000000129 0.000000065 0.000000230 11 6 0.000000225 -0.000000425 -0.000001606 12 6 0.000000220 -0.000001447 0.000001384 13 6 -0.000000156 0.000000293 0.000000323 14 6 -0.000000004 0.000001079 -0.000002706 15 6 0.000000291 -0.000001042 -0.000001799 16 6 0.000000251 -0.000000833 -0.000000195 17 6 -0.000000283 0.000001921 0.000000498 18 6 0.000000440 -0.000001170 -0.000001424 19 6 0.000000008 -0.000000617 -0.000000192 20 6 -0.000000388 0.000002264 0.000000391 21 6 0.000000169 -0.000001892 0.000003613 22 6 0.000000462 -0.000002709 -0.000001868 23 6 -0.000000079 0.000000942 0.000000493 24 6 0.000000081 -0.000000298 -0.000001360 25 6 -0.000000260 0.000000094 0.000004933 26 6 0.000000290 -0.000001129 -0.000001756 27 6 -0.000000097 0.000001376 -0.000000804 28 6 0.000000154 -0.000000304 -0.000001691 29 6 -0.000000260 0.000002123 -0.000000567 30 6 -0.000000198 0.000001253 -0.000000830 31 6 -0.000000229 0.000002088 -0.000000799 32 1 0.000000314 -0.000001445 -0.000001974 33 1 0.000000112 -0.000001410 0.000001596 34 1 0.000000342 -0.000002585 0.000000912 35 1 -0.000000160 0.000001995 -0.000002435 36 1 -0.000000060 0.000001470 -0.000002798 37 1 0.000000156 0.000000640 -0.000004070 38 1 -0.000000358 0.000001559 0.000001810 39 1 -0.000000525 0.000002921 0.000000645 40 1 0.000000303 -0.000001616 -0.000000253 41 1 -0.000000585 0.000003486 0.000000673 42 1 0.000000252 -0.000003182 0.000003216 43 1 0.000000706 -0.000003731 -0.000001891 44 1 -0.000000583 0.000001059 0.000006068 45 1 0.000000514 -0.000002432 -0.000002075 46 1 -0.000000277 0.000001961 -0.000000584 47 1 0.000000251 -0.000001006 -0.000001741 48 1 -0.000000521 0.000003380 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001655 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 0.000000061 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 75 98 DE= 2.55D-11 DEPred=-2.35D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00195 0.00312 0.00465 0.00540 Eigenvalues --- 0.00626 0.00945 0.01279 0.01497 0.01518 Eigenvalues --- 0.01643 0.01833 0.01949 0.02096 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02238 0.02263 Eigenvalues --- 0.02273 0.02277 0.02284 0.02319 0.02496 Eigenvalues --- 0.02514 0.02650 0.02765 0.02943 0.04102 Eigenvalues --- 0.04889 0.05190 0.05325 0.05640 0.05693 Eigenvalues --- 0.05723 0.05850 0.06783 0.06967 0.07094 Eigenvalues --- 0.07822 0.08423 0.08699 0.09252 0.12322 Eigenvalues --- 0.14546 0.14927 0.15405 0.15945 0.15990 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16026 0.16062 0.16099 0.16345 0.17284 Eigenvalues --- 0.17586 0.19476 0.20576 0.21190 0.22032 Eigenvalues --- 0.22490 0.22753 0.23292 0.23888 0.24086 Eigenvalues --- 0.24331 0.24512 0.24903 0.24970 0.25185 Eigenvalues --- 0.25287 0.25855 0.25975 0.27177 0.27889 Eigenvalues --- 0.28293 0.29180 0.29706 0.31026 0.31766 Eigenvalues --- 0.32622 0.33926 0.34086 0.34202 0.34568 Eigenvalues --- 0.34574 0.34638 0.34780 0.35109 0.35214 Eigenvalues --- 0.35471 0.35527 0.35545 0.35601 0.35677 Eigenvalues --- 0.35692 0.35734 0.35982 0.36111 0.36443 Eigenvalues --- 0.37226 0.40442 0.40841 0.42236 0.42608 Eigenvalues --- 0.42986 0.43483 0.44361 0.45978 0.46245 Eigenvalues --- 0.46782 0.46932 0.47322 0.47510 0.47670 Eigenvalues --- 0.48109 0.49686 0.50062 0.50588 0.52716 Eigenvalues --- 0.52952 0.53396 0.55045 0.56599 0.60670 Eigenvalues --- 0.63864 0.66780 1.30560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.92411077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48573 0.51427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 -0.00000 1.91314 A5 2.26387 0.00000 -0.00000 0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 0.00000 -0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 -0.00000 0.00000 1.92533 A55 2.13952 -0.00000 -0.00000 0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 0.00000 0.00000 -0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 0.00000 -0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 -0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 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0.00000 -0.00000 -3.12774 D61 1.05450 -0.00000 -0.00000 0.00000 -0.00000 1.05449 D62 -1.03827 -0.00000 -0.00000 0.00000 -0.00000 -1.03828 D63 1.86204 0.00000 -0.00001 0.00000 -0.00001 1.86203 D64 -1.28188 -0.00000 -0.00001 0.00000 -0.00001 -1.28189 D65 -2.25747 0.00000 -0.00001 0.00000 -0.00001 -2.25747 D66 0.88180 -0.00000 -0.00001 0.00000 -0.00001 0.88179 D67 -0.17286 -0.00000 -0.00001 0.00000 -0.00001 -0.17287 D68 2.96640 -0.00000 -0.00001 0.00000 -0.00001 2.96639 D69 0.00785 0.00000 0.00000 -0.00000 0.00000 0.00785 D70 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D71 -3.13536 -0.00000 0.00000 -0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D73 3.14006 -0.00000 0.00000 -0.00000 0.00000 3.14006 D74 0.00737 -0.00000 0.00000 -0.00000 0.00000 0.00737 D75 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 -0.00000 0.00000 -0.00000 -3.13262 D77 3.13609 0.00000 -0.00000 0.00000 -0.00000 3.13609 D78 -0.00378 0.00000 -0.00000 0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 -0.00000 -0.00000 0.00000 -0.00000 0.00146 D82 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 -0.00000 0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 -0.00000 0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 0.00000 0.00000 -0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D89 -2.95584 0.00000 0.00002 0.00001 0.00002 -2.95581 D90 0.18587 0.00000 0.00001 0.00001 0.00002 0.18589 D91 0.19420 0.00000 0.00002 0.00001 0.00002 0.19423 D92 -2.94728 0.00000 0.00001 0.00001 0.00002 -2.94726 D93 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D94 -0.00133 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 -0.00000 0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 -0.00000 0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 -0.00000 0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 0.00000 0.00000 -0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.848520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554401 2.612616 2 9 0 -3.554107 -0.918767 1.742600 3 9 0 -6.940542 -0.985275 -1.485660 4 8 0 -0.784113 0.303321 -1.225320 5 7 0 -2.199474 2.004264 0.782260 6 7 0 1.568151 -1.038740 0.239114 7 7 0 -1.991293 2.741568 -0.328057 8 7 0 -3.824362 3.467281 0.764445 9 7 0 8.693701 0.786777 -1.728505 10 6 0 -1.506140 -0.181082 -0.119020 11 6 0 -0.868129 -1.540059 0.288627 12 6 0 -1.384165 0.833177 1.043662 13 6 0 -2.976524 -0.397996 -0.489642 14 6 0 -0.782419 -2.491864 -0.907160 15 6 0 0.497503 -1.352352 0.898674 16 6 0 -3.934370 -0.761373 0.455045 17 6 0 -3.421654 -0.240895 -1.802850 18 6 0 2.667400 -0.934170 1.067756 19 6 0 -5.270291 -0.964691 0.156680 20 6 0 -4.753938 -0.436085 -2.156032 21 6 0 -3.301375 2.439514 1.411886 22 6 0 2.413733 -1.176024 2.390429 23 6 0 -5.653377 -0.794673 -1.165179 24 6 0 3.971999 -0.574266 0.481008 25 6 0 -2.989404 3.607826 -0.293993 26 6 0 5.156437 -0.667243 1.223925 27 6 0 4.031450 -0.129862 -0.846053 28 6 0 6.373265 -0.316048 0.661479 29 6 0 5.243961 0.222331 -1.419645 30 6 0 6.418303 0.131028 -0.664595 31 6 0 7.678720 0.494272 -1.254014 32 1 0 -1.521193 -1.971810 1.054341 33 1 0 -0.339209 1.142129 1.125823 34 1 0 -1.713622 0.407235 1.991261 35 1 0 -0.121851 -2.073003 -1.666965 36 1 0 -1.771670 -2.649985 -1.342636 37 1 0 -0.383968 -3.456944 -0.587188 38 1 0 -1.023638 1.239236 -1.343989 39 1 0 -2.696360 0.033147 -2.559915 40 1 0 -5.980226 -1.242351 0.925482 41 1 0 -5.096629 -0.315127 -3.176445 42 1 0 -3.668949 1.986802 2.322321 43 1 0 3.092681 -1.145358 3.229622 44 1 0 -3.111393 4.364569 -1.055483 45 1 0 5.134133 -1.028008 2.246482 46 1 0 3.114008 -0.062553 -1.418700 47 1 0 7.287994 -0.391148 1.238479 48 1 0 5.287311 0.568490 -2.446193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533262 4.239683 6.295226 0.000000 5 N 4.974394 3.361754 6.046364 2.987780 0.000000 6 N 2.561299 5.339700 8.681910 3.078773 4.873385 7 N 5.886111 4.486430 6.302734 2.864858 1.348984 8 N 7.043133 4.501915 5.882075 4.817980 2.186549 9 N 9.345893 12.843919 15.736221 9.503466 11.244887 10 C 3.802846 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350597 2.386870 3.818165 12 C 3.569197 2.875147 6.370052 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827082 14 C 3.953736 4.144649 6.366078 2.813235 5.007730 15 C 1.744948 4.161220 7.819482 2.982473 4.307448 16 C 5.222680 1.351728 3.585183 3.725765 3.281110 17 C 6.218361 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258019 9.941584 4.324641 5.692307 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371675 4.107543 2.352072 4.143966 4.595013 21 C 5.818004 3.383976 5.776546 4.225492 1.341662 22 C 1.715563 6.008409 10.127334 5.048596 5.829418 23 C 7.477914 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638885 11.095957 5.128579 6.695271 25 C 7.008514 4.995662 6.174798 4.080494 2.086557 26 C 4.699586 8.729597 12.400802 6.498533 7.838460 27 C 4.972454 8.053830 11.023857 4.849860 6.784564 28 C 6.074762 10.004240 13.502426 7.427765 8.882021 29 C 6.290038 9.418487 12.244377 6.031749 7.964195 30 C 6.756563 10.312401 13.430525 7.226264 8.936917 31 C 8.190394 11.711225 14.695766 8.465036 10.198295 32 H 2.790083 2.390678 6.065822 3.303992 4.042680 33 H 3.267970 3.868239 7.411024 2.535628 2.078918 34 H 3.213929 2.281994 6.430299 3.349802 2.061125 35 H 4.399208 4.973708 6.907284 2.506104 5.190311 36 H 4.819706 3.961424 5.432214 3.116256 5.134222 37 H 3.893095 4.681884 7.064351 3.834961 5.915762 38 H 5.159797 4.537321 6.322837 0.973340 2.547311 39 H 6.417856 4.489265 4.494917 2.347515 3.911819 40 H 6.950554 2.580395 2.608046 5.832207 4.985489 41 H 8.324260 5.190448 2.589954 4.773590 5.426271 42 H 5.674308 2.965062 5.834147 4.872591 2.128720 43 H 2.451872 6.814864 11.087158 6.080684 6.626961 44 H 7.964920 5.994906 6.593046 4.683889 3.127289 45 H 4.425597 8.703525 12.638373 6.989383 8.069722 46 H 4.903155 7.429043 10.097023 3.920027 6.111387 47 H 6.776310 10.866632 14.499143 8.468265 9.795826 48 H 7.116034 9.895888 12.363543 6.198632 8.278666 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614295 10.952240 13.042308 0.000000 10 C 3.211713 2.970009 4.411941 10.371304 0.000000 11 C 2.487817 4.469242 5.834311 10.045475 1.555652 12 C 3.587135 2.427380 3.601532 10.452293 1.547717 13 C 4.647119 3.294488 4.151137 11.795449 1.531810 14 C 2.991771 5.402365 6.896311 10.060862 2.546498 15 C 1.296017 4.945620 6.474983 8.868799 2.534198 16 C 5.513738 4.081592 4.241385 12.908634 2.561756 17 C 5.450168 3.621606 4.528107 12.159089 2.551089 18 C 1.380554 6.096126 7.849060 6.862728 4.403863 19 C 6.839341 4.972238 4.701326 14.199107 3.854723 20 C 6.787395 4.590335 4.962819 13.509891 3.842218 21 C 6.098027 2.198852 1.322498 12.509014 3.526197 22 C 2.315602 6.491682 7.944680 7.762487 4.759479 23 C 7.360848 5.159130 5.023246 14.444963 4.320940 24 C 2.460231 6.870967 8.786222 5.387843 5.524910 25 C 6.530397 1.322040 1.355434 12.104176 4.072655 26 C 3.739473 8.069615 9.897483 4.831486 6.813940 27 C 2.841036 6.692299 8.789023 4.832756 5.585347 28 C 4.877478 8.960694 10.877306 3.508941 7.919117 29 C 4.225323 7.738671 9.875953 3.509230 6.886090 30 C 5.070406 8.811895 10.866690 2.596025 7.949331 31 C 6.474458 9.970802 12.051302 1.157967 9.279330 32 H 3.328552 4.934364 5.913742 10.940662 2.140959 33 H 3.029928 2.720543 4.205142 9.479816 2.159224 34 H 3.991353 3.302339 3.914612 11.058620 2.200556 35 H 2.749353 5.335502 7.093314 9.268014 2.809226 36 H 4.031433 5.490578 6.787804 11.021988 2.768253 37 H 3.215782 6.408759 7.849084 10.085427 3.494241 38 H 3.796414 2.055596 4.153762 9.735463 1.936663 39 H 5.212443 3.579644 4.910910 11.445204 2.724058 40 H 7.582253 5.775340 5.182115 15.049423 4.715371 41 H 7.523892 5.205747 5.608555 13.909850 4.717778 42 H 6.396943 3.226252 2.154750 13.064623 3.916326 43 H 3.358377 7.322026 8.671737 7.725775 5.769955 44 H 7.264287 2.101882 2.150719 12.353695 4.910881 45 H 4.092171 8.462248 10.132063 5.635999 7.099725 46 H 2.467987 5.925934 8.084976 5.652460 4.800936 47 H 5.842492 9.918322 11.772708 3.488053 8.900771 48 H 4.860680 7.885864 10.086317 3.488010 7.220012 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670710 4.420324 5.879358 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858499 5.828232 20 C 4.721719 4.817098 2.436700 4.643154 6.143973 21 C 4.797854 2.528162 3.431151 6.003466 5.391948 22 C 3.914168 4.502743 6.160763 4.777124 2.434822 23 C 5.056457 5.074943 2.789130 5.164617 6.511822 24 C 4.939292 5.566504 7.018206 5.311185 3.584967 25 C 5.598212 3.473441 4.010618 6.515595 6.179348 26 C 6.158895 6.712915 8.315880 6.568163 4.720257 27 C 5.223220 5.816128 7.022153 5.362474 4.126419 28 C 7.353571 7.851401 9.420741 7.641899 5.971161 29 C 6.586490 7.097398 8.296149 6.629235 5.512086 30 C 7.536130 8.018084 9.411336 7.667385 6.300801 31 C 8.920027 9.355750 10.719825 8.979320 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897964 4.203898 3.029681 35 H 2.159930 4.169750 3.512961 1.090458 2.735953 36 H 2.170102 4.239928 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764322 3.749631 39 H 3.732506 3.917610 2.133169 3.573578 4.907363 40 H 5.160208 5.044359 3.426037 5.651288 6.478718 41 H 5.602445 5.736749 3.423540 5.338563 6.998339 42 H 4.941584 2.861129 3.751513 6.230574 5.525943 43 H 4.949067 5.360520 7.157285 5.826014 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037475 45 H 6.334236 6.884693 8.582892 6.862500 4.839434 46 H 4.577707 5.205681 6.170110 4.620105 3.725574 47 H 8.291234 8.760324 10.408976 8.610943 6.866597 48 H 7.057951 7.533773 8.547114 6.969650 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400280 4.187312 6.864870 4.128048 4.807187 22 C 6.649516 7.246364 1.368322 8.004906 8.520171 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908626 7.745531 1.475054 9.256217 9.116746 25 C 4.532540 4.156458 7.381295 5.129665 4.788945 26 C 9.123750 9.106414 2.508175 10.485426 10.473446 27 C 8.096046 7.515088 2.483990 9.392806 8.887793 28 C 10.319316 10.100445 3.778965 11.672530 11.478999 29 C 9.419337 8.686444 3.763419 10.697819 10.046580 30 C 10.451212 9.912553 4.266727 11.768532 11.285609 31 C 11.805143 11.138222 5.704769 13.107079 12.500008 32 H 2.765455 3.843352 4.315227 3.984448 4.807867 33 H 4.122917 4.471168 3.654324 5.449174 5.722863 34 H 2.942333 4.211023 4.673925 4.230575 5.211022 35 H 4.556161 3.776743 4.068852 5.573193 4.937096 36 H 3.387593 2.956004 5.334731 4.162754 3.802221 37 H 4.577959 4.587847 4.291163 5.535415 5.539268 38 H 3.963752 2.855140 4.915686 5.014317 4.169083 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333112 4.694765 7.089099 3.995698 5.206076 43 H 7.564732 8.281327 2.213398 8.911505 9.543467 44 H 5.406873 4.676015 8.122760 5.876325 5.191864 45 H 9.247599 9.498322 2.735502 10.612414 10.840039 46 H 7.326589 6.549371 2.672384 8.578587 7.911243 47 H 11.255768 11.134128 4.655525 12.617836 12.511309 48 H 9.758337 8.770124 4.633547 10.981283 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757430 8.824173 0.000000 24 C 7.927886 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218976 8.157919 0.000000 26 C 9.012317 3.023576 11.071411 1.401236 9.323895 27 C 8.091372 3.766468 9.712862 1.400757 7.972921 28 C 10.087363 4.405307 12.173984 2.421843 10.196533 29 C 9.271259 4.947954 10.947649 2.421763 8.973125 30 C 10.203579 5.203666 12.117465 2.791818 10.036455 31 C 11.465317 6.617548 13.394554 4.229877 11.154583 32 H 4.770394 4.231081 4.835997 5.697104 5.925030 33 H 3.246455 3.814675 6.102481 4.684903 3.888325 34 H 2.643254 4.438592 5.189351 5.964101 4.134463 35 H 6.320720 4.867874 5.699447 4.860001 6.509971 36 H 5.985849 5.798787 4.305964 6.373698 6.460861 37 H 6.875738 4.679309 5.931984 5.331541 7.535598 38 H 3.771419 5.620932 5.059965 5.619234 3.252222 39 H 4.683145 7.216720 3.372613 7.354127 4.242476 40 H 4.579187 8.521092 2.162894 9.984522 5.827208 41 H 5.644799 9.388118 2.141289 9.781827 5.304572 42 H 1.081180 6.856174 4.882337 8.266414 3.151920 43 H 7.552445 1.079887 9.794427 2.941806 8.485303 44 H 3.135258 8.549824 5.752521 8.770823 1.080467 45 H 9.158497 2.728224 11.316548 2.161789 9.692101 46 H 7.445112 4.029847 8.801552 2.146367 7.210290 47 H 10.962548 5.069659 13.168884 3.406335 11.133965 48 H 9.599533 5.890135 11.099454 3.406530 9.075987 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151106 8.075788 7.530084 8.391201 33 H 5.786672 4.960737 6.884708 6.204613 7.063419 34 H 6.995786 6.429982 8.227345 7.750899 8.559093 35 H 6.180107 4.658283 7.120047 5.841375 6.973959 36 H 7.649652 6.346166 8.706532 7.581241 8.675796 37 H 6.462093 5.534655 7.555435 6.775222 7.690931 38 H 6.958604 5.260825 7.820165 6.350009 7.554613 39 H 8.744965 6.944590 9.631065 8.024008 9.310151 40 H 11.155495 10.227885 12.390984 11.559727 12.575295 41 H 11.163002 9.422679 12.094963 10.502524 11.794156 42 H 9.281049 8.591566 10.435880 9.826273 10.682613 43 H 2.917276 4.303910 4.247982 5.302288 5.277675 44 H 9.943433 8.441799 10.715170 9.332882 10.435074 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388714 3.331487 0.000000 34 H 9.937579 2.564118 1.782712 0.000000 35 H 8.222551 3.061683 4.264267 4.697651 0.000000 36 H 9.960125 2.503630 4.746089 4.523807 1.777639 37 H 9.003539 2.488678 4.907940 4.832003 1.774801 38 H 8.734649 4.038609 2.564730 3.506023 3.447965 39 H 10.467106 4.296943 4.513387 4.671072 3.444028 40 H 13.940332 4.520143 6.127556 4.696906 6.459978 41 H 12.944513 5.781686 6.577700 6.218659 5.487903 42 H 11.991139 4.678807 3.637616 2.535338 6.706588 43 H 6.619904 5.167466 4.629950 5.200446 5.930456 44 H 11.464953 6.865114 4.777784 5.186223 7.124157 45 H 4.587563 6.826809 5.993567 7.001201 6.635695 46 H 4.601497 5.589837 4.455397 5.929127 3.817634 47 H 2.673790 8.951769 7.780608 9.068252 8.134866 48 H 2.673132 8.066138 6.689252 8.290360 6.069903 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088044 4.628126 2.393978 0.000000 40 H 4.983747 6.205698 5.989703 4.955669 0.000000 41 H 4.457552 6.227716 4.728974 2.502537 4.297242 42 H 6.207364 6.992189 4.582396 5.347796 4.209583 43 H 6.843345 5.656727 6.599113 8.271676 9.361416 44 H 7.147117 8.296639 3.769571 4.603997 6.602422 45 H 7.950012 6.661745 7.479974 9.249007 11.194640 46 H 5.529054 4.944607 4.338243 5.922155 9.465316 47 H 9.687209 8.461157 8.854971 10.690892 13.299180 48 H 7.836175 7.198849 6.441493 8.002408 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129728 0.000000 43 H 10.430330 7.506881 0.000000 44 H 5.508103 4.168238 9.338734 0.000000 45 H 11.601070 9.305326 2.268890 10.390937 0.000000 46 H 8.400478 8.012715 4.772821 7.647677 4.294946 47 H 13.148241 11.264279 4.704693 11.663034 2.461865 48 H 10.447022 10.245239 6.322069 9.321079 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869121294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000604 -0.000003168 -0.000001932 2 9 0.000000414 -0.000002423 -0.000000289 3 9 -0.000000190 0.000001274 0.000000250 4 8 -0.000000249 0.000001382 0.000000632 5 7 0.000000057 -0.000001171 0.000002986 6 7 -0.000000014 -0.000000182 -0.000001415 7 7 -0.000000378 0.000000317 0.000003678 8 7 -0.000000023 -0.000001264 0.000005118 9 7 -0.000000393 0.000002777 -0.000000575 10 6 0.000000042 0.000000021 0.000000114 11 6 0.000000230 -0.000000448 -0.000001583 12 6 0.000000195 -0.000001502 0.000001396 13 6 0.000000002 0.000000379 0.000000194 14 6 0.000000018 0.000001047 -0.000002769 15 6 0.000000358 -0.000001058 -0.000001724 16 6 0.000000126 -0.000000891 0.000000013 17 6 -0.000000418 0.000001910 0.000000360 18 6 0.000000267 -0.000001116 -0.000001560 19 6 0.000000009 -0.000000611 -0.000000103 20 6 -0.000000360 0.000002247 0.000000518 21 6 -0.000000115 -0.000001866 0.000003771 22 6 0.000000523 -0.000002795 -0.000001753 23 6 -0.000000147 0.000000991 0.000000158 24 6 0.000000156 -0.000000312 -0.000001331 25 6 -0.000000262 0.000000036 0.000005108 26 6 0.000000326 -0.000001113 -0.000001683 27 6 -0.000000132 0.000001325 -0.000000872 28 6 0.000000136 -0.000000279 -0.000001617 29 6 -0.000000165 0.000002098 -0.000000570 30 6 -0.000000079 0.000001305 -0.000000978 31 6 -0.000000456 0.000002026 -0.000000684 32 1 0.000000319 -0.000001431 -0.000001994 33 1 0.000000139 -0.000001417 0.000001574 34 1 0.000000318 -0.000002601 0.000000977 35 1 -0.000000165 0.000002006 -0.000002405 36 1 -0.000000069 0.000001481 -0.000002797 37 1 0.000000144 0.000000672 -0.000004049 38 1 -0.000000378 0.000001544 0.000001837 39 1 -0.000000489 0.000002892 0.000000675 40 1 0.000000271 -0.000001602 -0.000000250 41 1 -0.000000570 0.000003466 0.000000729 42 1 0.000000306 -0.000003157 0.000003266 43 1 0.000000716 -0.000003741 -0.000001867 44 1 -0.000000545 0.000001013 0.000006064 45 1 0.000000495 -0.000002371 -0.000002112 46 1 -0.000000288 0.000001925 -0.000000571 47 1 0.000000240 -0.000000963 -0.000001745 48 1 -0.000000528 0.000003348 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001652 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 0.000000048 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 75 99 DE= -1.82D-11 DEPred=-1.85D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00169 0.00224 0.00358 0.00465 0.00554 Eigenvalues --- 0.00628 0.00943 0.01288 0.01498 0.01518 Eigenvalues --- 0.01643 0.01833 0.01946 0.02095 0.02107 Eigenvalues --- 0.02148 0.02155 0.02185 0.02191 0.02202 Eigenvalues --- 0.02202 0.02209 0.02215 0.02238 0.02265 Eigenvalues --- 0.02273 0.02277 0.02284 0.02319 0.02498 Eigenvalues --- 0.02516 0.02653 0.02780 0.02949 0.04099 Eigenvalues --- 0.04891 0.05190 0.05326 0.05639 0.05692 Eigenvalues --- 0.05724 0.05852 0.06851 0.07031 0.07156 Eigenvalues --- 0.07804 0.08423 0.08641 0.09247 0.12351 Eigenvalues --- 0.14203 0.14833 0.15441 0.15947 0.15990 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16025 0.16062 0.16097 0.16346 0.17237 Eigenvalues --- 0.17548 0.19308 0.20543 0.21047 0.22028 Eigenvalues --- 0.22481 0.22756 0.23309 0.23913 0.24081 Eigenvalues --- 0.24336 0.24550 0.24903 0.24977 0.25218 Eigenvalues --- 0.25287 0.25870 0.25981 0.27170 0.27850 Eigenvalues --- 0.28237 0.29221 0.29713 0.31025 0.31749 Eigenvalues --- 0.32589 0.33943 0.34097 0.34205 0.34570 Eigenvalues --- 0.34574 0.34640 0.34790 0.35109 0.35209 Eigenvalues --- 0.35470 0.35525 0.35540 0.35601 0.35672 Eigenvalues --- 0.35695 0.35736 0.35986 0.36111 0.36454 Eigenvalues --- 0.37260 0.40423 0.40753 0.42244 0.42566 Eigenvalues --- 0.42963 0.43445 0.44365 0.45988 0.46270 Eigenvalues --- 0.46789 0.46956 0.47330 0.47517 0.47675 Eigenvalues --- 0.48097 0.49682 0.50079 0.50670 0.52716 Eigenvalues --- 0.52960 0.53452 0.55049 0.56609 0.60652 Eigenvalues --- 0.63920 0.66902 1.30537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.00652981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69472668D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 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0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12404 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.400573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755227 -1.554433 2.612604 2 9 0 -3.554103 -0.918753 1.742602 3 9 0 -6.940551 -0.985252 -1.485643 4 8 0 -0.784115 0.303309 -1.225334 5 7 0 -2.199457 2.004259 0.782257 6 7 0 1.568147 -1.038749 0.239108 7 7 0 -1.991286 2.741558 -0.328064 8 7 0 -3.824332 3.467291 0.764465 9 7 0 8.693691 0.786816 -1.728486 10 6 0 -1.506138 -0.181091 -0.119029 11 6 0 -0.868133 -1.540071 0.288614 12 6 0 -1.384150 0.833167 1.043652 13 6 0 -2.976526 -0.397997 -0.489644 14 6 0 -0.782424 -2.491873 -0.907176 15 6 0 0.497499 -1.352370 0.898663 16 6 0 -3.934371 -0.761362 0.455049 17 6 0 -3.421660 -0.240899 -1.802851 18 6 0 2.667394 -0.934182 1.067752 19 6 0 -5.270294 -0.964672 0.156690 20 6 0 -4.753946 -0.436082 -2.156027 21 6 0 -3.301344 2.439519 1.411900 22 6 0 2.413726 -1.176050 2.390423 23 6 0 -5.653384 -0.794658 -1.165168 24 6 0 3.971993 -0.574268 0.481010 25 6 0 -2.989388 3.607826 -0.293986 26 6 0 5.156425 -0.667203 1.223942 27 6 0 4.031450 -0.129897 -0.846062 28 6 0 6.373252 -0.315998 0.661499 29 6 0 5.243960 0.222305 -1.419650 30 6 0 6.418296 0.131045 -0.664586 31 6 0 7.678712 0.494301 -1.253999 32 1 0 -1.521199 -1.971821 1.054326 33 1 0 -0.339192 1.142114 1.125804 34 1 0 -1.713602 0.407226 1.991253 35 1 0 -0.121852 -2.073012 -1.666978 36 1 0 -1.771675 -2.649986 -1.342656 37 1 0 -0.383980 -3.456955 -0.587206 38 1 0 -1.023639 1.239225 -1.344003 39 1 0 -2.696368 0.033134 -2.559921 40 1 0 -5.980228 -1.242323 0.925496 41 1 0 -5.096641 -0.315127 -3.176438 42 1 0 -3.668908 1.986813 2.322341 43 1 0 3.092672 -1.145393 3.229618 44 1 0 -3.111382 4.364568 -1.055476 45 1 0 5.134118 -1.027939 2.246508 46 1 0 3.114013 -0.062620 -1.418720 47 1 0 7.287976 -0.391063 1.238511 48 1 0 5.287314 0.568440 -2.446207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441994 0.000000 3 F 8.737539 4.679105 0.000000 4 O 4.533271 4.239683 6.295225 0.000000 5 N 4.974396 3.361744 6.046365 2.987782 0.000000 6 N 2.561299 5.339695 8.681911 3.078774 4.873371 7 N 5.886119 4.486416 6.302724 2.864858 1.348984 8 N 7.043130 4.501906 5.882087 4.817986 2.186549 9 N 9.345893 12.843904 15.736224 9.503460 11.244851 10 C 3.802849 2.864258 5.661021 1.407078 2.463485 11 C 2.834860 3.116818 6.350597 2.386870 3.818165 12 C 3.569199 2.875143 6.370053 2.406052 1.450692 13 C 4.988713 2.363833 4.129211 2.416554 2.827083 14 C 3.953733 4.144663 6.366087 2.813231 5.007730 15 C 1.744948 4.161218 7.819481 2.982477 4.307444 16 C 5.222674 1.351728 3.585183 3.725764 3.281105 17 C 6.218359 3.612100 3.610717 2.754329 3.635560 18 C 2.535283 6.258010 9.941582 4.324644 5.692291 19 C 6.533470 2.337208 2.342529 4.862465 4.316934 20 C 7.371671 4.107543 2.352072 4.143966 4.595019 21 C 5.818000 3.383969 5.776560 4.225498 1.341662 22 C 1.715563 6.008398 10.127329 5.048602 5.829409 23 C 7.477909 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638875 11.095957 5.128579 6.695248 25 C 7.008518 4.995649 6.174796 4.080498 2.086557 26 C 4.699586 8.729581 12.400800 6.498528 7.838417 27 C 4.972455 8.053824 11.023861 4.849864 6.784559 28 C 6.074763 10.004223 13.502425 7.427758 8.881977 29 C 6.290039 9.418480 12.244381 6.031750 7.964183 30 C 6.756564 10.312389 13.430527 7.226260 8.936887 31 C 8.190395 11.711211 14.695767 8.465030 10.198261 32 H 2.790082 2.390685 6.065817 3.303991 4.042681 33 H 3.267980 3.868237 7.411024 2.535626 2.078918 34 H 3.213923 2.281993 6.430304 3.349802 2.061125 35 H 4.399205 4.973721 6.907298 2.506102 5.190311 36 H 4.819704 3.961444 5.432225 3.116247 5.134223 37 H 3.893091 4.681897 7.064357 3.834959 5.915762 38 H 5.159808 4.537317 6.322833 0.973340 2.547314 39 H 6.417856 4.489265 4.494917 2.347515 3.911829 40 H 6.950546 2.580396 2.608045 5.832207 4.985483 41 H 8.324257 5.190448 2.589954 4.773589 5.426279 42 H 5.674297 2.965061 5.834172 4.872598 2.128720 43 H 2.451871 6.814851 11.087151 6.080692 6.626953 44 H 7.964927 5.994892 6.593039 4.683892 3.127289 45 H 4.425597 8.703506 12.638370 6.989377 8.069670 46 H 4.903157 7.429043 10.097028 3.920039 6.111403 47 H 6.776310 10.866611 14.499141 8.468255 9.795771 48 H 7.116036 9.895884 12.363549 6.198635 8.278665 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046930 2.253966 0.000000 9 N 7.614295 10.952211 13.042264 0.000000 10 C 3.211709 2.970007 4.411946 10.371293 0.000000 11 C 2.487817 4.469241 5.834314 10.045475 1.555652 12 C 3.587119 2.427380 3.601533 10.452262 1.547717 13 C 4.647117 3.294482 4.151146 11.795443 1.531810 14 C 2.991775 5.402362 6.896319 10.060870 2.546498 15 C 1.296017 4.945620 6.474979 8.868799 2.534197 16 C 5.513735 4.081580 4.241386 12.908626 2.561756 17 C 5.450168 3.621604 4.528126 12.159089 2.551089 18 C 1.380554 6.096120 7.849042 6.862728 4.403859 19 C 6.839339 4.972225 4.701328 14.199102 3.854723 20 C 6.787396 4.590331 4.962840 13.509894 3.842218 21 C 6.098011 2.198853 1.322498 12.508970 3.526203 22 C 2.315601 6.491683 7.944666 7.762488 4.759478 23 C 7.360848 5.159121 5.023259 14.444963 4.320940 24 C 2.460231 6.870954 8.786196 5.387843 5.524904 25 C 6.530389 1.322039 1.355434 12.104141 4.072656 26 C 3.739476 8.069581 9.897431 4.831486 6.813929 27 C 2.841033 6.692303 8.789019 4.832756 5.585345 28 C 4.877481 8.960657 10.877251 3.508941 7.919105 29 C 4.225321 7.738668 9.875941 3.509230 6.886085 30 C 5.070406 8.811872 10.866653 2.596025 7.949322 31 C 6.474458 9.970776 12.051260 1.157967 9.279320 32 H 3.328553 4.934362 5.913745 10.940663 2.140959 33 H 3.029908 2.720545 4.205141 9.479778 2.159223 34 H 3.991333 3.302339 3.914611 11.058585 2.200557 35 H 2.749356 5.335500 7.093323 9.268020 2.809228 36 H 4.031436 5.490572 6.787815 11.021995 2.768252 37 H 3.215792 6.408756 7.849090 10.085446 3.494241 38 H 3.796414 2.055597 4.153769 9.735450 1.936662 39 H 5.212445 3.579649 4.910935 11.445207 2.724057 40 H 7.582251 5.775325 5.182111 15.049416 4.715371 41 H 7.523895 5.205746 5.608581 13.909856 4.717778 42 H 6.396924 3.226252 2.154750 13.064572 3.916333 43 H 3.358377 7.322030 8.671723 7.725777 5.769954 44 H 7.264281 2.101882 2.150719 12.353664 4.910881 45 H 4.092177 8.462204 10.131997 5.635998 7.099712 46 H 2.467979 5.925962 8.084998 5.652460 4.800940 47 H 5.842495 9.918275 11.772638 3.488052 8.900756 48 H 4.860676 7.885873 10.086320 3.488010 7.220010 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061492 0.000000 15 C 1.507429 2.887593 3.860968 2.489523 0.000000 16 C 3.167949 3.064735 1.393537 3.845138 4.493056 17 C 3.547192 3.661644 1.395470 3.582552 4.888082 18 C 3.670710 4.420308 5.879355 4.269425 2.216285 19 C 4.441567 4.372761 2.449539 4.858511 5.828231 20 C 4.721716 4.817101 2.436700 4.643155 6.143972 21 C 4.797857 2.528163 3.431162 6.003474 5.391942 22 C 3.914167 4.502733 6.160759 4.777124 2.434822 23 C 5.056457 5.074944 2.789130 5.164625 6.511821 24 C 4.939293 5.566482 7.018202 5.311191 3.584967 25 C 5.598213 3.473441 4.010618 6.515598 6.179347 26 C 6.158899 6.712879 8.315872 6.568182 4.720260 27 C 5.223217 5.816119 7.022153 5.362467 4.126417 28 C 7.353574 7.851364 9.420732 7.641916 5.971163 29 C 6.586487 7.097384 8.296148 6.629231 5.512084 30 C 7.536130 8.018056 9.411331 7.667393 6.300802 31 C 8.920026 9.355720 10.719819 8.979328 7.721008 32 H 1.095088 2.808355 2.641731 2.159567 2.117331 33 H 2.859158 1.092765 3.455016 4.187520 2.640851 34 H 2.721354 1.089914 2.897966 4.203898 3.029669 35 H 2.159930 4.169747 3.512970 1.090458 2.735952 36 H 2.170102 4.239929 2.692722 1.092365 3.443323 37 H 2.162385 4.697360 4.010990 1.092027 2.722883 38 H 3.227089 2.448621 2.687785 3.764318 3.749636 39 H 3.732501 3.917614 2.133169 3.573570 4.907362 40 H 5.160212 5.044358 3.426038 5.651303 6.478717 41 H 5.602442 5.736752 3.423540 5.338562 6.998338 42 H 4.941588 2.861129 3.751529 6.230585 5.525934 43 H 4.949066 5.360512 7.157281 5.826014 3.494440 44 H 6.457826 4.456508 4.797956 7.242708 7.037476 45 H 6.334243 6.884649 8.582883 6.862528 4.839439 46 H 4.577699 5.205688 6.170115 4.620083 3.725569 47 H 8.291239 8.760279 10.408966 8.610966 6.866600 48 H 7.057945 7.533766 8.547116 6.969638 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767391 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400284 4.187331 6.864848 4.128054 4.807207 22 C 6.649508 7.246363 1.368322 8.004899 8.520169 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745531 1.475054 9.256213 9.116747 25 C 4.532532 4.156467 7.381284 5.129656 4.788951 26 C 9.123740 9.106412 2.508176 10.485418 10.473446 27 C 8.096044 7.515092 2.483991 9.392806 8.887798 28 C 10.319305 10.100443 3.778965 11.672523 11.478999 29 C 9.419334 8.686447 3.763420 10.697818 10.046584 30 C 10.451204 9.912553 4.266728 11.768527 11.285611 31 C 11.805135 11.138222 5.704770 13.107074 12.500010 32 H 2.765455 3.843345 4.315228 3.984447 4.807860 33 H 4.122916 4.471169 3.654304 5.449173 5.722864 34 H 2.942335 4.211028 4.673902 4.230577 5.211026 35 H 4.556174 3.776749 4.068854 5.573208 4.937106 36 H 3.387609 2.955999 5.334734 4.162771 3.802221 37 H 4.577968 4.587844 4.291172 5.535425 5.539267 38 H 3.963748 2.855138 4.915688 5.014312 4.169081 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333124 4.694789 7.089071 3.995715 5.206103 43 H 7.564724 8.281327 2.213398 8.911496 9.543465 44 H 5.406863 4.676021 8.122753 5.876313 5.191867 45 H 9.247587 9.498319 2.735503 10.612404 10.840038 46 H 7.326592 6.549378 2.672384 8.578591 7.911250 47 H 11.255754 11.134125 4.655525 12.617826 12.511308 48 H 9.758336 8.770129 4.633547 10.981284 10.095553 21 22 23 24 25 21 C 0.000000 22 C 6.833145 0.000000 23 C 4.757444 8.824168 0.000000 24 C 7.927857 2.536966 9.767618 0.000000 25 C 2.091005 7.699685 5.218975 8.157902 0.000000 26 C 9.012265 3.023575 11.071408 1.401236 9.323853 27 C 8.091363 3.766471 9.712865 1.400757 7.972924 28 C 10.087309 4.405306 12.173981 2.421843 10.196488 29 C 9.271243 4.947957 10.947652 2.421763 8.973120 30 C 10.203541 5.203668 12.117465 2.791819 10.036427 31 C 11.465274 6.617549 13.394554 4.229877 11.154551 32 H 4.770399 4.231080 4.835992 5.697105 5.925030 33 H 3.246453 3.814669 6.102481 4.684875 3.888326 34 H 2.643254 4.438573 5.189355 5.964073 4.134463 35 H 6.320728 4.867873 5.699461 4.860005 6.509976 36 H 5.985861 5.798788 4.305974 6.373703 6.460862 37 H 6.875744 4.679311 5.931989 5.331554 7.535600 38 H 3.771426 5.620939 5.059961 5.619232 3.252226 39 H 4.683166 7.216722 3.372613 7.354130 4.242493 40 H 4.579189 8.521083 2.162894 9.984516 5.827195 41 H 5.644822 9.388117 2.141289 9.781831 5.304583 42 H 1.081180 6.856148 4.882361 8.266378 3.151920 43 H 7.552426 1.079887 9.794420 2.941808 8.485301 44 H 3.135258 8.549824 5.752515 8.770810 1.080467 45 H 9.158431 2.728219 11.316543 2.161789 9.692047 46 H 7.445127 4.029851 8.801558 2.146366 7.210319 47 H 10.962480 5.069657 13.168879 3.406335 11.133907 48 H 9.599530 5.890139 11.099458 3.406530 9.075997 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805987 6.151103 8.075793 7.530081 8.391203 33 H 5.786628 4.960724 6.884663 6.204593 7.063385 34 H 6.995744 6.429967 8.227303 7.750879 8.559060 35 H 6.180123 4.658274 7.120061 5.841369 6.973965 36 H 7.649668 6.346158 8.706548 7.581235 8.675802 37 H 6.462125 5.534650 7.555466 6.775222 7.690948 38 H 6.958591 5.260832 7.820150 6.350011 7.554605 39 H 8.744966 6.944596 9.631066 8.024014 9.310154 40 H 11.155486 10.227883 12.390974 11.559725 12.575289 41 H 11.163004 9.422686 12.094967 10.502532 11.794161 42 H 9.280990 8.591551 10.435819 9.826251 10.682569 43 H 2.917272 4.303917 4.247980 5.302294 5.277678 44 H 9.943395 8.441808 10.715129 9.332883 10.435050 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155134 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388678 3.331492 0.000000 34 H 9.937545 2.564122 1.782712 0.000000 35 H 8.222556 3.061683 4.264259 4.697649 0.000000 36 H 9.960131 2.503631 4.746085 4.523812 1.777639 37 H 9.003557 2.488678 4.907937 4.832002 1.774801 38 H 8.734638 4.038609 2.564731 3.506024 3.447962 39 H 10.467109 4.296934 4.513389 4.671077 3.444028 40 H 13.940326 4.520144 6.127556 4.696908 6.459995 41 H 12.944519 5.781677 6.577702 6.218664 5.487911 42 H 11.991091 4.678814 3.637612 2.535337 6.706597 43 H 6.619907 5.167465 4.629947 5.200428 5.930454 44 H 11.464925 6.865113 4.777785 5.186223 7.124161 45 H 4.587562 6.826819 5.993516 7.001151 6.635718 46 H 4.601497 5.589829 4.455403 5.929126 3.817607 47 H 2.673790 8.951776 7.780555 9.068203 8.134886 48 H 2.673132 8.066133 6.689241 8.290348 6.069888 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960495 4.799585 0.000000 39 H 3.088029 4.628117 2.393979 0.000000 40 H 4.983768 6.205711 5.989698 4.955669 0.000000 41 H 4.457547 6.227711 4.728972 2.502537 4.297242 42 H 6.207383 6.992197 4.582403 5.347820 4.209595 43 H 6.843345 5.656728 6.599123 8.271678 9.361404 44 H 7.147116 8.296640 3.769575 4.604011 6.602406 45 H 7.950038 6.661791 7.479957 9.249007 11.194628 46 H 5.529032 4.944581 4.338265 5.922164 9.465319 47 H 9.687231 8.461197 8.854951 10.690891 13.299168 48 H 7.836161 7.198838 6.441501 8.002416 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129757 0.000000 43 H 10.430328 7.506852 0.000000 44 H 5.508111 4.168238 9.338736 0.000000 45 H 11.601072 9.305253 2.268876 10.390885 0.000000 46 H 8.400486 8.012723 4.772829 7.647711 4.294946 47 H 13.148243 11.264204 4.704688 11.662978 2.461864 48 H 10.447031 10.245230 6.322077 9.321096 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617847 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9874346735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000551 -0.000003162 -0.000002012 2 9 0.000000388 -0.000002427 -0.000000386 3 9 -0.000000325 0.000001242 0.000000186 4 8 -0.000000189 0.000001450 0.000000570 5 7 -0.000000093 -0.000001154 0.000003067 6 7 0.000000220 -0.000000203 -0.000001405 7 7 -0.000000151 0.000000196 0.000004010 8 7 -0.000000177 -0.000001275 0.000005063 9 7 -0.000000458 0.000002720 -0.000000565 10 6 -0.000000095 -0.000000019 0.000000319 11 6 0.000000171 -0.000000398 -0.000001626 12 6 0.000000139 -0.000001326 0.000001386 13 6 -0.000000239 0.000000285 0.000000148 14 6 -0.000000006 0.000000986 -0.000002757 15 6 0.000000250 -0.000001092 -0.000001559 16 6 0.000000213 -0.000000874 -0.000000119 17 6 -0.000000207 0.000001932 0.000000593 18 6 0.000000284 -0.000001157 -0.000001504 19 6 0.000000099 -0.000000609 -0.000000133 20 6 -0.000000474 0.000002245 0.000000402 21 6 0.000000318 -0.000002070 0.000003571 22 6 0.000000566 -0.000002703 -0.000001803 23 6 -0.000000027 0.000000970 0.000000415 24 6 0.000000098 -0.000000310 -0.000001355 25 6 -0.000000430 0.000000149 0.000005054 26 6 0.000000334 -0.000001114 -0.000001724 27 6 -0.000000156 0.000001378 -0.000000865 28 6 0.000000085 -0.000000396 -0.000001503 29 6 -0.000000335 0.000002117 -0.000000560 30 6 -0.000000143 0.000001274 -0.000000940 31 6 -0.000000189 0.000002133 -0.000000805 32 1 0.000000351 -0.000001431 -0.000001986 33 1 0.000000093 -0.000001421 0.000001587 34 1 0.000000358 -0.000002580 0.000000899 35 1 -0.000000157 0.000002010 -0.000002415 36 1 -0.000000056 0.000001487 -0.000002790 37 1 0.000000145 0.000000653 -0.000004063 38 1 -0.000000354 0.000001567 0.000001806 39 1 -0.000000500 0.000002924 0.000000666 40 1 0.000000298 -0.000001621 -0.000000246 41 1 -0.000000591 0.000003485 0.000000660 42 1 0.000000239 -0.000003127 0.000003216 43 1 0.000000714 -0.000003726 -0.000001911 44 1 -0.000000564 0.000001067 0.000006043 45 1 0.000000510 -0.000002434 -0.000002098 46 1 -0.000000245 0.000001977 -0.000000562 47 1 0.000000273 -0.000001018 -0.000001737 48 1 -0.000000533 0.000003399 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000063 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 75 100 DE= 1.36D-12 DEPred=-1.40D-11 R=-9.74D-02 Trust test=-9.74D-02 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00197 0.00311 0.00459 0.00541 Eigenvalues --- 0.00628 0.00945 0.01282 0.01496 0.01519 Eigenvalues --- 0.01645 0.01834 0.01949 0.02096 0.02107 Eigenvalues --- 0.02148 0.02154 0.02186 0.02190 0.02202 Eigenvalues --- 0.02202 0.02210 0.02215 0.02238 0.02263 Eigenvalues --- 0.02273 0.02277 0.02284 0.02318 0.02496 Eigenvalues --- 0.02514 0.02656 0.02771 0.02957 0.04108 Eigenvalues --- 0.04889 0.05191 0.05325 0.05640 0.05690 Eigenvalues --- 0.05723 0.05850 0.06769 0.06968 0.07101 Eigenvalues --- 0.07813 0.08414 0.08689 0.09242 0.12322 Eigenvalues --- 0.14431 0.14928 0.15414 0.15943 0.15990 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16024 0.16064 0.16099 0.16346 0.17270 Eigenvalues --- 0.17568 0.19524 0.20567 0.21146 0.22025 Eigenvalues --- 0.22483 0.22757 0.23289 0.23890 0.24076 Eigenvalues --- 0.24335 0.24515 0.24903 0.24974 0.25214 Eigenvalues --- 0.25282 0.25879 0.25975 0.27187 0.27891 Eigenvalues --- 0.28324 0.29234 0.29714 0.31043 0.31771 Eigenvalues --- 0.32628 0.33936 0.34099 0.34204 0.34569 Eigenvalues --- 0.34574 0.34645 0.34770 0.35102 0.35207 Eigenvalues --- 0.35471 0.35527 0.35553 0.35597 0.35674 Eigenvalues --- 0.35699 0.35735 0.35989 0.36113 0.36452 Eigenvalues --- 0.37230 0.40404 0.40751 0.42242 0.42573 Eigenvalues --- 0.42984 0.43494 0.44358 0.45989 0.46247 Eigenvalues --- 0.46787 0.46927 0.47331 0.47512 0.47673 Eigenvalues --- 0.48093 0.49754 0.50099 0.50490 0.52731 Eigenvalues --- 0.52953 0.53368 0.55059 0.56590 0.60614 Eigenvalues --- 0.63855 0.66808 1.30496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.96478716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38632 0.61368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 -0.00000 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3.13853 D97 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 -0.00000 0.00000 0.00000 -3.13327 D102 0.02160 -0.00000 0.00000 0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12404 -0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.110232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755230 -1.554423 2.612609 2 9 0 -3.554103 -0.918757 1.742603 3 9 0 -6.940549 -0.985262 -1.485646 4 8 0 -0.784115 0.303311 -1.225330 5 7 0 -2.199462 2.004262 0.782253 6 7 0 1.568148 -1.038745 0.239111 7 7 0 -1.991286 2.741561 -0.328067 8 7 0 -3.824340 3.467290 0.764450 9 7 0 8.693693 0.786808 -1.728491 10 6 0 -1.506139 -0.181089 -0.119026 11 6 0 -0.868132 -1.540067 0.288620 12 6 0 -1.384155 0.833172 1.043653 13 6 0 -2.976525 -0.397998 -0.489642 14 6 0 -0.782423 -2.491872 -0.907166 15 6 0 0.497500 -1.352363 0.898669 16 6 0 -3.934370 -0.761366 0.455049 17 6 0 -3.421659 -0.240900 -1.802850 18 6 0 2.667396 -0.934178 1.067754 19 6 0 -5.270293 -0.964679 0.156689 20 6 0 -4.753945 -0.436086 -2.156027 21 6 0 -3.301354 2.439520 1.411889 22 6 0 2.413729 -1.176042 2.390425 23 6 0 -5.653382 -0.794665 -1.165170 24 6 0 3.971995 -0.574267 0.481010 25 6 0 -2.989391 3.607826 -0.293996 26 6 0 5.156431 -0.667232 1.223932 27 6 0 4.031447 -0.129868 -0.846053 28 6 0 6.373258 -0.316029 0.661488 29 6 0 5.243958 0.222332 -1.419642 30 6 0 6.418298 0.131042 -0.664588 31 6 0 7.678714 0.494295 -1.254002 32 1 0 -1.521197 -1.971816 1.054334 33 1 0 -0.339198 1.142120 1.125808 34 1 0 -1.713609 0.407233 1.991254 35 1 0 -0.121852 -2.073013 -1.666970 36 1 0 -1.771674 -2.649988 -1.342645 37 1 0 -0.383978 -3.456954 -0.587194 38 1 0 -1.023638 1.239226 -1.344001 39 1 0 -2.696366 0.033135 -2.559919 40 1 0 -5.980226 -1.242332 0.925494 41 1 0 -5.096639 -0.315131 -3.176439 42 1 0 -3.668922 1.986814 2.322329 43 1 0 3.092677 -1.145381 3.229619 44 1 0 -3.111383 4.364567 -1.055488 45 1 0 5.134126 -1.027991 2.246489 46 1 0 3.114007 -0.062569 -1.418704 47 1 0 7.287986 -0.391118 1.238492 48 1 0 5.287309 0.568488 -2.446191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441996 0.000000 3 F 8.737542 4.679105 0.000000 4 O 4.533270 4.239683 6.295225 0.000000 5 N 4.974398 3.361750 6.046365 2.987781 0.000000 6 N 2.561299 5.339695 8.681911 3.078773 4.873375 7 N 5.886119 4.486423 6.302729 2.864857 1.348984 8 N 7.043135 4.501912 5.882083 4.817983 2.186549 9 N 9.345893 12.843907 15.736223 9.503462 11.244859 10 C 3.802850 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116815 6.350597 2.386870 3.818165 12 C 3.569201 2.875145 6.370052 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827083 14 C 3.953733 4.144657 6.366084 2.813233 5.007730 15 C 1.744948 4.161217 7.819482 2.982476 4.307446 16 C 5.222677 1.351728 3.585183 3.725765 3.281108 17 C 6.218361 3.612100 3.610717 2.754330 3.635557 18 C 2.535283 6.258012 9.941583 4.324644 5.692297 19 C 6.533473 2.337207 2.342529 4.862466 4.316937 20 C 7.371673 4.107543 2.352072 4.143966 4.595016 21 C 5.818005 3.383974 5.776555 4.225496 1.341662 22 C 1.715563 6.008401 10.127331 5.048602 5.829415 23 C 7.477911 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638877 11.095957 5.128579 6.695255 25 C 7.008520 4.995656 6.174798 4.080496 2.086557 26 C 4.699586 8.729587 12.400801 6.498532 7.838438 27 C 4.972454 8.053823 11.023859 4.849859 6.784550 28 C 6.074762 10.004229 13.502426 7.427762 8.881996 29 C 6.290038 9.418479 12.244380 6.031747 7.964177 30 C 6.756563 10.312392 13.430527 7.226261 8.936894 31 C 8.190394 11.711214 14.695767 8.465031 10.198269 32 H 2.790082 2.390681 6.065819 3.303992 4.042680 33 H 3.267980 3.868238 7.411024 2.535627 2.078918 34 H 3.213929 2.281993 6.430301 3.349802 2.061125 35 H 4.399205 4.973715 6.907294 2.506103 5.190311 36 H 4.819704 3.961435 5.432221 3.116249 5.134222 37 H 3.893091 4.681890 7.064354 3.834960 5.915762 38 H 5.159806 4.537319 6.322835 0.973340 2.547312 39 H 6.417858 4.489265 4.494917 2.347515 3.911824 40 H 6.950548 2.580396 2.608045 5.832207 4.985486 41 H 8.324259 5.190448 2.589954 4.773590 5.426275 42 H 5.674305 2.965064 5.834162 4.872595 2.128720 43 H 2.451872 6.814856 11.087154 6.080691 6.626959 44 H 7.964928 5.994900 6.593043 4.683890 3.127289 45 H 4.425597 8.703514 12.638371 6.989383 8.069700 46 H 4.903156 7.429038 10.097026 3.920027 6.111379 47 H 6.776310 10.866620 14.499142 8.468262 9.795798 48 H 7.116035 9.895881 12.363547 6.198629 8.278649 6 7 8 9 10 6 N 0.000000 7 N 5.223216 0.000000 8 N 7.046933 2.253966 0.000000 9 N 7.614295 10.952216 13.042274 0.000000 10 C 3.211710 2.970008 4.411944 10.371295 0.000000 11 C 2.487817 4.469241 5.834313 10.045476 1.555652 12 C 3.587124 2.427380 3.601533 10.452270 1.547717 13 C 4.647117 3.294485 4.151143 11.795444 1.531810 14 C 2.991775 5.402363 6.896316 10.060870 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534197 16 C 5.513735 4.081586 4.241387 12.908628 2.561756 17 C 5.450168 3.621605 4.528118 12.159090 2.551089 18 C 1.380554 6.096122 7.849048 6.862728 4.403860 19 C 6.839339 4.972231 4.701329 14.199103 3.854723 20 C 6.787396 4.590333 4.962831 13.509893 3.842218 21 C 6.098015 2.198853 1.322498 12.508981 3.526201 22 C 2.315602 6.491685 7.944673 7.762487 4.759479 23 C 7.360848 5.159126 5.023254 14.444963 4.320940 24 C 2.460231 6.870957 8.786203 5.387843 5.524906 25 C 6.530390 1.322040 1.355434 12.104147 4.072655 26 C 3.739474 8.069599 9.897456 4.831486 6.813935 27 C 2.841035 6.692289 8.789008 4.832756 5.585343 28 C 4.877479 8.960674 10.877275 3.508941 7.919110 29 C 4.225323 7.738657 9.875932 3.509230 6.886084 30 C 5.070406 8.811876 10.866662 2.596025 7.949324 31 C 6.474458 9.970780 12.051270 1.157967 9.279322 32 H 3.328553 4.934363 5.913744 10.940663 2.140959 33 H 3.029913 2.720545 4.205141 9.479788 2.159223 34 H 3.991339 3.302339 3.914611 11.058595 2.200557 35 H 2.749356 5.335501 7.093320 9.268020 2.809228 36 H 4.031436 5.490573 6.787811 11.021994 2.768252 37 H 3.215791 6.408757 7.849088 10.085444 3.494241 38 H 3.796413 2.055596 4.153766 9.735452 1.936663 39 H 5.212445 3.579646 4.910924 11.445206 2.724057 40 H 7.582251 5.775332 5.182115 15.049417 4.715371 41 H 7.523894 5.205746 5.608570 13.909855 4.717778 42 H 6.396930 3.226252 2.154750 13.064586 3.916331 43 H 3.358377 7.322031 8.671731 7.725775 5.769956 44 H 7.264282 2.101882 2.150719 12.353668 4.910881 45 H 4.092173 8.462232 10.132034 5.635999 7.099720 46 H 2.467985 5.925931 8.084969 5.652460 4.800933 47 H 5.842493 9.918300 11.772672 3.488053 8.900764 48 H 4.860679 7.885851 10.086299 3.488010 7.220006 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061490 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167948 3.064735 1.393537 3.845133 4.493056 17 C 3.547193 3.661643 1.395470 3.582553 4.888083 18 C 3.670710 4.420314 5.879356 4.269423 2.216284 19 C 4.441565 4.372761 2.449539 4.858507 5.828231 20 C 4.721718 4.817100 2.436700 4.643155 6.143973 21 C 4.797856 2.528162 3.431158 6.003471 5.391945 22 C 3.914168 4.502739 6.160762 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164622 6.511821 24 C 4.939293 5.566489 7.018203 5.311190 3.584967 25 C 5.598213 3.473441 4.010619 6.515597 6.179347 26 C 6.158896 6.712896 8.315876 6.568172 4.720258 27 C 5.223219 5.816114 7.022151 5.362476 4.126419 28 C 7.353573 7.851380 9.420736 7.641907 5.971162 29 C 6.586490 7.097382 8.296147 6.629239 5.512085 30 C 7.536130 8.018063 9.411333 7.667392 6.300802 31 C 8.920027 9.355728 10.719820 8.979328 7.721008 32 H 1.095088 2.808354 2.641732 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187521 2.640852 34 H 2.721354 1.089914 2.897965 4.203898 3.029674 35 H 2.159930 4.169748 3.512967 1.090458 2.735952 36 H 2.170102 4.239928 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722883 38 H 3.227089 2.448621 2.687787 3.764320 3.749635 39 H 3.732503 3.917612 2.133168 3.573574 4.907363 40 H 5.160210 5.044358 3.426038 5.651296 6.478717 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941587 2.861129 3.751523 6.230581 5.525937 43 H 4.949066 5.360517 7.157283 5.826014 3.494440 44 H 6.457825 4.456508 4.797957 7.242708 7.037475 45 H 6.334238 6.884674 8.582889 6.862510 4.839436 46 H 4.577705 5.205671 6.170110 4.620103 3.725572 47 H 8.291236 8.760301 10.408971 8.610953 6.866598 48 H 7.057949 7.533757 8.547112 6.969652 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400284 4.187323 6.864856 4.128053 4.807199 22 C 6.649511 7.246364 1.368322 8.004901 8.520171 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745532 1.475054 9.256214 9.116747 25 C 4.532537 4.156463 7.381288 5.129661 4.788949 26 C 9.123744 9.106414 2.508176 10.485421 10.473447 27 C 8.096043 7.515090 2.483991 9.392805 8.887796 28 C 10.319309 10.100445 3.778965 11.672526 11.479000 29 C 9.419333 8.686446 3.763419 10.697817 10.046583 30 C 10.451206 9.912554 4.266728 11.768528 11.285611 31 C 11.805137 11.138223 5.704769 13.107076 12.500010 32 H 2.765454 3.843348 4.315227 3.984446 4.807863 33 H 4.122917 4.471168 3.654311 5.449174 5.722864 34 H 2.942334 4.211025 4.673911 4.230576 5.211024 35 H 4.556169 3.776748 4.068853 5.573203 4.937104 36 H 3.387602 2.956001 5.334733 4.162764 3.802221 37 H 4.577963 4.587845 4.291169 5.535420 5.539268 38 H 3.963750 2.855139 4.915687 5.014314 4.169082 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333120 4.694779 7.089081 3.995709 5.206092 43 H 7.564727 8.281328 2.213398 8.911499 9.543467 44 H 5.406868 4.676019 8.122755 5.876319 5.191866 45 H 9.247593 9.498322 2.735503 10.612408 10.840039 46 H 7.326588 6.549374 2.672384 8.578587 7.911247 47 H 11.255760 11.134128 4.655525 12.617830 12.511310 48 H 9.758333 8.770126 4.633547 10.981282 10.095550 21 22 23 24 25 21 C 0.000000 22 C 6.833154 0.000000 23 C 4.757439 8.824171 0.000000 24 C 7.927866 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218976 8.157906 0.000000 26 C 9.012289 3.023576 11.071409 1.401236 9.323874 27 C 8.091356 3.766469 9.712863 1.400757 7.972910 28 C 10.087332 4.405306 12.173983 2.421843 10.196508 29 C 9.271237 4.947955 10.947651 2.421763 8.973109 30 C 10.203551 5.203667 12.117465 2.791818 10.036432 31 C 11.465285 6.617548 13.394554 4.229876 11.154557 32 H 4.770398 4.231080 4.835994 5.697105 5.925031 33 H 3.246453 3.814674 6.102481 4.684883 3.888326 34 H 2.643254 4.438583 5.189353 5.964082 4.134463 35 H 6.320725 4.867873 5.699457 4.860004 6.509975 36 H 5.985856 5.798787 4.305970 6.373702 6.460861 37 H 6.875742 4.679310 5.931986 5.331552 7.535599 38 H 3.771422 5.620938 5.059963 5.619232 3.252224 39 H 4.683157 7.216723 3.372613 7.354130 4.242485 40 H 4.579190 8.521086 2.162894 9.984518 5.827202 41 H 5.644812 9.388119 2.141289 9.781830 5.304578 42 H 1.081180 6.856160 4.882351 8.266390 3.151920 43 H 7.552436 1.079887 9.794423 2.941807 8.485305 44 H 3.135258 8.549826 5.752518 8.770812 1.080467 45 H 9.158467 2.728223 11.316545 2.161789 9.692079 46 H 7.445103 4.029848 8.801554 2.146367 7.210287 47 H 10.962513 5.069658 13.168882 3.406335 11.133937 48 H 9.599514 5.890136 11.099456 3.406530 9.075973 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151106 8.075790 7.530084 8.391202 33 H 5.786650 4.960719 6.884683 6.204591 7.063394 34 H 6.995763 6.429966 8.227321 7.750880 8.559070 35 H 6.180113 4.658284 7.120054 5.841378 6.973965 36 H 7.649659 6.346167 8.706540 7.581243 8.675801 37 H 6.462109 5.534662 7.555452 6.775232 7.690946 38 H 6.958599 5.260823 7.820158 6.350004 7.554606 39 H 8.744968 6.944594 9.631068 8.024012 9.310154 40 H 11.155489 10.227882 12.390977 11.559724 12.575290 41 H 11.163005 9.422684 12.094967 10.502530 11.794161 42 H 9.281017 8.591546 10.435845 9.826249 10.682582 43 H 2.917275 4.303913 4.247981 5.302290 5.277676 44 H 9.943415 8.441791 10.715148 9.332869 10.435054 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388687 3.331490 0.000000 34 H 9.937555 2.564120 1.782712 0.000000 35 H 8.222556 3.061683 4.264262 4.697650 0.000000 36 H 9.960131 2.503631 4.746086 4.523810 1.777639 37 H 9.003555 2.488678 4.907939 4.832003 1.774801 38 H 8.734640 4.038609 2.564731 3.506023 3.447964 39 H 10.467109 4.296938 4.513388 4.671074 3.444030 40 H 13.940327 4.520143 6.127556 4.696906 6.459989 41 H 12.944518 5.781681 6.577701 6.218661 5.487910 42 H 11.991104 4.678812 3.637613 2.535337 6.706594 43 H 6.619905 5.167465 4.629951 5.200437 5.930454 44 H 11.464929 6.865114 4.777785 5.186223 7.124160 45 H 4.587562 6.826812 5.993545 7.001178 6.635702 46 H 4.601496 5.589835 4.455383 5.929115 3.817631 47 H 2.673790 8.951772 7.780581 9.068226 8.134874 48 H 2.673132 8.066137 6.689231 8.290342 6.069904 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960498 4.799586 0.000000 39 H 3.088035 4.628121 2.393978 0.000000 40 H 4.983760 6.205705 5.989700 4.955669 0.000000 41 H 4.457549 6.227713 4.728973 2.502538 4.297242 42 H 6.207376 6.992195 4.582400 5.347809 4.209591 43 H 6.843344 5.656727 6.599121 8.271679 9.361408 44 H 7.147116 8.296640 3.769573 4.604004 6.602414 45 H 7.950022 6.661764 7.479970 9.249009 11.194633 46 H 5.529051 4.944609 4.338243 5.922159 9.465315 47 H 9.687219 8.461176 8.854963 10.690893 13.299172 48 H 7.836175 7.198857 6.441487 8.002412 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129745 0.000000 43 H 10.430330 7.506866 0.000000 44 H 5.508107 4.168238 9.338738 0.000000 45 H 11.601072 9.305292 2.268885 10.390917 0.000000 46 H 8.400484 8.012704 4.772824 7.647676 4.294946 47 H 13.148244 11.264239 4.704691 11.663008 2.461865 48 H 10.447029 10.245218 6.322071 9.321067 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872352390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3555. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2229 2204. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000610 -0.000003162 -0.000001904 2 9 0.000000400 -0.000002430 -0.000000314 3 9 -0.000000225 0.000001264 0.000000226 4 8 -0.000000238 0.000001413 0.000000644 5 7 0.000000007 -0.000001149 0.000003009 6 7 0.000000072 -0.000000203 -0.000001425 7 7 -0.000000314 0.000000294 0.000003833 8 7 -0.000000114 -0.000001273 0.000005123 9 7 -0.000000474 0.000002726 -0.000000551 10 6 -0.000000030 0.000000016 0.000000149 11 6 0.000000181 -0.000000440 -0.000001612 12 6 0.000000173 -0.000001447 0.000001394 13 6 -0.000000073 0.000000347 0.000000209 14 6 0.000000012 0.000001041 -0.000002765 15 6 0.000000331 -0.000001060 -0.000001707 16 6 0.000000182 -0.000000866 -0.000000086 17 6 -0.000000336 0.000001920 0.000000467 18 6 0.000000291 -0.000001125 -0.000001548 19 6 0.000000053 -0.000000620 -0.000000087 20 6 -0.000000370 0.000002257 0.000000474 21 6 0.000000023 -0.000001967 0.000003705 22 6 0.000000528 -0.000002755 -0.000001788 23 6 -0.000000151 0.000000972 0.000000248 24 6 0.000000159 -0.000000305 -0.000001334 25 6 -0.000000266 0.000000069 0.000005042 26 6 0.000000230 -0.000001104 -0.000001700 27 6 -0.000000180 0.000001291 -0.000000792 28 6 0.000000097 -0.000000374 -0.000001338 29 6 -0.000000438 0.000002088 -0.000000708 30 6 -0.000000262 0.000001239 -0.000000885 31 6 0.000000073 0.000002203 -0.000000920 32 1 0.000000334 -0.000001430 -0.000001995 33 1 0.000000125 -0.000001421 0.000001576 34 1 0.000000337 -0.000002590 0.000000948 35 1 -0.000000165 0.000002006 -0.000002407 36 1 -0.000000058 0.000001480 -0.000002791 37 1 0.000000150 0.000000663 -0.000004051 38 1 -0.000000363 0.000001538 0.000001822 39 1 -0.000000502 0.000002903 0.000000668 40 1 0.000000273 -0.000001611 -0.000000256 41 1 -0.000000583 0.000003474 0.000000702 42 1 0.000000289 -0.000003150 0.000003240 43 1 0.000000703 -0.000003735 -0.000001885 44 1 -0.000000550 0.000001040 0.000006054 45 1 0.000000508 -0.000002350 -0.000002123 46 1 -0.000000255 0.000001920 -0.000000574 47 1 0.000000295 -0.000000948 -0.000001742 48 1 -0.000000492 0.000003351 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000048 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 75 101 DE= 1.55D-11 DEPred=-2.11D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 0 Eigenvalues --- 0.00175 0.00235 0.00335 0.00462 0.00573 Eigenvalues --- 0.00648 0.00944 0.01301 0.01496 0.01519 Eigenvalues --- 0.01645 0.01833 0.01938 0.02092 0.02107 Eigenvalues --- 0.02148 0.02152 0.02180 0.02189 0.02201 Eigenvalues --- 0.02202 0.02208 0.02213 0.02237 0.02264 Eigenvalues --- 0.02273 0.02277 0.02284 0.02319 0.02498 Eigenvalues --- 0.02514 0.02660 0.02775 0.02940 0.04106 Eigenvalues --- 0.04885 0.05188 0.05328 0.05638 0.05694 Eigenvalues --- 0.05723 0.05847 0.06897 0.07056 0.07254 Eigenvalues --- 0.07776 0.08413 0.08572 0.09221 0.12381 Eigenvalues --- 0.13509 0.14820 0.15490 0.15944 0.15989 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16015 Eigenvalues --- 0.16026 0.16063 0.16096 0.16347 0.17162 Eigenvalues --- 0.17517 0.19135 0.20444 0.20981 0.22025 Eigenvalues --- 0.22470 0.22758 0.23325 0.23923 0.24078 Eigenvalues --- 0.24339 0.24599 0.24904 0.24978 0.25235 Eigenvalues --- 0.25283 0.25872 0.25987 0.27188 0.27800 Eigenvalues --- 0.28215 0.29238 0.29712 0.31031 0.31702 Eigenvalues --- 0.32569 0.33973 0.34077 0.34216 0.34567 Eigenvalues --- 0.34573 0.34649 0.34783 0.35085 0.35211 Eigenvalues --- 0.35470 0.35521 0.35539 0.35599 0.35667 Eigenvalues --- 0.35706 0.35740 0.35992 0.36110 0.36456 Eigenvalues --- 0.37284 0.40219 0.40616 0.42214 0.42508 Eigenvalues --- 0.42944 0.43434 0.44354 0.45979 0.46286 Eigenvalues --- 0.46791 0.46996 0.47336 0.47536 0.47673 Eigenvalues --- 0.48056 0.49701 0.50125 0.50675 0.52730 Eigenvalues --- 0.52952 0.53515 0.55072 0.56607 0.60570 Eigenvalues --- 0.63876 0.66952 1.30501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.34408883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75134234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53538 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13258 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.639314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554381 2.612615 2 9 0 -3.554119 -0.918788 1.742586 3 9 0 -6.940529 -0.985257 -1.485701 4 8 0 -0.784105 0.303349 -1.225296 5 7 0 -2.199490 2.004255 0.782300 6 7 0 1.568156 -1.038745 0.239110 7 7 0 -1.991304 2.741579 -0.328002 8 7 0 -3.824393 3.467256 0.764491 9 7 0 8.693708 0.786732 -1.728534 10 6 0 -1.506139 -0.181074 -0.119009 11 6 0 -0.868125 -1.540055 0.288621 12 6 0 -1.384175 0.833168 1.043689 13 6 0 -2.976520 -0.397987 -0.489644 14 6 0 -0.782412 -2.491845 -0.907177 15 6 0 0.497506 -1.352348 0.898669 16 6 0 -3.934373 -0.761378 0.455030 17 6 0 -3.421640 -0.240870 -1.802854 18 6 0 2.667403 -0.934164 1.067753 19 6 0 -5.270292 -0.964693 0.156653 20 6 0 -4.753921 -0.436058 -2.156048 21 6 0 -3.301404 2.439483 1.411920 22 6 0 2.413731 -1.176004 2.390428 23 6 0 -5.653368 -0.794659 -1.165207 24 6 0 3.972003 -0.574269 0.481002 25 6 0 -2.989423 3.607827 -0.293936 26 6 0 5.156429 -0.667141 1.223952 27 6 0 4.031468 -0.129980 -0.846097 28 6 0 6.373257 -0.315957 0.661499 29 6 0 5.243979 0.222200 -1.419696 30 6 0 6.418309 0.131002 -0.664614 31 6 0 7.678727 0.494236 -1.254038 32 1 0 -1.521188 -1.971817 1.054330 33 1 0 -0.339222 1.142125 1.125859 34 1 0 -1.713635 0.407211 1.991280 35 1 0 -0.121856 -2.072966 -1.666983 36 1 0 -1.771665 -2.649973 -1.342648 37 1 0 -0.383947 -3.456923 -0.587220 38 1 0 -1.023635 1.239263 -1.343955 39 1 0 -2.696343 0.033183 -2.559911 40 1 0 -5.980231 -1.242364 0.925446 41 1 0 -5.096605 -0.315087 -3.176462 42 1 0 -3.668984 1.986751 2.322342 43 1 0 3.092677 -1.145336 3.229623 44 1 0 -3.111411 4.364583 -1.055414 45 1 0 5.134116 -1.027810 2.246542 46 1 0 3.114036 -0.062752 -1.418769 47 1 0 7.287976 -0.390973 1.238526 48 1 0 5.287340 0.568268 -2.446274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533241 4.239683 6.295226 0.000000 5 N 4.974366 3.361747 6.046359 2.987781 0.000000 6 N 2.561299 5.339712 8.681910 3.078771 4.873403 7 N 5.886081 4.486425 6.302730 2.864862 1.348984 8 N 7.043108 4.501900 5.882053 4.817978 2.186550 9 N 9.345896 12.843937 15.736209 9.503465 11.244928 10 C 3.802833 2.864258 5.661021 1.407078 2.463484 11 C 2.834862 3.116817 6.350599 2.386868 3.818165 12 C 3.569170 2.875145 6.370051 2.406052 1.450692 13 C 4.988710 2.363833 4.129212 2.416554 2.827080 14 C 3.953748 4.144648 6.366074 2.813238 5.007729 15 C 1.744950 4.161230 7.819485 2.982463 4.307449 16 C 5.222683 1.351729 3.585183 3.725764 3.281104 17 C 6.218355 3.612100 3.610717 2.754330 3.635554 18 C 2.535284 6.258033 9.941585 4.324630 5.692314 19 C 6.533484 2.337208 2.342529 4.862466 4.316932 20 C 7.371673 4.107542 2.352072 4.143966 4.595012 21 C 5.817982 3.383960 5.776529 4.225491 1.341663 22 C 1.715563 6.008418 10.127336 5.048574 5.829403 23 C 7.477918 3.588525 1.340086 4.991888 4.853449 24 C 3.981458 7.638901 11.095954 5.128571 6.695290 25 C 7.008485 4.995652 6.174785 4.080494 2.086557 26 C 4.699586 8.729602 12.400799 6.498508 7.838428 27 C 4.972457 8.053858 11.023852 4.849878 6.784650 28 C 6.074764 10.004247 13.502420 7.427744 8.882003 29 C 6.290041 9.418514 12.244369 6.031765 7.964280 30 C 6.756566 10.312419 13.430517 7.226260 8.936951 31 C 8.190398 11.711243 14.695755 8.465034 10.198333 32 H 2.790088 2.390685 6.065832 3.303992 4.042677 33 H 3.267937 3.868239 7.411023 2.535626 2.078918 34 H 3.213907 2.281995 6.430302 3.349802 2.061125 35 H 4.399224 4.973703 6.907263 2.506100 5.190307 36 H 4.819713 3.961416 5.432210 3.116272 5.134226 37 H 3.893115 4.681893 7.064359 3.834959 5.915763 38 H 5.159773 4.537319 6.322834 0.973340 2.547314 39 H 6.417846 4.489266 4.494916 2.347518 3.911824 40 H 6.950565 2.580395 2.608046 5.832207 4.985481 41 H 8.324257 5.190448 2.589954 4.773590 5.426271 42 H 5.674289 2.965040 5.834126 4.872587 2.128720 43 H 2.451870 6.814873 11.087160 6.080660 6.626941 44 H 7.964891 5.994897 6.593033 4.683891 3.127290 45 H 4.425598 8.703522 12.638375 6.989348 8.069647 46 H 4.903158 7.429081 10.097018 3.920072 6.111528 47 H 6.776311 10.866632 14.499137 8.468235 9.795779 48 H 7.116038 9.895922 12.363532 6.198663 8.278791 6 7 8 9 10 6 N 0.000000 7 N 5.223238 0.000000 8 N 7.046961 2.253966 0.000000 9 N 7.614294 10.952278 13.042363 0.000000 10 C 3.211719 2.970011 4.411937 10.371311 0.000000 11 C 2.487816 4.469244 5.834307 10.045472 1.555652 12 C 3.587152 2.427380 3.601533 10.452325 1.547717 13 C 4.647120 3.294488 4.151126 11.795449 1.531810 14 C 2.991762 5.402369 6.896304 10.060842 2.546498 15 C 1.296016 4.945618 6.474983 8.868798 2.534196 16 C 5.513744 4.081588 4.241369 12.908641 2.561755 17 C 5.450164 3.621609 4.528098 12.159077 2.551089 18 C 1.380555 6.096128 7.849069 6.862729 4.403863 19 C 6.839345 4.972233 4.701305 14.199109 3.854723 20 C 6.787391 4.590336 4.962805 13.509874 3.842217 21 C 6.098046 2.198852 1.322498 12.509067 3.526193 22 C 2.315601 6.491660 7.944667 7.762492 4.759469 23 C 7.360848 5.159128 5.023226 14.444954 4.320940 24 C 2.460230 6.870980 8.786244 5.387844 5.524913 25 C 6.530412 1.322039 1.355434 12.104222 4.072653 26 C 3.739479 8.069574 9.897450 4.831486 6.813928 27 C 2.841027 6.692388 8.789121 4.832756 5.585370 28 C 4.877483 8.960665 10.877287 3.508941 7.919108 29 C 4.225316 7.738759 9.876054 3.509231 6.886111 30 C 5.070405 8.811924 10.866732 2.596025 7.949337 31 C 6.474457 9.970837 12.051352 1.157966 9.279337 32 H 3.328551 4.934364 5.913736 10.940659 2.140960 33 H 3.029952 2.720541 4.205145 9.479857 2.159224 34 H 3.991371 3.302339 3.914613 11.058654 2.200557 35 H 2.749353 5.335500 7.093301 9.268000 2.809221 36 H 4.031429 5.490590 6.787800 11.021972 2.768259 37 H 3.215760 6.408761 7.849080 10.085386 3.494242 38 H 3.796419 2.055602 4.153763 9.735473 1.936663 39 H 5.212437 3.579652 4.910907 11.445186 2.724059 40 H 7.582260 5.775333 5.182091 15.049429 4.715371 41 H 7.523885 5.205749 5.608543 13.909825 4.717777 42 H 6.396961 3.226251 2.154751 13.064677 3.916319 43 H 3.358377 7.321998 8.671721 7.725785 5.769943 44 H 7.264302 2.101882 2.150719 12.353741 4.910880 45 H 4.092185 8.462162 10.131978 5.635998 7.099703 46 H 2.467968 5.926090 8.085133 5.652461 4.800978 47 H 5.842498 9.918263 11.772654 3.488053 8.900754 48 H 4.860669 7.886001 10.086467 3.488011 7.220044 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061483 0.000000 15 C 1.507429 2.887600 3.860968 2.489522 0.000000 16 C 3.167949 3.064735 1.393537 3.845124 4.493062 17 C 3.547194 3.661642 1.395470 3.582548 4.888079 18 C 3.670710 4.420331 5.879357 4.269419 2.216285 19 C 4.441568 4.372761 2.449540 4.858496 5.828238 20 C 4.721719 4.817098 2.436700 4.643148 6.143971 21 C 4.797850 2.528163 3.431141 6.003459 5.391951 22 C 3.914167 4.502729 6.160757 4.777129 2.434822 23 C 5.056459 5.074943 2.789130 5.164613 6.511824 24 C 4.939291 5.566520 7.018205 5.311177 3.584967 25 C 5.598211 3.473441 4.010613 6.515593 6.179346 26 C 6.158902 6.712892 8.315871 6.568187 4.720263 27 C 5.223209 5.816196 7.022163 5.362423 4.126412 28 C 7.353576 7.851390 9.420732 7.641913 5.971165 29 C 6.586480 7.097463 8.296158 6.629186 5.512080 30 C 7.536127 8.018110 9.411336 7.667369 6.300801 31 C 8.920023 9.355780 10.719825 8.979302 7.721007 32 H 1.095089 2.808349 2.641739 2.159567 2.117333 33 H 2.859160 1.092765 3.455016 4.187528 2.640857 34 H 2.721356 1.089914 2.897966 4.203897 3.029685 35 H 2.159931 4.169749 3.512946 1.090458 2.735959 36 H 2.170102 4.239932 2.692718 1.092365 3.443322 37 H 2.162385 4.697361 4.010991 1.092027 2.722877 38 H 3.227088 2.448622 2.687786 3.764323 3.749625 39 H 3.732505 3.917613 2.133170 3.573573 4.907356 40 H 5.160212 5.044357 3.426038 5.651286 6.478726 41 H 5.602445 5.736749 3.423540 5.338557 6.998334 42 H 4.941578 2.861129 3.751499 6.230562 5.525945 43 H 4.949065 5.360503 7.157278 5.826020 3.494440 44 H 6.457825 4.456508 4.797954 7.242707 7.037473 45 H 6.334252 6.884637 8.582879 6.862554 4.839446 46 H 4.577686 5.205792 6.170131 4.620013 3.725561 47 H 8.291243 8.760291 10.408962 8.610974 6.866603 48 H 7.057934 7.533866 8.547130 6.969577 6.149791 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632400 6.767384 0.000000 19 C 1.383852 2.789462 7.989871 0.000000 20 C 2.755943 1.392055 8.106606 2.427896 0.000000 21 C 3.400264 4.187304 6.864882 4.128029 4.807176 22 C 6.649519 7.246354 1.368321 8.004911 8.520164 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908632 7.745523 1.475054 9.256222 9.116737 25 C 4.532530 4.156454 7.381298 5.129652 4.788937 26 C 9.123749 9.106400 2.508176 10.485426 10.473435 27 C 8.096061 7.515085 2.483990 9.392816 8.887785 28 C 10.319315 10.100430 3.778965 11.672530 11.478985 29 C 9.419351 8.686438 3.763419 10.697826 10.046568 30 C 10.451218 9.912541 4.266728 11.768534 11.285595 31 C 11.805150 11.138210 5.704771 13.107082 12.499992 32 H 2.765462 3.843357 4.315229 3.984457 4.807873 33 H 4.122917 4.471167 3.654333 5.449173 5.722862 34 H 2.942336 4.211026 4.673937 4.230577 5.211024 35 H 4.556149 3.776721 4.068859 5.573178 4.937073 36 H 3.387587 2.956008 5.334731 4.162747 3.802222 37 H 4.577966 4.587847 4.291152 5.535424 5.539271 38 H 3.963749 2.855138 4.915678 5.014314 4.169080 39 H 3.354686 1.083650 6.547173 3.873072 2.148702 40 H 2.153642 3.872079 8.654295 1.082662 3.413147 41 H 3.838970 2.167444 8.869974 3.400266 1.083194 42 H 3.333091 4.694754 7.089114 3.995675 5.206061 43 H 7.564735 8.281317 2.213398 8.911510 9.543460 44 H 5.406864 4.676013 8.122761 5.876313 5.191858 45 H 9.247594 9.498308 2.735505 10.612414 10.840030 46 H 7.326613 6.549374 2.672383 8.578601 7.911238 47 H 11.255762 11.134110 4.655526 12.617833 12.511293 48 H 9.758356 8.770121 4.633547 10.981293 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833154 0.000000 23 C 4.757414 8.824174 0.000000 24 C 7.927911 2.536967 9.767617 0.000000 25 C 2.091006 7.699670 5.218965 8.157935 0.000000 26 C 9.012291 3.023574 11.071406 1.401236 9.323853 27 C 8.091464 3.766474 9.712861 1.400757 7.973016 28 C 10.087351 4.405307 12.173977 2.421843 10.196505 29 C 9.271352 4.947961 10.947645 2.421764 8.973222 30 C 10.203622 5.203671 12.117459 2.791819 10.036490 31 C 11.465365 6.617553 13.394547 4.229878 11.154625 32 H 4.770388 4.231083 4.836006 5.697104 5.925028 33 H 3.246459 3.814657 6.102480 4.684924 3.888325 34 H 2.643256 4.438585 5.189354 5.964120 4.134464 35 H 6.320710 4.867887 5.699428 4.860002 6.509963 36 H 5.985842 5.798791 4.305960 6.373694 6.460866 37 H 6.875734 4.679314 5.931991 5.331519 7.535596 38 H 3.771420 5.620909 5.059962 5.619232 3.252223 39 H 4.683142 7.216706 3.372613 7.354114 4.242478 40 H 4.579167 8.521102 2.162894 9.984531 5.827193 41 H 5.644789 9.388109 2.141290 9.781814 5.304566 42 H 1.081180 6.856171 4.882317 8.266441 3.151921 43 H 7.552433 1.079887 9.794427 2.941811 8.485279 44 H 3.135258 8.549802 5.752510 8.770837 1.080467 45 H 9.158424 2.728216 11.316545 2.161790 9.692009 46 H 7.445257 4.029855 8.801553 2.146366 7.210451 47 H 10.962505 5.069657 13.168875 3.406335 11.133902 48 H 9.599668 5.890144 11.099450 3.406530 9.076138 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805991 6.151095 8.075795 7.530073 8.391199 33 H 5.786643 4.960826 6.884694 6.204696 7.063454 34 H 6.995770 6.430046 8.227340 7.750960 8.559122 35 H 6.180140 4.658234 7.120071 5.841329 6.973949 36 H 7.649676 6.346123 8.706549 7.581199 8.675783 37 H 6.462119 5.534569 7.555447 6.775139 7.690895 38 H 6.958571 5.260870 7.820139 6.350051 7.554619 39 H 8.744947 6.944582 9.631045 8.023997 9.310134 40 H 11.155500 10.227897 12.390988 11.559738 12.575302 41 H 11.162987 9.422663 12.094944 10.502504 11.794135 42 H 9.281030 8.591654 10.435874 9.826363 10.682658 43 H 2.917269 4.303925 4.247981 5.302304 5.277684 44 H 9.943386 8.441897 10.715137 9.332983 10.435108 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150659 3.408713 1.084208 2.155134 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388753 3.331485 0.000000 34 H 9.937611 2.564114 1.782712 0.000000 35 H 8.222538 3.061684 4.264274 4.697652 0.000000 36 H 9.960111 2.503625 4.746096 4.523805 1.777639 37 H 9.003500 2.488684 4.907941 4.832004 1.774800 38 H 8.734658 4.038609 2.564730 3.506024 3.447959 39 H 10.467089 4.296947 4.513389 4.671076 3.444005 40 H 13.940339 4.520152 6.127556 4.696908 6.459966 41 H 12.944490 5.781692 6.577699 6.218662 5.487877 42 H 11.991190 4.678796 3.637620 2.535338 6.706574 43 H 6.619915 5.167467 4.629927 5.200435 5.930470 44 H 11.464995 6.865113 4.777784 5.186224 7.124149 45 H 4.587562 6.826829 5.993495 7.001153 6.635757 46 H 4.601497 5.589816 4.455541 5.929224 3.817534 47 H 2.673790 8.951781 7.780568 9.068227 8.134906 48 H 2.673133 8.066122 6.689368 8.290445 6.069828 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960519 4.799585 0.000000 39 H 3.088055 4.628123 2.393978 0.000000 40 H 4.983738 6.205710 5.989700 4.955669 0.000000 41 H 4.457555 6.227717 4.728971 2.502536 4.297242 42 H 6.207349 6.992182 4.582395 5.347790 4.209556 43 H 6.843348 5.656734 6.599088 8.271660 9.361427 44 H 7.147126 8.296639 3.769573 4.604000 6.602408 45 H 7.950063 6.661818 7.479919 9.248988 11.194644 46 H 5.528976 4.944466 4.338336 5.922154 9.465332 47 H 9.687241 8.461194 8.854929 10.690868 13.299181 48 H 7.836110 7.198732 6.441564 8.002401 11.899792 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430320 7.506876 0.000000 44 H 5.508098 4.168238 9.338707 0.000000 45 H 11.601060 9.305262 2.268863 10.390839 0.000000 46 H 8.400463 8.012848 4.772839 7.647843 4.294946 47 H 13.148221 11.264245 4.704686 11.662963 2.461863 48 H 10.447000 10.245366 6.322088 9.321240 4.959180 46 47 48 46 H 0.000000 47 H 4.958903 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617843 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872137820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3458 2659. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000344 -0.000003122 -0.000002398 2 9 0.000000364 -0.000002419 -0.000000460 3 9 -0.000000288 0.000001225 0.000000245 4 8 -0.000000377 0.000001536 0.000000383 5 7 -0.000000270 -0.000000980 0.000002843 6 7 0.000000593 -0.000000169 -0.000001466 7 7 0.000000291 -0.000000117 0.000003593 8 7 -0.000000174 -0.000001119 0.000004787 9 7 -0.000000261 0.000002804 -0.000000656 10 6 0.000000289 -0.000000228 0.000000541 11 6 -0.000000031 -0.000000305 -0.000001576 12 6 -0.000000094 -0.000001082 0.000001402 13 6 -0.000000285 0.000000373 -0.000000413 14 6 -0.000000006 0.000000730 -0.000002982 15 6 0.000000188 -0.000001244 -0.000000948 16 6 -0.000000034 -0.000001008 0.000000332 17 6 -0.000000194 0.000001939 0.000000583 18 6 -0.000000299 -0.000001031 -0.000001809 19 6 0.000000278 -0.000000594 0.000000007 20 6 -0.000000676 0.000002180 0.000000555 21 6 0.000000554 -0.000002356 0.000003876 22 6 0.000000921 -0.000002846 -0.000001461 23 6 0.000000055 0.000001066 -0.000000016 24 6 0.000000211 -0.000000334 -0.000001357 25 6 -0.000000839 0.000000234 0.000005696 26 6 0.000000601 -0.000001041 -0.000001647 27 6 -0.000000248 0.000001369 -0.000001146 28 6 -0.000000036 -0.000000504 -0.000001335 29 6 -0.000000066 0.000002091 -0.000000312 30 6 0.000000171 0.000001442 -0.000001355 31 6 -0.000000861 0.000001935 -0.000000503 32 1 0.000000452 -0.000001392 -0.000002033 33 1 0.000000067 -0.000001422 0.000001572 34 1 0.000000362 -0.000002588 0.000000884 35 1 -0.000000157 0.000002055 -0.000002318 36 1 -0.000000055 0.000001541 -0.000002773 37 1 0.000000097 0.000000718 -0.000004014 38 1 -0.000000315 0.000001595 0.000001848 39 1 -0.000000391 0.000002921 0.000000764 40 1 0.000000284 -0.000001627 -0.000000216 41 1 -0.000000598 0.000003480 0.000000672 42 1 0.000000179 -0.000002991 0.000003228 43 1 0.000000749 -0.000003716 -0.000001944 44 1 -0.000000476 0.000000991 0.000005987 45 1 0.000000493 -0.000002403 -0.000002157 46 1 -0.000000193 0.000002017 -0.000000500 47 1 0.000000265 -0.000001031 -0.000001767 48 1 -0.000000583 0.000003425 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005987 RMS 0.000001667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000115 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 75 77 102 DE= 4.73D-11 DEPred=-3.64D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00216 0.00308 0.00456 0.00543 Eigenvalues --- 0.00621 0.00941 0.01273 0.01498 0.01520 Eigenvalues --- 0.01644 0.01833 0.01950 0.02092 0.02108 Eigenvalues --- 0.02148 0.02156 0.02187 0.02189 0.02202 Eigenvalues --- 0.02203 0.02210 0.02214 0.02237 0.02264 Eigenvalues --- 0.02273 0.02278 0.02286 0.02318 0.02496 Eigenvalues --- 0.02515 0.02662 0.02780 0.03012 0.04114 Eigenvalues --- 0.04892 0.05172 0.05323 0.05642 0.05690 Eigenvalues --- 0.05724 0.05842 0.06752 0.06995 0.07165 Eigenvalues --- 0.07858 0.08415 0.08716 0.09250 0.12315 Eigenvalues --- 0.14660 0.14976 0.15450 0.15942 0.15989 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16029 0.16067 0.16095 0.16342 0.17257 Eigenvalues --- 0.17546 0.19640 0.20622 0.21190 0.22040 Eigenvalues --- 0.22485 0.22751 0.23300 0.23878 0.24068 Eigenvalues --- 0.24344 0.24542 0.24905 0.24976 0.25227 Eigenvalues --- 0.25276 0.25884 0.25965 0.27181 0.27846 Eigenvalues --- 0.28403 0.29243 0.29736 0.31061 0.31895 Eigenvalues --- 0.32669 0.33957 0.34093 0.34255 0.34568 Eigenvalues --- 0.34580 0.34623 0.34776 0.35145 0.35267 Eigenvalues --- 0.35470 0.35519 0.35550 0.35600 0.35662 Eigenvalues --- 0.35708 0.35738 0.35996 0.36112 0.36483 Eigenvalues --- 0.37229 0.40500 0.40896 0.42326 0.42623 Eigenvalues --- 0.42989 0.43528 0.44344 0.45957 0.46288 Eigenvalues --- 0.46792 0.46950 0.47291 0.47527 0.47671 Eigenvalues --- 0.48074 0.49786 0.50125 0.50514 0.52731 Eigenvalues --- 0.52936 0.53407 0.55017 0.56604 0.60661 Eigenvalues --- 0.63725 0.67031 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.78194356D-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: 0.45468 0.54532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53538 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.450886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554400 2.612612 2 9 0 -3.554111 -0.918777 1.742594 3 9 0 -6.940538 -0.985267 -1.485674 4 8 0 -0.784111 0.303332 -1.225313 5 7 0 -2.199479 2.004260 0.782275 6 7 0 1.568153 -1.038742 0.239111 7 7 0 -1.991297 2.741571 -0.328036 8 7 0 -3.824369 3.467276 0.764469 9 7 0 8.693703 0.786764 -1.728514 10 6 0 -1.506140 -0.181080 -0.119017 11 6 0 -0.868128 -1.540059 0.288622 12 6 0 -1.384168 0.833172 1.043671 13 6 0 -2.976523 -0.397993 -0.489643 14 6 0 -0.782417 -2.491857 -0.907169 15 6 0 0.497504 -1.352353 0.898670 16 6 0 -3.934371 -0.761376 0.455039 17 6 0 -3.421650 -0.240883 -1.802851 18 6 0 2.667400 -0.934169 1.067754 19 6 0 -5.270292 -0.964692 0.156670 20 6 0 -4.753933 -0.436072 -2.156038 21 6 0 -3.301382 2.439504 1.411903 22 6 0 2.413732 -1.176022 2.390427 23 6 0 -5.653375 -0.794666 -1.165189 24 6 0 3.972000 -0.574267 0.481006 25 6 0 -2.989409 3.607828 -0.293968 26 6 0 5.156432 -0.667192 1.223940 27 6 0 4.031459 -0.129919 -0.846074 28 6 0 6.373260 -0.316000 0.661491 29 6 0 5.243970 0.222269 -1.419668 30 6 0 6.418305 0.131019 -0.664601 31 6 0 7.678722 0.494261 -1.254021 32 1 0 -1.521191 -1.971814 1.054334 33 1 0 -0.339213 1.142125 1.125836 34 1 0 -1.713626 0.407224 1.991267 35 1 0 -0.121851 -2.072990 -1.666973 36 1 0 -1.771669 -2.649978 -1.342646 37 1 0 -0.383964 -3.456937 -0.587204 38 1 0 -1.023638 1.239247 -1.343977 39 1 0 -2.696356 0.033164 -2.559914 40 1 0 -5.980227 -1.242358 0.925469 41 1 0 -5.096623 -0.315108 -3.176450 42 1 0 -3.668956 1.986786 2.322334 43 1 0 3.092679 -1.145359 3.229621 44 1 0 -3.111398 4.364576 -1.055453 45 1 0 5.134123 -1.027909 2.246513 46 1 0 3.114022 -0.062651 -1.418734 47 1 0 7.287984 -0.391057 1.238506 48 1 0 5.287326 0.568385 -2.446231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974386 3.361753 6.046363 2.987781 0.000000 6 N 2.561299 5.339703 8.681910 3.078773 4.873391 7 N 5.886103 4.486429 6.302732 2.864859 1.348984 8 N 7.043125 4.501914 5.882073 4.817981 2.186549 9 N 9.345894 12.843924 15.736218 9.503467 11.244900 10 C 3.802842 2.864258 5.661021 1.407079 2.463485 11 C 2.834861 3.116813 6.350597 2.386869 3.818165 12 C 3.569189 2.875147 6.370051 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827082 14 C 3.953739 4.144648 6.366077 2.813236 5.007730 15 C 1.744948 4.161223 7.819483 2.982471 4.307449 16 C 5.222680 1.351728 3.585183 3.725765 3.281109 17 C 6.218359 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258023 9.941584 4.324638 5.692309 19 C 6.533479 2.337207 2.342529 4.862466 4.316937 20 C 7.371675 4.107543 2.352072 4.143966 4.595013 21 C 5.817997 3.383974 5.776545 4.225493 1.341662 22 C 1.715563 6.008411 10.127335 5.048590 5.829413 23 C 7.477916 3.588525 1.340086 4.991887 4.853452 24 C 3.981458 7.638890 11.095957 5.128577 6.695276 25 C 7.008505 4.995661 6.174796 4.080495 2.086557 26 C 4.699586 8.729596 12.400801 6.498523 7.838440 27 C 4.972456 8.053841 11.023857 4.849870 6.784602 28 C 6.074763 10.004240 13.502424 7.427756 8.882007 29 C 6.290040 9.418498 12.244376 6.031758 7.964231 30 C 6.756564 10.312407 13.430523 7.226264 8.936928 31 C 8.190396 11.711230 14.695763 8.465036 10.198307 32 H 2.790084 2.390679 6.065825 3.303992 4.042679 33 H 3.267960 3.868239 7.411024 2.535628 2.078918 34 H 3.213923 2.281995 6.430300 3.349802 2.061125 35 H 4.399212 4.973707 6.907279 2.506104 5.190311 36 H 4.819708 3.961421 5.432213 3.116259 5.134222 37 H 3.893101 4.681885 7.064352 3.834961 5.915763 38 H 5.159791 4.537321 6.322836 0.973340 2.547312 39 H 6.417853 4.489265 4.494917 2.347515 3.911820 40 H 6.950557 2.580395 2.608046 5.832207 4.985488 41 H 8.324260 5.190448 2.589954 4.773590 5.426271 42 H 5.674302 2.965061 5.834147 4.872591 2.128720 43 H 2.451871 6.814867 11.087159 6.080678 6.626955 44 H 7.964912 5.994905 6.593044 4.683890 3.127289 45 H 4.425597 8.703519 12.638373 6.989368 8.069682 46 H 4.903158 7.429060 10.097024 3.920051 6.111453 47 H 6.776310 10.866628 14.499141 8.468252 9.795797 48 H 7.116037 9.895903 12.363541 6.198648 8.278722 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614295 10.952253 13.042324 0.000000 10 C 3.211715 2.970009 4.411942 10.371306 0.000000 11 C 2.487817 4.469243 5.834311 10.045474 1.555652 12 C 3.587140 2.427380 3.601532 10.452304 1.547717 13 C 4.647120 3.294488 4.151137 11.795449 1.531810 14 C 2.991769 5.402366 6.896311 10.060855 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534197 16 C 5.513740 4.081591 4.241384 12.908637 2.561756 17 C 5.450167 3.621605 4.528107 12.159086 2.551089 18 C 1.380554 6.096127 7.849062 6.862729 4.403863 19 C 6.839342 4.972236 4.701324 14.199108 3.854723 20 C 6.787394 4.590334 4.962819 13.509886 3.842218 21 C 6.098032 2.198853 1.322498 12.509030 3.526198 22 C 2.315601 6.491676 7.944675 7.762489 4.759476 23 C 7.360848 5.159129 5.023245 14.444961 4.320940 24 C 2.460230 6.870972 8.786228 5.387843 5.524911 25 C 6.530402 1.322039 1.355434 12.104190 4.072655 26 C 3.739476 8.069592 9.897460 4.831486 6.813934 27 C 2.841032 6.692340 8.789066 4.832756 5.585358 28 C 4.877481 8.960677 10.877289 3.508941 7.919112 29 C 4.225320 7.738710 9.875996 3.509230 6.886099 30 C 5.070406 8.811905 10.866702 2.596025 7.949333 31 C 6.474458 9.970814 12.051317 1.157967 9.279333 32 H 3.328552 4.934363 5.913741 10.940661 2.140959 33 H 3.029935 2.720543 4.205142 9.479829 2.159224 34 H 3.991358 3.302339 3.914612 11.058631 2.200557 35 H 2.749353 5.335502 7.093313 9.268008 2.809226 36 H 4.031432 5.490580 6.787805 11.021982 2.768254 37 H 3.215777 6.408759 7.849085 10.085416 3.494241 38 H 3.796416 2.055597 4.153763 9.735467 1.936663 39 H 5.212442 3.579645 4.910912 11.445199 2.724058 40 H 7.582255 5.775338 5.182112 15.049425 4.715371 41 H 7.523891 5.205746 5.608555 13.909843 4.717778 42 H 6.396948 3.226252 2.154750 13.064638 3.916326 43 H 3.358377 7.322019 8.671732 7.725779 5.769952 44 H 7.264292 2.101882 2.150719 12.353710 4.910882 45 H 4.092178 8.462204 10.132015 5.635999 7.099714 46 H 2.467978 5.926008 8.085050 5.652460 4.800957 47 H 5.842495 9.918290 11.772673 3.488053 8.900762 48 H 4.860675 7.885927 10.086384 3.488010 7.220027 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845126 4.493059 17 C 3.547195 3.661641 1.395470 3.582552 4.888082 18 C 3.670710 4.420326 5.879358 4.269421 2.216285 19 C 4.441565 4.372761 2.449539 4.858498 5.828234 20 C 4.721719 4.817098 2.436700 4.643153 6.143973 21 C 4.797854 2.528162 3.431151 6.003466 5.391949 22 C 3.914168 4.502739 6.160761 4.777125 2.434822 23 C 5.056457 5.074943 2.789130 5.164616 6.511823 24 C 4.939292 5.566509 7.018206 5.311183 3.584967 25 C 5.598212 3.473441 4.010618 6.515596 6.179348 26 C 6.158899 6.712900 8.315876 6.568177 4.720260 27 C 5.223215 5.816158 7.022159 5.362451 4.126416 28 C 7.353574 7.851391 9.420737 7.641908 5.971163 29 C 6.586486 7.097426 8.296154 6.629214 5.512084 30 C 7.536129 8.018092 9.411337 7.667380 6.300801 31 C 8.920026 9.355760 10.719825 8.979315 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721355 1.089914 2.897964 4.203897 3.029682 35 H 2.159931 4.169750 3.512958 1.090458 2.735954 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687787 3.764323 3.749630 39 H 3.732506 3.917611 2.133169 3.573577 4.907361 40 H 5.160209 5.044359 3.426038 5.651287 6.478721 41 H 5.602446 5.736749 3.423540 5.338562 6.998338 42 H 4.941584 2.861129 3.751513 6.230573 5.525944 43 H 4.949066 5.360515 7.157283 5.826016 3.494440 44 H 6.457826 4.456508 4.797958 7.242708 7.037475 45 H 6.334244 6.884662 8.582886 6.862529 4.839440 46 H 4.577698 5.205733 6.170122 4.620062 3.725568 47 H 8.291239 8.760303 10.408970 8.610961 6.866600 48 H 7.057943 7.533814 8.547123 6.969617 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767389 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400279 4.187313 6.864872 4.128046 4.807187 22 C 6.649516 7.246361 1.368322 8.004908 8.520170 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532539 4.156458 7.381295 5.129663 4.788944 26 C 9.123748 9.106409 2.508176 10.485425 10.473443 27 C 8.096053 7.515089 2.483991 9.392811 8.887792 28 C 10.319314 10.100440 3.778965 11.672529 11.478995 29 C 9.419344 8.686444 3.763420 10.697823 10.046578 30 C 10.451214 9.912550 4.266728 11.768533 11.285605 31 C 11.805145 11.138219 5.704770 13.107081 12.500004 32 H 2.765457 3.843354 4.315227 3.984451 4.807870 33 H 4.122917 4.471167 3.654326 5.449174 5.722863 34 H 2.942334 4.211024 4.673929 4.230575 5.211022 35 H 4.556158 3.776738 4.068854 5.573189 4.937091 36 H 3.387591 2.956005 5.334731 4.162751 3.802221 37 H 4.577960 4.587847 4.291161 5.535417 5.539269 38 H 3.963751 2.855138 4.915684 5.014315 4.169082 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333111 4.694766 7.089102 3.995697 5.206076 43 H 7.564733 8.281325 2.213398 8.911507 9.543466 44 H 5.406872 4.676016 8.122760 5.876323 5.191863 45 H 9.247595 9.498316 2.735503 10.612412 10.840036 46 H 7.326602 6.549376 2.672384 8.578595 7.911244 47 H 11.255763 11.134121 4.655525 12.617833 12.511304 48 H 9.758346 8.770126 4.633548 10.981289 10.095545 21 22 23 24 25 21 C 0.000000 22 C 6.833159 0.000000 23 C 4.757429 8.824174 0.000000 24 C 7.927892 2.536967 9.767619 0.000000 25 C 2.091005 7.699684 5.218975 8.157924 0.000000 26 C 9.012297 3.023574 11.071409 1.401236 9.323870 27 C 8.091412 3.766472 9.712864 1.400757 7.972964 28 C 10.087349 4.405306 12.173981 2.421843 10.196514 29 C 9.271298 4.947958 10.947650 2.421763 8.973168 30 C 10.203592 5.203668 12.117464 2.791819 10.036466 31 C 11.465331 6.617550 13.394552 4.229877 11.154597 32 H 4.770394 4.231081 4.836000 5.697104 5.925030 33 H 3.246455 3.814670 6.102480 4.684909 3.888325 34 H 2.643254 4.438590 5.189352 5.964106 4.134463 35 H 6.320720 4.867877 5.699443 4.860001 6.509971 36 H 5.985849 5.798789 4.305962 6.373697 6.460863 37 H 6.875738 4.679311 5.931985 5.331537 7.535598 38 H 3.771420 5.620926 5.059963 5.619234 3.252223 39 H 4.683146 7.216716 3.372613 7.354124 4.242478 40 H 4.579185 8.521095 2.162894 9.984525 5.827205 41 H 5.644799 9.388116 2.141289 9.781824 5.304572 42 H 1.081180 6.856171 4.882336 8.266420 3.151920 43 H 7.552440 1.079887 9.794427 2.941808 8.485297 44 H 3.135258 8.549818 5.752519 8.770828 1.080467 45 H 9.158453 2.728219 11.316546 2.161790 9.692052 46 H 7.445179 4.029852 8.801555 2.146366 7.210367 47 H 10.962518 5.069657 13.168880 3.406335 11.133928 48 H 9.599593 5.890140 11.099455 3.406530 9.076056 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805987 6.151101 8.075791 7.530079 8.391201 33 H 5.786654 4.960776 6.884696 6.204648 7.063431 34 H 6.995774 6.430010 8.227338 7.750924 8.559103 35 H 6.180123 4.658260 7.120058 5.841354 6.973955 36 H 7.649665 6.346146 8.706542 7.581221 8.675791 37 H 6.462113 5.534620 7.555448 6.775190 7.690922 38 H 6.958589 5.260848 7.820153 6.350030 7.554617 39 H 8.744959 6.944590 9.631059 8.024007 9.310146 40 H 11.155495 10.227890 12.390984 11.559732 12.575297 41 H 11.162998 9.422676 12.094958 10.502519 11.794150 42 H 9.281031 8.591603 10.435867 9.826309 10.682626 43 H 2.917272 4.303918 4.247980 5.302296 5.277679 44 H 9.943406 8.441844 10.715150 9.332928 10.435086 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388727 3.331486 0.000000 34 H 9.937590 2.564117 1.782712 0.000000 35 H 8.222546 3.061683 4.264269 4.697652 0.000000 36 H 9.960120 2.503629 4.746090 4.523806 1.777639 37 H 9.003528 2.488680 4.907941 4.832003 1.774801 38 H 8.734653 4.038609 2.564731 3.506023 3.447964 39 H 10.467101 4.296944 4.513387 4.671073 3.444023 40 H 13.940335 4.520145 6.127556 4.696906 6.459975 41 H 12.944507 5.781688 6.577700 6.218660 5.487898 42 H 11.991153 4.678806 3.637616 2.535338 6.706587 43 H 6.619909 5.167466 4.629944 5.200443 5.930459 44 H 11.464967 6.865115 4.777784 5.186223 7.124157 45 H 4.587562 6.826819 5.993528 7.001173 6.635724 46 H 4.601497 5.589827 4.455463 5.929172 3.817586 47 H 2.673791 8.951775 7.780583 9.068235 8.134885 48 H 2.673132 8.066131 6.689303 8.290397 6.069868 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799587 0.000000 39 H 3.088047 4.628125 2.393976 0.000000 40 H 4.983744 6.205700 5.989702 4.955669 0.000000 41 H 4.457553 6.227716 4.728973 2.502537 4.297242 42 H 6.207363 6.992189 4.582397 5.347797 4.209581 43 H 6.843346 5.656730 6.599107 8.271671 9.361419 44 H 7.147120 8.296640 3.769572 4.603998 6.602419 45 H 7.950039 6.661787 7.479948 9.249000 11.194638 46 H 5.529016 4.944545 4.338289 5.922158 9.465324 47 H 9.687227 8.461183 8.854951 10.690883 13.299178 48 H 7.836144 7.198800 6.441527 8.002409 11.899785 41 42 43 44 45 41 H 0.000000 42 H 6.129729 0.000000 43 H 10.430327 7.506878 0.000000 44 H 5.508102 4.168238 9.338727 0.000000 45 H 11.601067 9.305286 2.268874 10.390885 0.000000 46 H 8.400475 8.012776 4.772831 7.647756 4.294946 47 H 13.148235 11.264251 4.704688 11.662995 2.461864 48 H 10.447017 10.245294 6.322079 9.321153 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868149771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3355 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000687 -0.000003120 -0.000001915 2 9 0.000000388 -0.000002418 -0.000000359 3 9 -0.000000263 0.000001259 0.000000206 4 8 -0.000000276 0.000001431 0.000000633 5 7 -0.000000175 -0.000001101 0.000003046 6 7 0.000000296 -0.000000196 -0.000001607 7 7 -0.000000163 0.000000148 0.000003992 8 7 -0.000000215 -0.000001290 0.000005088 9 7 -0.000000389 0.000002739 -0.000000597 10 6 -0.000000112 -0.000000020 0.000000216 11 6 0.000000041 -0.000000388 -0.000001678 12 6 0.000000080 -0.000001340 0.000001378 13 6 -0.000000170 0.000000298 0.000000216 14 6 0.000000005 0.000001029 -0.000002811 15 6 0.000000116 -0.000001131 -0.000001515 16 6 0.000000229 -0.000000826 -0.000000249 17 6 -0.000000180 0.000001920 0.000000670 18 6 0.000000326 -0.000001109 -0.000001415 19 6 0.000000180 -0.000000621 -0.000000007 20 6 -0.000000394 0.000002263 0.000000416 21 6 0.000000314 -0.000002143 0.000003682 22 6 0.000000526 -0.000002762 -0.000001807 23 6 -0.000000194 0.000000937 0.000000328 24 6 0.000000137 -0.000000302 -0.000001368 25 6 -0.000000381 0.000000209 0.000005034 26 6 0.000000190 -0.000001138 -0.000001709 27 6 -0.000000187 0.000001290 -0.000000724 28 6 0.000000161 -0.000000369 -0.000001400 29 6 -0.000000344 0.000002116 -0.000000676 30 6 -0.000000150 0.000001277 -0.000000950 31 6 -0.000000194 0.000002131 -0.000000790 32 1 0.000000386 -0.000001434 -0.000002009 33 1 0.000000134 -0.000001429 0.000001583 34 1 0.000000371 -0.000002565 0.000000891 35 1 -0.000000165 0.000002003 -0.000002392 36 1 -0.000000032 0.000001492 -0.000002777 37 1 0.000000158 0.000000653 -0.000004031 38 1 -0.000000315 0.000001534 0.000001806 39 1 -0.000000510 0.000002908 0.000000650 40 1 0.000000263 -0.000001614 -0.000000282 41 1 -0.000000610 0.000003481 0.000000663 42 1 0.000000277 -0.000003114 0.000003188 43 1 0.000000663 -0.000003728 -0.000001931 44 1 -0.000000533 0.000001052 0.000006015 45 1 0.000000512 -0.000002357 -0.000002136 46 1 -0.000000266 0.000001949 -0.000000574 47 1 0.000000278 -0.000000968 -0.000001767 48 1 -0.000000499 0.000003366 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006015 RMS 0.000001652 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 0.000000043 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 75 103 DE= -1.46D-11 DEPred=-4.45D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 1 Eigenvalues --- 0.00165 0.00209 0.00349 0.00460 0.00558 Eigenvalues --- 0.00610 0.00944 0.01270 0.01490 0.01518 Eigenvalues --- 0.01641 0.01833 0.01950 0.02092 0.02106 Eigenvalues --- 0.02148 0.02154 0.02185 0.02189 0.02201 Eigenvalues --- 0.02202 0.02208 0.02212 0.02238 0.02265 Eigenvalues --- 0.02273 0.02276 0.02284 0.02319 0.02497 Eigenvalues --- 0.02516 0.02663 0.02781 0.02995 0.04116 Eigenvalues --- 0.04886 0.05180 0.05332 0.05641 0.05702 Eigenvalues --- 0.05724 0.05846 0.06853 0.07019 0.07167 Eigenvalues --- 0.07830 0.08427 0.08638 0.09229 0.12346 Eigenvalues --- 0.14228 0.14843 0.15452 0.15943 0.15987 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16029 0.16065 0.16093 0.16329 0.17218 Eigenvalues --- 0.17542 0.19342 0.20398 0.21099 0.22042 Eigenvalues --- 0.22469 0.22751 0.23307 0.23891 0.24059 Eigenvalues --- 0.24345 0.24555 0.24903 0.24970 0.25201 Eigenvalues --- 0.25279 0.25869 0.25978 0.27158 0.27868 Eigenvalues --- 0.28261 0.29246 0.29734 0.31068 0.31859 Eigenvalues --- 0.32593 0.33929 0.34069 0.34231 0.34569 Eigenvalues --- 0.34574 0.34640 0.34775 0.35123 0.35239 Eigenvalues --- 0.35472 0.35531 0.35534 0.35608 0.35667 Eigenvalues --- 0.35703 0.35739 0.35992 0.36104 0.36478 Eigenvalues --- 0.37227 0.40375 0.40621 0.42227 0.42520 Eigenvalues --- 0.42976 0.43467 0.44389 0.45951 0.46273 Eigenvalues --- 0.46804 0.46955 0.47348 0.47535 0.47679 Eigenvalues --- 0.48122 0.49680 0.50165 0.50441 0.52734 Eigenvalues --- 0.52932 0.53418 0.55100 0.56603 0.60598 Eigenvalues --- 0.63764 0.67076 1.30499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.68732223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72582 0.27418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 -0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 -0.00000 0.00000 -0.00000 0.02160 D103 0.00821 -0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 -0.00000 0.00000 0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 -0.00000 0.00000 -0.00652 D108 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D109 -0.00444 -0.00000 -0.00000 0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D111 3.12404 -0.00000 0.00000 -0.00000 -0.00000 3.12404 D112 -0.01090 0.00000 0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.851136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554367 2.612621 2 9 0 -3.554117 -0.918795 1.742587 3 9 0 -6.940527 -0.985281 -1.485698 4 8 0 -0.784108 0.303351 -1.225295 5 7 0 -2.199499 2.004262 0.782290 6 7 0 1.568158 -1.038735 0.239114 7 7 0 -1.991308 2.741583 -0.328013 8 7 0 -3.824405 3.467259 0.764467 9 7 0 8.693714 0.786717 -1.728537 10 6 0 -1.506141 -0.181070 -0.119006 11 6 0 -0.868124 -1.540047 0.288630 12 6 0 -1.384183 0.833178 1.043687 13 6 0 -2.976521 -0.397990 -0.489642 14 6 0 -0.782410 -2.491843 -0.907163 15 6 0 0.497508 -1.352337 0.898677 16 6 0 -3.934372 -0.761387 0.455032 17 6 0 -3.421642 -0.240872 -1.802851 18 6 0 2.667406 -0.934157 1.067756 19 6 0 -5.270289 -0.964709 0.156655 20 6 0 -4.753923 -0.436066 -2.156046 21 6 0 -3.301417 2.439489 1.411902 22 6 0 2.413737 -1.175996 2.390431 23 6 0 -5.653367 -0.794674 -1.165205 24 6 0 3.972007 -0.574266 0.481003 25 6 0 -2.989429 3.607829 -0.293955 26 6 0 5.156439 -0.667191 1.223936 27 6 0 4.031466 -0.129929 -0.846080 28 6 0 6.373268 -0.316012 0.661483 29 6 0 5.243978 0.222247 -1.419679 30 6 0 6.418314 0.130996 -0.664614 31 6 0 7.678733 0.494225 -1.254039 32 1 0 -1.521185 -1.971806 1.054342 33 1 0 -0.339231 1.142137 1.125860 34 1 0 -1.713646 0.407224 1.991278 35 1 0 -0.121850 -2.072970 -1.666969 36 1 0 -1.771662 -2.649970 -1.342636 37 1 0 -0.383948 -3.456921 -0.587200 38 1 0 -1.023637 1.239266 -1.343956 39 1 0 -2.696346 0.033186 -2.559908 40 1 0 -5.980227 -1.242385 0.925447 41 1 0 -5.096607 -0.315095 -3.176459 42 1 0 -3.669001 1.986760 2.322324 43 1 0 3.092685 -1.145325 3.229625 44 1 0 -3.111415 4.364582 -1.055437 45 1 0 5.134130 -1.027901 2.246511 46 1 0 3.114029 -0.062661 -1.418740 47 1 0 7.287993 -0.391070 1.238496 48 1 0 5.287334 0.568354 -2.446245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533244 4.239683 6.295226 0.000000 5 N 4.974376 3.361759 6.046361 2.987780 0.000000 6 N 2.561299 5.339711 8.681910 3.078773 4.873408 7 N 5.886087 4.486438 6.302740 2.864860 1.348984 8 N 7.043119 4.501916 5.882055 4.817974 2.186549 9 N 9.345895 12.843942 15.736215 9.503474 11.244944 10 C 3.802836 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350598 2.386869 3.818165 12 C 3.569179 2.875149 6.370050 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416555 2.827081 14 C 3.953745 4.144637 6.366070 2.813240 5.007729 15 C 1.744949 4.161227 7.819485 2.982465 4.307452 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218359 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258034 9.941586 4.324634 5.692325 19 C 6.533485 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143967 4.595008 21 C 5.817993 3.383974 5.776527 4.225487 1.341662 22 C 1.715563 6.008422 10.127340 5.048580 5.829417 23 C 7.477921 3.588525 1.340086 4.991888 4.853451 24 C 3.981458 7.638903 11.095957 5.128577 6.695302 25 C 7.008493 4.995668 6.174794 4.080492 2.086557 26 C 4.699586 8.729610 12.400802 6.498522 7.838465 27 C 4.972456 8.053855 11.023855 4.849875 6.784636 28 C 6.074763 10.004255 13.502424 7.427758 8.882038 29 C 6.290040 9.418513 12.244372 6.031765 7.964270 30 C 6.756565 10.312423 13.430521 7.226269 8.936966 31 C 8.190396 11.711247 14.695760 8.465042 10.198348 32 H 2.790087 2.390675 6.065832 3.303992 4.042677 33 H 3.267943 3.868241 7.411023 2.535629 2.078918 34 H 3.213921 2.281996 6.430297 3.349802 2.061125 35 H 4.399218 4.973696 6.907264 2.506105 5.190310 36 H 4.819712 3.961404 5.432203 3.116269 5.134222 37 H 3.893111 4.681876 7.064350 3.834962 5.915762 38 H 5.159775 4.537324 6.322839 0.973340 2.547311 39 H 6.417850 4.489265 4.494917 2.347516 3.911813 40 H 6.950565 2.580395 2.608046 5.832207 4.985491 41 H 8.324261 5.190448 2.589954 4.773590 5.426265 42 H 5.674305 2.965054 5.834119 4.872584 2.128720 43 H 2.451871 6.814879 11.087165 6.080666 6.626957 44 H 7.964897 5.994914 6.593046 4.683888 3.127289 45 H 4.425597 8.703532 12.638376 6.989364 8.069701 46 H 4.903158 7.429073 10.097020 3.920058 6.111487 47 H 6.776310 10.866644 14.499141 8.468253 9.795827 48 H 7.116037 9.895918 12.363536 6.198658 8.278764 6 7 8 9 10 6 N 0.000000 7 N 5.223240 0.000000 8 N 7.046965 2.253966 0.000000 9 N 7.614294 10.952290 13.042380 0.000000 10 C 3.211721 2.970012 4.411936 10.371319 0.000000 11 C 2.487817 4.469245 5.834307 10.045473 1.555652 12 C 3.587159 2.427380 3.601532 10.452339 1.547717 13 C 4.647122 3.294493 4.151126 11.795456 1.531810 14 C 2.991763 5.402370 6.896302 10.060842 2.546498 15 C 1.296017 4.945619 6.474986 8.868799 2.534197 16 C 5.513744 4.081600 4.241378 12.908646 2.561755 17 C 5.450166 3.621608 4.528087 12.159084 2.551089 18 C 1.380554 6.096134 7.849080 6.862729 4.403867 19 C 6.839345 4.972245 4.701315 14.199114 3.854723 20 C 6.787393 4.590338 4.962797 13.509882 3.842218 21 C 6.098051 2.198852 1.322498 12.509084 3.526191 22 C 2.315601 6.491670 7.944683 7.762490 4.759475 23 C 7.360848 5.159136 5.023227 14.444960 4.320940 24 C 2.460230 6.870989 8.786257 5.387843 5.524918 25 C 6.530415 1.322039 1.355434 12.104236 4.072653 26 C 3.739476 8.069608 9.897492 4.831486 6.813940 27 C 2.841032 6.692367 8.789103 4.832756 5.585369 28 C 4.877480 8.960699 10.877329 3.508941 7.919120 29 C 4.225320 7.738744 9.876040 3.509230 6.886111 30 C 5.070406 8.811935 10.866748 2.596025 7.949344 31 C 6.474458 9.970849 12.051368 1.157967 9.279344 32 H 3.328551 4.934365 5.913737 10.940659 2.140959 33 H 3.029959 2.720539 4.205144 9.479873 2.159224 34 H 3.991379 3.302339 3.914612 11.058670 2.200557 35 H 2.749349 5.335504 7.093302 9.267997 2.809224 36 H 4.031428 5.490588 6.787793 11.021970 2.768256 37 H 3.215764 6.408762 7.849078 10.085388 3.494241 38 H 3.796419 2.055599 4.153758 9.735482 1.936663 39 H 5.212440 3.579644 4.910890 11.445193 2.724058 40 H 7.582258 5.775348 5.182107 15.049433 4.715370 41 H 7.523888 5.205748 5.608529 13.909833 4.717778 42 H 6.396969 3.226252 2.154750 13.064697 3.916318 43 H 3.358377 7.322009 8.671740 7.725780 5.769950 44 H 7.264302 2.101882 2.150719 12.353754 4.910881 45 H 4.092178 8.462213 10.132042 5.635999 7.099718 46 H 2.467978 5.926038 8.085084 5.652460 4.800968 47 H 5.842495 9.918310 11.772714 3.488054 8.900770 48 H 4.860675 7.885966 10.086432 3.488010 7.220040 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887605 3.860970 2.489523 0.000000 16 C 3.167945 3.064737 1.393537 3.845116 4.493062 17 C 3.547197 3.661639 1.395470 3.582552 4.888082 18 C 3.670710 4.420342 5.879360 4.269417 2.216285 19 C 4.441564 4.372761 2.449539 4.858488 5.828236 20 C 4.721721 4.817096 2.436700 4.643150 6.143973 21 C 4.797850 2.528162 3.431139 6.003457 5.391954 22 C 3.914168 4.502743 6.160763 4.777126 2.434822 23 C 5.056458 5.074942 2.789130 5.164609 6.511824 24 C 4.939292 5.566533 7.018210 5.311176 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158898 6.712923 8.315880 6.568170 4.720260 27 C 5.223215 5.816188 7.022164 5.362440 4.126416 28 C 7.353573 7.851418 9.420742 7.641899 5.971163 29 C 6.586486 7.097460 8.296160 6.629201 5.512083 30 C 7.536129 8.018124 9.411343 7.667369 6.300801 31 C 8.920025 9.355794 10.719831 8.979302 7.721008 32 H 1.095088 2.808347 2.641740 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187529 2.640860 34 H 2.721357 1.089914 2.897963 4.203897 3.029692 35 H 2.159931 4.169752 3.512948 1.090458 2.735956 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010987 1.092027 2.722879 38 H 3.227088 2.448620 2.687790 3.764326 3.749625 39 H 3.732509 3.917608 2.133169 3.573582 4.907360 40 H 5.160207 5.044359 3.426037 5.651275 6.478724 41 H 5.602448 5.736746 3.423540 5.338561 6.998338 42 H 4.941578 2.861129 3.751495 6.230560 5.525951 43 H 4.949067 5.360517 7.157284 5.826018 3.494440 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334243 6.884679 8.582889 6.862524 4.839440 46 H 4.577698 5.205764 6.170127 4.620051 3.725569 47 H 8.291238 8.760329 10.408975 8.610952 6.866599 48 H 7.057943 7.533850 8.547129 6.969603 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632401 6.767388 0.000000 19 C 1.383851 2.789462 7.989871 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400270 4.187294 6.864894 4.128035 4.807166 22 C 6.649523 7.246359 1.368322 8.004915 8.520170 23 C 2.362461 2.386186 8.616312 1.386713 1.385412 24 C 7.908635 7.745527 1.475054 9.256224 9.116742 25 C 4.532543 4.156450 7.381306 5.129666 4.788936 26 C 9.123756 9.106408 2.508176 10.485431 10.473441 27 C 8.096061 7.515087 2.483991 9.392815 8.887788 28 C 10.319323 10.100439 3.778965 11.672536 11.478992 29 C 9.419352 8.686442 3.763420 10.697827 10.046573 30 C 10.451223 9.912548 4.266728 11.768538 11.285602 31 C 11.805155 11.138218 5.704770 13.107086 12.499999 32 H 2.765458 3.843361 4.315227 3.984454 4.807877 33 H 4.122918 4.471166 3.654345 5.449174 5.722861 34 H 2.942333 4.211021 4.673950 4.230574 5.211019 35 H 4.556146 3.776729 4.068853 5.573175 4.937079 36 H 3.387576 2.956009 5.334729 4.162736 3.802221 37 H 4.577954 4.587850 4.291151 5.535411 5.539270 38 H 3.963754 2.855140 4.915681 5.014319 4.169084 39 H 3.354686 1.083650 6.547177 3.873072 2.148703 40 H 2.153642 3.872079 8.654294 1.082662 3.413147 41 H 3.838971 2.167445 8.869978 3.400267 1.083194 42 H 3.333093 4.694742 7.089129 3.995675 5.206049 43 H 7.564740 8.281323 2.213398 8.911515 9.543466 44 H 5.406878 4.676010 8.122767 5.876329 5.191859 45 H 9.247602 9.498315 2.735503 10.612419 10.840035 46 H 7.326608 6.549374 2.672384 8.578598 7.911239 47 H 11.255772 11.134120 4.655525 12.617840 12.511301 48 H 9.758354 8.770124 4.633548 10.981292 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757412 8.824178 0.000000 24 C 7.927924 2.536967 9.767620 0.000000 25 C 2.091005 7.699683 5.218973 8.157946 0.000000 26 C 9.012331 3.023575 11.071411 1.401236 9.323892 27 C 8.091450 3.766471 9.712863 1.400757 7.972995 28 C 10.087390 4.405306 12.173983 2.421843 10.196543 29 C 9.271342 4.947958 10.947648 2.421763 8.973206 30 C 10.203638 5.203669 12.117464 2.791819 10.036503 31 C 11.465382 6.617551 13.394552 4.229877 11.154639 32 H 4.770388 4.231082 4.836006 5.697104 5.925029 33 H 3.246458 3.814670 6.102480 4.684939 3.888324 34 H 2.643255 4.438603 5.189349 5.964135 4.134463 35 H 6.320711 4.867880 5.699428 4.859996 6.509966 36 H 5.985836 5.798789 4.305954 6.373691 6.460862 37 H 6.875732 4.679311 5.931982 5.331520 7.535597 38 H 3.771415 5.620914 5.059967 5.619237 3.252220 39 H 4.683127 7.216711 3.372613 7.354119 4.242465 40 H 4.579177 8.521104 2.162894 9.984532 5.827211 41 H 5.644777 9.388114 2.141290 9.781818 5.304561 42 H 1.081180 6.856192 4.882309 8.266458 3.151920 43 H 7.552453 1.079887 9.794432 2.941808 8.485293 44 H 3.135258 8.549813 5.752521 8.770845 1.080467 45 H 9.158483 2.728219 11.316549 2.161789 9.692068 46 H 7.445215 4.029852 8.801553 2.146367 7.210398 47 H 10.962560 5.069658 13.168882 3.406335 11.133957 48 H 9.599640 5.890140 11.099452 3.406530 9.076099 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151101 8.075790 7.530078 8.391199 33 H 5.786680 4.960815 6.884728 6.204691 7.063471 34 H 6.995802 6.430042 8.227369 7.750960 8.559138 35 H 6.180119 4.658250 7.120053 5.841343 6.973946 36 H 7.649659 6.346138 8.706534 7.581212 8.675782 37 H 6.462097 5.534598 7.555428 6.775164 7.690898 38 H 6.958590 5.260859 7.820158 6.350044 7.554628 39 H 8.744954 6.944585 9.631054 8.024002 9.310141 40 H 11.155504 10.227896 12.390992 11.559738 12.575305 41 H 11.162993 9.422668 12.094951 10.502510 11.794142 42 H 9.281072 8.591644 10.435915 9.826357 10.682677 43 H 2.917272 4.303918 4.247981 5.302296 5.277679 44 H 9.943424 8.441872 10.715175 9.332963 10.435120 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388769 3.331482 0.000000 34 H 9.937627 2.564113 1.782712 0.000000 35 H 8.222535 3.061683 4.264278 4.697654 0.000000 36 H 9.960109 2.503627 4.746094 4.523802 1.777639 37 H 9.003502 2.488681 4.907944 4.832004 1.774800 38 H 8.734667 4.038609 2.564730 3.506023 3.447965 39 H 10.467096 4.296952 4.513386 4.671070 3.444018 40 H 13.940343 4.520147 6.127557 4.696905 6.459960 41 H 12.944498 5.781697 6.577698 6.218656 5.487887 42 H 11.991209 4.678797 3.637621 2.535338 6.706575 43 H 6.619909 5.167467 4.629941 5.200454 5.930463 44 H 11.465007 6.865115 4.777783 5.186223 7.124152 45 H 4.587562 6.826817 5.993546 7.001197 6.635723 46 H 4.601497 5.589827 4.455505 5.929204 3.817574 47 H 2.673791 8.951773 7.780613 9.068266 8.134880 48 H 2.673132 8.066130 6.689349 8.290434 6.069854 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960517 4.799588 0.000000 39 H 3.088061 4.628132 2.393976 0.000000 40 H 4.983725 6.205692 5.989705 4.955669 0.000000 41 H 4.457557 6.227719 4.728974 2.502537 4.297242 42 H 6.207342 6.992179 4.582391 5.347775 4.209562 43 H 6.843347 5.656731 6.599092 8.271665 9.361431 44 H 7.147123 8.296639 3.769571 4.603988 6.602429 45 H 7.950034 6.661775 7.479946 9.248995 11.194648 46 H 5.529008 4.944522 4.338304 5.922153 9.465329 47 H 9.687219 8.461163 8.854955 10.690878 13.299187 48 H 7.836133 7.198772 6.441546 8.002404 11.899791 41 42 43 44 45 41 H 0.000000 42 H 6.129700 0.000000 43 H 10.430326 7.506900 0.000000 44 H 5.508094 4.168238 9.338719 0.000000 45 H 11.601064 9.305323 2.268876 10.390897 0.000000 46 H 8.400467 8.012813 4.772830 7.647785 4.294946 47 H 13.148229 11.264301 4.704689 11.663019 2.461864 48 H 10.447006 10.245344 6.322078 9.321195 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9864394872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2440. 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 2.89D-15 for 2440. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2403 718. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000540 -0.000003187 -0.000002000 2 9 0.000000413 -0.000002412 -0.000000340 3 9 -0.000000132 0.000001278 0.000000273 4 8 -0.000000315 0.000001407 0.000000602 5 7 0.000000078 -0.000001132 0.000002779 6 7 0.000000106 -0.000000205 -0.000001368 7 7 -0.000000284 0.000000200 0.000003751 8 7 -0.000000073 -0.000001094 0.000004989 9 7 -0.000000299 0.000002802 -0.000000621 10 6 0.000000155 0.000000009 0.000000193 11 6 0.000000230 -0.000000450 -0.000001518 12 6 0.000000081 -0.000001353 0.000001387 13 6 0.000000063 0.000000413 0.000000128 14 6 0.000000037 0.000000999 -0.000002823 15 6 0.000000306 -0.000001070 -0.000001616 16 6 0.000000003 -0.000000951 0.000000191 17 6 -0.000000484 0.000001928 0.000000268 18 6 0.000000175 -0.000001101 -0.000001694 19 6 0.000000088 -0.000000610 -0.000000061 20 6 -0.000000392 0.000002226 0.000000592 21 6 -0.000000005 -0.000002030 0.000003864 22 6 0.000000608 -0.000002769 -0.000001795 23 6 -0.000000167 0.000001002 0.000000015 24 6 0.000000085 -0.000000321 -0.000001375 25 6 -0.000000379 0.000000025 0.000005223 26 6 0.000000338 -0.000001148 -0.000001676 27 6 -0.000000145 0.000001333 -0.000000826 28 6 0.000000183 -0.000000337 -0.000001543 29 6 -0.000000222 0.000002128 -0.000000554 30 6 -0.000000072 0.000001311 -0.000001016 31 6 -0.000000519 0.000002012 -0.000000647 32 1 0.000000338 -0.000001425 -0.000002030 33 1 0.000000127 -0.000001443 0.000001559 34 1 0.000000328 -0.000002615 0.000000971 35 1 -0.000000162 0.000002015 -0.000002386 36 1 -0.000000089 0.000001485 -0.000002804 37 1 0.000000137 0.000000696 -0.000004028 38 1 -0.000000356 0.000001551 0.000001847 39 1 -0.000000465 0.000002892 0.000000686 40 1 0.000000261 -0.000001603 -0.000000267 41 1 -0.000000568 0.000003463 0.000000751 42 1 0.000000274 -0.000003156 0.000003314 43 1 0.000000734 -0.000003729 -0.000001820 44 1 -0.000000511 0.000000990 0.000006043 45 1 0.000000497 -0.000002386 -0.000002135 46 1 -0.000000267 0.000001970 -0.000000531 47 1 0.000000244 -0.000001000 -0.000001786 48 1 -0.000000522 0.000003393 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000052 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 75 104 DE= -3.14D-11 DEPred=-8.85D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00138 0.00221 0.00314 0.00468 0.00543 Eigenvalues --- 0.00612 0.00940 0.01275 0.01498 0.01520 Eigenvalues --- 0.01641 0.01834 0.01951 0.02091 0.02107 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02202 Eigenvalues --- 0.02203 0.02210 0.02212 0.02238 0.02263 Eigenvalues --- 0.02273 0.02277 0.02285 0.02319 0.02496 Eigenvalues --- 0.02515 0.02663 0.02788 0.02994 0.04116 Eigenvalues --- 0.04895 0.05179 0.05332 0.05642 0.05697 Eigenvalues --- 0.05723 0.05848 0.06796 0.06999 0.07124 Eigenvalues --- 0.07820 0.08416 0.08708 0.09259 0.12312 Eigenvalues --- 0.14622 0.14944 0.15404 0.15945 0.15986 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16024 0.16064 0.16096 0.16334 0.17246 Eigenvalues --- 0.17507 0.19501 0.20550 0.21259 0.22035 Eigenvalues --- 0.22489 0.22751 0.23284 0.23871 0.24073 Eigenvalues --- 0.24336 0.24524 0.24905 0.24972 0.25208 Eigenvalues --- 0.25279 0.25890 0.25973 0.27159 0.27923 Eigenvalues --- 0.28324 0.29259 0.29740 0.31091 0.31872 Eigenvalues --- 0.32654 0.33893 0.34095 0.34243 0.34570 Eigenvalues --- 0.34575 0.34636 0.34780 0.35162 0.35239 Eigenvalues --- 0.35471 0.35530 0.35557 0.35599 0.35662 Eigenvalues --- 0.35696 0.35734 0.36000 0.36111 0.36512 Eigenvalues --- 0.37144 0.40416 0.40901 0.42230 0.42562 Eigenvalues --- 0.43014 0.43497 0.44375 0.45966 0.46298 Eigenvalues --- 0.46803 0.46942 0.47344 0.47520 0.47675 Eigenvalues --- 0.48102 0.49814 0.50166 0.50359 0.52706 Eigenvalues --- 0.52921 0.53355 0.55077 0.56588 0.60608 Eigenvalues --- 0.63758 0.67183 1.30397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.64814287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32602 0.67398 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 -0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 0.00000 2.18044 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 0.00000 2.06710 A52 2.12485 -0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -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 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.243696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554378 2.612618 2 9 0 -3.554114 -0.918788 1.742590 3 9 0 -6.940532 -0.985277 -1.485688 4 8 0 -0.784110 0.303343 -1.225302 5 7 0 -2.199492 2.004262 0.782283 6 7 0 1.568156 -1.038737 0.239113 7 7 0 -1.991303 2.741579 -0.328023 8 7 0 -3.824392 3.467265 0.764464 9 7 0 8.693710 0.786734 -1.728527 10 6 0 -1.506141 -0.181074 -0.119010 11 6 0 -0.868125 -1.540051 0.288628 12 6 0 -1.384178 0.833176 1.043680 13 6 0 -2.976522 -0.397991 -0.489642 14 6 0 -0.782412 -2.491848 -0.907164 15 6 0 0.497507 -1.352342 0.898675 16 6 0 -3.934371 -0.761383 0.455036 17 6 0 -3.421646 -0.240877 -1.802851 18 6 0 2.667404 -0.934161 1.067755 19 6 0 -5.270290 -0.964703 0.156662 20 6 0 -4.753927 -0.436070 -2.156042 21 6 0 -3.301405 2.439495 1.411900 22 6 0 2.413735 -1.176004 2.390430 23 6 0 -5.653370 -0.794673 -1.165198 24 6 0 3.972005 -0.574266 0.481004 25 6 0 -2.989421 3.607829 -0.293963 26 6 0 5.156437 -0.667198 1.223936 27 6 0 4.031462 -0.129919 -0.846075 28 6 0 6.373266 -0.316014 0.661484 29 6 0 5.243974 0.222262 -1.419672 30 6 0 6.418311 0.131005 -0.664609 31 6 0 7.678729 0.494238 -1.254032 32 1 0 -1.521187 -1.971808 1.054340 33 1 0 -0.339224 1.142133 1.125851 34 1 0 -1.713639 0.407225 1.991274 35 1 0 -0.121850 -2.072978 -1.666970 36 1 0 -1.771664 -2.649973 -1.342639 37 1 0 -0.383954 -3.456927 -0.587200 38 1 0 -1.023637 1.239258 -1.343964 39 1 0 -2.696350 0.033177 -2.559910 40 1 0 -5.980227 -1.242375 0.925457 41 1 0 -5.096614 -0.315101 -3.176455 42 1 0 -3.668986 1.986770 2.322325 43 1 0 3.092683 -1.145336 3.229623 44 1 0 -3.111407 4.364580 -1.055446 45 1 0 5.134129 -1.027916 2.246508 46 1 0 3.114025 -0.062645 -1.418733 47 1 0 7.287991 -0.391077 1.238496 48 1 0 5.287330 0.568377 -2.446235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533249 4.239683 6.295226 0.000000 5 N 4.974380 3.361758 6.046362 2.987780 0.000000 6 N 2.561299 5.339708 8.681910 3.078773 4.873402 7 N 5.886093 4.486436 6.302738 2.864860 1.348984 8 N 7.043121 4.501916 5.882061 4.817976 2.186549 9 N 9.345894 12.843935 15.736217 9.503472 11.244927 10 C 3.802839 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569183 2.875148 6.370050 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416555 2.827081 14 C 3.953743 4.144641 6.366073 2.813238 5.007729 15 C 1.744948 4.161225 7.819484 2.982467 4.307451 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218359 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258029 9.941585 4.324636 5.692319 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371676 4.107542 2.352072 4.143966 4.595010 21 C 5.817995 3.383975 5.776532 4.225488 1.341662 22 C 1.715563 6.008418 10.127338 5.048584 5.829416 23 C 7.477919 3.588525 1.340086 4.991888 4.853451 24 C 3.981457 7.638898 11.095957 5.128577 6.695293 25 C 7.008498 4.995667 6.174796 4.080492 2.086557 26 C 4.699586 8.729605 12.400802 6.498524 7.838459 27 C 4.972455 8.053849 11.023856 4.849873 6.784620 28 C 6.074763 10.004250 13.502425 7.427759 8.882029 29 C 6.290040 9.418507 12.244374 6.031762 7.964252 30 C 6.756564 10.312417 13.430523 7.226268 8.936952 31 C 8.190396 11.711241 14.695762 8.465041 10.198333 32 H 2.790086 2.390676 6.065829 3.303992 4.042678 33 H 3.267949 3.868240 7.411023 2.535629 2.078918 34 H 3.213922 2.281995 6.430298 3.349802 2.061125 35 H 4.399216 4.973700 6.907270 2.506104 5.190310 36 H 4.819711 3.961410 5.432207 3.116265 5.134222 37 H 3.893107 4.681879 7.064351 3.834961 5.915762 38 H 5.159780 4.537323 6.322839 0.973340 2.547311 39 H 6.417851 4.489265 4.494917 2.347516 3.911815 40 H 6.950562 2.580395 2.608046 5.832207 4.985490 41 H 8.324261 5.190448 2.589954 4.773590 5.426267 42 H 5.674305 2.965056 5.834126 4.872586 2.128720 43 H 2.451871 6.814874 11.087163 6.080671 6.626957 44 H 7.964903 5.994912 6.593047 4.683888 3.127289 45 H 4.425597 8.703528 12.638375 6.989368 8.069699 46 H 4.903157 7.429066 10.097021 3.920053 6.111467 47 H 6.776310 10.866639 14.499142 8.468254 9.795821 48 H 7.116036 9.895911 12.363539 6.198653 8.278743 6 7 8 9 10 6 N 0.000000 7 N 5.223235 0.000000 8 N 7.046958 2.253966 0.000000 9 N 7.614295 10.952275 13.042359 0.000000 10 C 3.211719 2.970011 4.411937 10.371314 0.000000 11 C 2.487817 4.469244 5.834308 10.045474 1.555652 12 C 3.587152 2.427380 3.601532 10.452326 1.547717 13 C 4.647121 3.294492 4.151129 11.795454 1.531810 14 C 2.991765 5.402368 6.896305 10.060847 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513742 4.081598 4.241380 12.908643 2.561756 17 C 5.450167 3.621608 4.528093 12.159086 2.551089 18 C 1.380554 6.096131 7.849074 6.862729 4.403865 19 C 6.839344 4.972243 4.701318 14.199112 3.854723 20 C 6.787394 4.590338 4.962803 13.509884 3.842218 21 C 6.098044 2.198852 1.322498 12.509064 3.526193 22 C 2.315601 6.491672 7.944681 7.762489 4.759475 23 C 7.360849 5.159135 5.023233 14.444961 4.320940 24 C 2.460230 6.870982 8.786247 5.387843 5.524916 25 C 6.530410 1.322040 1.355434 12.104219 4.072654 26 C 3.739475 8.069605 9.897484 4.831486 6.813939 27 C 2.841032 6.692352 8.789085 4.832756 5.585364 28 C 4.877480 8.960693 10.877318 3.508941 7.919118 29 C 4.225320 7.738727 9.876020 3.509230 6.886106 30 C 5.070406 8.811923 10.866731 2.596025 7.949340 31 C 6.474458 9.970835 12.051349 1.157967 9.279340 32 H 3.328552 4.934365 5.913739 10.940660 2.140959 33 H 3.029950 2.720540 4.205144 9.479857 2.159224 34 H 3.991372 3.302339 3.914612 11.058656 2.200556 35 H 2.749350 5.335503 7.093306 9.268001 2.809224 36 H 4.031429 5.490585 6.787797 11.021975 2.768255 37 H 3.215769 6.408761 7.849080 10.085399 3.494241 38 H 3.796417 2.055598 4.153759 9.735476 1.936663 39 H 5.212441 3.579644 4.910896 11.445197 2.724058 40 H 7.582257 5.775346 5.182109 15.049430 4.715370 41 H 7.523890 5.205748 5.608537 13.909838 4.717778 42 H 6.396962 3.226252 2.154750 13.064676 3.916320 43 H 3.358377 7.322012 8.671737 7.725779 5.769951 44 H 7.264298 2.101882 2.150719 12.353737 4.910881 45 H 4.092177 8.462215 10.132039 5.635999 7.099718 46 H 2.467979 5.926018 8.085063 5.652460 4.800962 47 H 5.842494 9.918307 11.772704 3.488053 8.900768 48 H 4.860676 7.885945 10.086407 3.488010 7.220034 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845120 4.493060 17 C 3.547196 3.661640 1.395470 3.582552 4.888082 18 C 3.670710 4.420337 5.879359 4.269418 2.216285 19 C 4.441564 4.372761 2.449539 4.858492 5.828235 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797851 2.528162 3.431142 6.003460 5.391953 22 C 3.914168 4.502742 6.160762 4.777126 2.434822 23 C 5.056458 5.074942 2.789130 5.164612 6.511824 24 C 4.939292 5.566524 7.018209 5.311178 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158898 6.712917 8.315879 6.568171 4.720259 27 C 5.223216 5.816175 7.022162 5.362447 4.126417 28 C 7.353573 7.851411 9.420741 7.641901 5.971163 29 C 6.586486 7.097445 8.296158 6.629208 5.512084 30 C 7.536129 8.018113 9.411341 7.667373 6.300801 31 C 8.920026 9.355781 10.719830 8.979307 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187528 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029689 35 H 2.159931 4.169751 3.512952 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764324 3.749626 39 H 3.732508 3.917609 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426037 5.651279 6.478722 41 H 5.602448 5.736747 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751500 6.230564 5.525949 43 H 4.949066 5.360517 7.157284 5.826017 3.494440 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334243 6.884677 8.582889 6.862522 4.839439 46 H 4.577699 5.205747 6.170124 4.620060 3.725569 47 H 8.291238 8.760323 10.408974 8.610953 6.866599 48 H 7.057944 7.533833 8.547126 6.969612 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400273 4.187299 6.864886 4.128038 4.807172 22 C 6.649520 7.246360 1.368322 8.004912 8.520170 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908633 7.745528 1.475054 9.256222 9.116743 25 C 4.532542 4.156452 7.381302 5.129666 4.788939 26 C 9.123753 9.106409 2.508176 10.485429 10.473442 27 C 8.096057 7.515088 2.483991 9.392813 8.887790 28 C 10.319320 10.100440 3.778965 11.672534 11.478994 29 C 9.419348 8.686443 3.763419 10.697826 10.046576 30 C 10.451220 9.912550 4.266728 11.768537 11.285604 31 C 11.805152 11.138219 5.704770 13.107085 12.500002 32 H 2.765457 3.843358 4.315227 3.984452 4.807874 33 H 4.122918 4.471167 3.654338 5.449174 5.722862 34 H 2.942333 4.211022 4.673943 4.230574 5.211020 35 H 4.556151 3.776733 4.068853 5.573181 4.937085 36 H 3.387582 2.956007 5.334729 4.162742 3.802222 37 H 4.577956 4.587849 4.291155 5.535412 5.539270 38 H 3.963754 2.855140 4.915681 5.014318 4.169084 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333098 4.694748 7.089120 3.995681 5.206056 43 H 7.564737 8.281324 2.213398 8.911512 9.543466 44 H 5.406877 4.676012 8.122764 5.876328 5.191861 45 H 9.247600 9.498316 2.735503 10.612416 10.840036 46 H 7.326605 6.549374 2.672384 8.578596 7.911241 47 H 11.255770 11.134122 4.655525 12.617838 12.511303 48 H 9.758351 8.770125 4.633547 10.981291 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757416 8.824176 0.000000 24 C 7.927913 2.536966 9.767620 0.000000 25 C 2.091005 7.699683 5.218974 8.157937 0.000000 26 C 9.012322 3.023575 11.071410 1.401236 9.323887 27 C 8.091432 3.766471 9.712863 1.400757 7.972979 28 C 10.087379 4.405306 12.173983 2.421843 10.196535 29 C 9.271323 4.947957 10.947649 2.421763 8.973187 30 C 10.203621 5.203668 12.117464 2.791819 10.036489 31 C 11.465363 6.617551 13.394553 4.229877 11.154623 32 H 4.770390 4.231082 4.836004 5.697104 5.925030 33 H 3.246457 3.814670 6.102480 4.684928 3.888324 34 H 2.643254 4.438599 5.189349 5.964125 4.134463 35 H 6.320713 4.867879 5.699435 4.859997 6.509968 36 H 5.985840 5.798789 4.305957 6.373693 6.460862 37 H 6.875733 4.679311 5.931983 5.331526 7.535597 38 H 3.771416 5.620918 5.059966 5.619236 3.252221 39 H 4.683132 7.216713 3.372613 7.354121 4.242469 40 H 4.579180 8.521100 2.162894 9.984529 5.827211 41 H 5.644783 9.388115 2.141290 9.781821 5.304564 42 H 1.081180 6.856186 4.882316 8.266445 3.151920 43 H 7.552449 1.079887 9.794430 2.941808 8.485294 44 H 3.135258 8.549814 5.752521 8.770838 1.080467 45 H 9.158479 2.728220 11.316548 2.161789 9.692068 46 H 7.445195 4.029851 8.801554 2.146367 7.210377 47 H 10.962550 5.069658 13.168882 3.406335 11.133952 48 H 9.599617 5.890139 11.099454 3.406530 9.076075 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151102 8.075790 7.530079 8.391200 33 H 5.786674 4.960797 6.884719 6.204672 7.063456 34 H 6.995794 6.430028 8.227360 7.750945 8.559125 35 H 6.180118 4.658256 7.120053 5.841348 6.973949 36 H 7.649659 6.346143 8.706536 7.581217 8.675785 37 H 6.462099 5.534610 7.555433 6.775177 7.690907 38 H 6.958591 5.260852 7.820158 6.350036 7.554623 39 H 8.744957 6.944587 9.631057 8.024005 9.310144 40 H 11.155501 10.227894 12.390989 11.559736 12.575302 41 H 11.162995 9.422672 12.094955 10.502515 11.794146 42 H 9.281061 8.591626 10.435901 9.826337 10.682659 43 H 2.917273 4.303917 4.247981 5.302295 5.277679 44 H 9.943420 8.441856 10.715168 9.332945 10.435106 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388754 3.331483 0.000000 34 H 9.937614 2.564114 1.782712 0.000000 35 H 8.222539 3.061683 4.264274 4.697653 0.000000 36 H 9.960113 2.503628 4.746093 4.523804 1.777639 37 H 9.003512 2.488680 4.907942 4.832004 1.774800 38 H 8.734662 4.038609 2.564730 3.506023 3.447964 39 H 10.467099 4.296949 4.513386 4.671071 3.444021 40 H 13.940340 4.520146 6.127556 4.696905 6.459966 41 H 12.944502 5.781694 6.577699 6.218657 5.487892 42 H 11.991190 4.678800 3.637620 2.535338 6.706579 43 H 6.619908 5.167467 4.629942 5.200451 5.930461 44 H 11.464991 6.865115 4.777783 5.186223 7.124153 45 H 4.587562 6.826816 5.993545 7.001193 6.635719 46 H 4.601497 5.589829 4.455483 5.929187 3.817584 47 H 2.673791 8.951773 7.780606 9.068258 8.134879 48 H 2.673132 8.066131 6.689328 8.290417 6.069863 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799588 0.000000 39 H 3.088055 4.628130 2.393977 0.000000 40 H 4.983733 6.205694 5.989705 4.955669 0.000000 41 H 4.457556 6.227719 4.728975 2.502537 4.297242 42 H 6.207349 6.992182 4.582393 5.347781 4.209567 43 H 6.843346 5.656731 6.599097 8.271668 9.361426 44 H 7.147121 8.296639 3.769571 4.603991 6.602427 45 H 7.950032 6.661774 7.479949 9.248998 11.194644 46 H 5.529016 4.944538 4.338293 5.922155 9.465326 47 H 9.687219 8.461166 8.854956 10.690881 13.299184 48 H 7.836140 7.198788 6.441535 8.002406 11.899788 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.430327 7.506893 0.000000 44 H 5.508098 4.168238 9.338722 0.000000 45 H 11.601066 9.305316 2.268877 10.390898 0.000000 46 H 8.400471 8.012793 4.772829 7.647764 4.294946 47 H 13.148232 11.264288 4.704689 11.663015 2.461864 48 H 10.447011 10.245321 6.322077 9.321171 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865946326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1446 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1446 731. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000594 -0.000003139 -0.000001971 2 9 0.000000396 -0.000002429 -0.000000344 3 9 -0.000000179 0.000001261 0.000000239 4 8 -0.000000276 0.000001428 0.000000628 5 7 0.000000023 -0.000001137 0.000002906 6 7 0.000000112 -0.000000231 -0.000001447 7 7 -0.000000213 0.000000243 0.000003859 8 7 -0.000000139 -0.000001230 0.000005000 9 7 -0.000000324 0.000002753 -0.000000629 10 6 0.000000033 0.000000007 0.000000183 11 6 0.000000198 -0.000000457 -0.000001574 12 6 0.000000113 -0.000001359 0.000001388 13 6 -0.000000027 0.000000376 0.000000161 14 6 0.000000021 0.000001007 -0.000002803 15 6 0.000000271 -0.000001079 -0.000001604 16 6 0.000000091 -0.000000908 0.000000022 17 6 -0.000000376 0.000001940 0.000000414 18 6 0.000000221 -0.000001119 -0.000001577 19 6 0.000000123 -0.000000629 -0.000000045 20 6 -0.000000392 0.000002245 0.000000525 21 6 0.000000055 -0.000002029 0.000003758 22 6 0.000000558 -0.000002759 -0.000001777 23 6 -0.000000175 0.000000981 0.000000140 24 6 0.000000104 -0.000000306 -0.000001360 25 6 -0.000000381 0.000000101 0.000005166 26 6 0.000000362 -0.000001116 -0.000001666 27 6 -0.000000129 0.000001342 -0.000000870 28 6 0.000000174 -0.000000299 -0.000001633 29 6 -0.000000148 0.000002100 -0.000000536 30 6 -0.000000041 0.000001302 -0.000001020 31 6 -0.000000588 0.000002027 -0.000000596 32 1 0.000000350 -0.000001426 -0.000002021 33 1 0.000000123 -0.000001431 0.000001566 34 1 0.000000342 -0.000002600 0.000000949 35 1 -0.000000164 0.000002011 -0.000002393 36 1 -0.000000070 0.000001483 -0.000002795 37 1 0.000000145 0.000000680 -0.000004037 38 1 -0.000000354 0.000001546 0.000001832 39 1 -0.000000487 0.000002913 0.000000675 40 1 0.000000264 -0.000001618 -0.000000271 41 1 -0.000000583 0.000003475 0.000000718 42 1 0.000000272 -0.000003155 0.000003253 43 1 0.000000715 -0.000003729 -0.000001853 44 1 -0.000000521 0.000001016 0.000006044 45 1 0.000000492 -0.000002378 -0.000002117 46 1 -0.000000282 0.000001957 -0.000000548 47 1 0.000000229 -0.000000993 -0.000001769 48 1 -0.000000533 0.000003363 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001653 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 0.000000037 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 75 105 DE= 2.27D-11 DEPred=-8.24D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00158 0.00189 0.00304 0.00456 0.00549 Eigenvalues --- 0.00614 0.00948 0.01267 0.01494 0.01520 Eigenvalues --- 0.01643 0.01833 0.01953 0.02090 0.02106 Eigenvalues --- 0.02148 0.02155 0.02187 0.02192 0.02201 Eigenvalues --- 0.02202 0.02209 0.02211 0.02238 0.02263 Eigenvalues --- 0.02273 0.02276 0.02285 0.02319 0.02497 Eigenvalues --- 0.02516 0.02655 0.02792 0.02995 0.04119 Eigenvalues --- 0.04885 0.05179 0.05332 0.05641 0.05697 Eigenvalues --- 0.05722 0.05848 0.06808 0.07009 0.07114 Eigenvalues --- 0.07813 0.08435 0.08690 0.09255 0.12339 Eigenvalues --- 0.14596 0.14867 0.15409 0.15938 0.15986 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16025 0.16063 0.16096 0.16329 0.17254 Eigenvalues --- 0.17550 0.19453 0.20472 0.21145 0.22034 Eigenvalues --- 0.22485 0.22751 0.23297 0.23868 0.24078 Eigenvalues --- 0.24338 0.24545 0.24901 0.24970 0.25204 Eigenvalues --- 0.25272 0.25870 0.25977 0.27151 0.27907 Eigenvalues --- 0.28312 0.29259 0.29738 0.31059 0.31835 Eigenvalues --- 0.32632 0.33908 0.34094 0.34243 0.34569 Eigenvalues --- 0.34574 0.34639 0.34782 0.35166 0.35244 Eigenvalues --- 0.35471 0.35527 0.35552 0.35606 0.35659 Eigenvalues --- 0.35698 0.35734 0.36000 0.36109 0.36530 Eigenvalues --- 0.37167 0.40469 0.40923 0.42276 0.42561 Eigenvalues --- 0.42976 0.43477 0.44370 0.45961 0.46278 Eigenvalues --- 0.46791 0.46960 0.47324 0.47519 0.47675 Eigenvalues --- 0.48124 0.49749 0.50164 0.50437 0.52722 Eigenvalues --- 0.52926 0.53374 0.55086 0.56597 0.60626 Eigenvalues --- 0.63739 0.67312 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.17530389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72906 0.27094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 -0.00000 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-3.13882 -0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.024936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554355 2.612627 2 9 0 -3.554119 -0.918798 1.742588 3 9 0 -6.940524 -0.985291 -1.485703 4 8 0 -0.784108 0.303351 -1.225292 5 7 0 -2.199504 2.004265 0.782286 6 7 0 1.568158 -1.038732 0.239118 7 7 0 -1.991309 2.741585 -0.328016 8 7 0 -3.824413 3.467259 0.764454 9 7 0 8.693716 0.786707 -1.728542 10 6 0 -1.506142 -0.181068 -0.119003 11 6 0 -0.868123 -1.540044 0.288637 12 6 0 -1.384188 0.833182 1.043689 13 6 0 -2.976521 -0.397991 -0.489641 14 6 0 -0.782408 -2.491843 -0.907154 15 6 0 0.497509 -1.352330 0.898682 16 6 0 -3.934372 -0.761390 0.455032 17 6 0 -3.421641 -0.240873 -1.802850 18 6 0 2.667408 -0.934152 1.067758 19 6 0 -5.270288 -0.964715 0.156653 20 6 0 -4.753920 -0.436071 -2.156047 21 6 0 -3.301426 2.439491 1.411893 22 6 0 2.413740 -1.175986 2.390434 23 6 0 -5.653364 -0.794681 -1.165208 24 6 0 3.972008 -0.574265 0.481003 25 6 0 -2.989432 3.607829 -0.293964 26 6 0 5.156444 -0.667220 1.223926 27 6 0 4.031463 -0.129900 -0.846071 28 6 0 6.373274 -0.316043 0.661471 29 6 0 5.243975 0.222274 -1.419671 30 6 0 6.418315 0.130992 -0.664617 31 6 0 7.678734 0.494218 -1.254043 32 1 0 -1.521183 -1.971801 1.054350 33 1 0 -0.339236 1.142142 1.125865 34 1 0 -1.713653 0.407229 1.991280 35 1 0 -0.121849 -2.072971 -1.666961 36 1 0 -1.771660 -2.649972 -1.342626 37 1 0 -0.383945 -3.456919 -0.587189 38 1 0 -1.023636 1.239266 -1.343953 39 1 0 -2.696343 0.033186 -2.559906 40 1 0 -5.980227 -1.242394 0.925444 41 1 0 -5.096604 -0.315100 -3.176461 42 1 0 -3.669014 1.986762 2.322314 43 1 0 3.092689 -1.145311 3.229627 44 1 0 -3.111415 4.364580 -1.055447 45 1 0 5.134138 -1.027953 2.246493 46 1 0 3.114022 -0.062609 -1.418723 47 1 0 7.288002 -0.391126 1.238476 48 1 0 5.287328 0.568402 -2.446230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442012 0.000000 3 F 8.737558 4.679105 0.000000 4 O 4.533242 4.239684 6.295226 0.000000 5 N 4.974377 3.361764 6.046362 2.987779 0.000000 6 N 2.561299 5.339713 8.681909 3.078772 4.873411 7 N 5.886086 4.486444 6.302743 2.864859 1.348984 8 N 7.043122 4.501922 5.882053 4.817972 2.186550 9 N 9.345894 12.843945 15.736213 9.503475 11.244952 10 C 3.802836 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116808 6.350598 2.386869 3.818165 12 C 3.569180 2.875151 6.370050 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827081 14 C 3.953745 4.144633 6.366067 2.813241 5.007729 15 C 1.744948 4.161228 7.819485 2.982464 4.307454 16 C 5.222687 1.351728 3.585183 3.725765 3.281114 17 C 6.218360 3.612100 3.610718 2.754330 3.635546 18 C 2.535283 6.258037 9.941586 4.324633 5.692330 19 C 6.533488 2.337207 2.342529 4.862466 4.316941 20 C 7.371679 4.107543 2.352072 4.143967 4.595006 21 C 5.817998 3.383979 5.776524 4.225485 1.341662 22 C 1.715563 6.008426 10.127342 5.048578 5.829421 23 C 7.477923 3.588525 1.340086 4.991888 4.853451 24 C 3.981457 7.638906 11.095956 5.128576 6.695308 25 C 7.008493 4.995674 6.174797 4.080490 2.086557 26 C 4.699586 8.729617 12.400802 6.498526 7.838485 27 C 4.972455 8.053854 11.023852 4.849870 6.784626 28 C 6.074763 10.004262 13.502425 7.427761 8.882057 29 C 6.290039 9.418513 12.244370 6.031761 7.964263 30 C 6.756564 10.312426 13.430520 7.226269 8.936973 31 C 8.190395 11.711251 14.695759 8.465043 10.198356 32 H 2.790087 2.390673 6.065833 3.303992 4.042677 33 H 3.267941 3.868241 7.411023 2.535630 2.078918 34 H 3.213925 2.281996 6.430295 3.349803 2.061125 35 H 4.399218 4.973692 6.907259 2.506105 5.190309 36 H 4.819712 3.961398 5.432199 3.116272 5.134221 37 H 3.893111 4.681872 7.064347 3.834963 5.915762 38 H 5.159772 4.537325 6.322841 0.973340 2.547309 39 H 6.417850 4.489266 4.494917 2.347516 3.911809 40 H 6.950569 2.580395 2.608046 5.832208 4.985494 41 H 8.324263 5.190448 2.589954 4.773590 5.426262 42 H 5.674311 2.965056 5.834112 4.872582 2.128720 43 H 2.451872 6.814884 11.087168 6.080664 6.626961 44 H 7.964897 5.994920 6.593051 4.683886 3.127289 45 H 4.425597 8.703542 12.638377 6.989370 8.069731 46 H 4.903156 7.429068 10.097016 3.920046 6.111462 47 H 6.776310 10.866653 14.499142 8.468258 9.795855 48 H 7.116035 9.895915 12.363533 6.198651 8.278748 6 7 8 9 10 6 N 0.000000 7 N 5.223240 0.000000 8 N 7.046967 2.253966 0.000000 9 N 7.614294 10.952295 13.042389 0.000000 10 C 3.211722 2.970013 4.411935 10.371321 0.000000 11 C 2.487817 4.469245 5.834306 10.045473 1.555652 12 C 3.587164 2.427380 3.601532 10.452347 1.547717 13 C 4.647122 3.294496 4.151124 11.795457 1.531810 14 C 2.991761 5.402370 6.896300 10.060840 2.546497 15 C 1.296017 4.945619 6.474988 8.868798 2.534197 16 C 5.513744 4.081604 4.241380 12.908648 2.561756 17 C 5.450166 3.621608 4.528081 12.159083 2.551089 18 C 1.380554 6.096135 7.849086 6.862728 4.403868 19 C 6.839345 4.972251 4.701316 14.199114 3.854723 20 C 6.787392 4.590339 4.962791 13.509880 3.842218 21 C 6.098055 2.198852 1.322498 12.509094 3.526190 22 C 2.315601 6.491670 7.944689 7.762488 4.759475 23 C 7.360848 5.159140 5.023225 14.444959 4.320940 24 C 2.460230 6.870991 8.786264 5.387843 5.524920 25 C 6.530416 1.322039 1.355434 12.104242 4.072653 26 C 3.739474 8.069625 9.897516 4.831486 6.813945 27 C 2.841035 6.692353 8.789091 4.832755 5.585366 28 C 4.877479 8.960715 10.877352 3.508941 7.919126 29 C 4.225322 7.738732 9.876031 3.509230 6.886109 30 C 5.070406 8.811939 10.866756 2.596025 7.949346 31 C 6.474457 9.970853 12.051377 1.157967 9.279346 32 H 3.328551 4.934366 5.913737 10.940658 2.140960 33 H 3.029964 2.720539 4.205145 9.479883 2.159224 34 H 3.991386 3.302339 3.914612 11.058680 2.200556 35 H 2.749348 5.335503 7.093299 9.267995 2.809223 36 H 4.031427 5.490589 6.787790 11.021969 2.768256 37 H 3.215761 6.408763 7.849076 10.085384 3.494241 38 H 3.796417 2.055597 4.153755 9.735483 1.936664 39 H 5.212439 3.579641 4.910882 11.445191 2.724058 40 H 7.582258 5.775354 5.182112 15.049434 4.715370 41 H 7.523887 5.205748 5.608522 13.909829 4.717778 42 H 6.396975 3.226252 2.154750 13.064710 3.916316 43 H 3.358377 7.322009 8.671746 7.725777 5.769950 44 H 7.264302 2.101882 2.150719 12.353758 4.910881 45 H 4.092173 8.462240 10.132078 5.635999 7.099725 46 H 2.467984 5.926006 8.085054 5.652460 4.800960 47 H 5.842492 9.918335 11.772747 3.488053 8.900777 48 H 4.860678 7.885943 10.086411 3.488009 7.220036 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061480 0.000000 15 C 1.507429 2.887607 3.860970 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845113 4.493062 17 C 3.547198 3.661638 1.395470 3.582552 4.888083 18 C 3.670709 4.420348 5.879361 4.269415 2.216285 19 C 4.441563 4.372762 2.449539 4.858484 5.828237 20 C 4.721722 4.817095 2.436700 4.643149 6.143974 21 C 4.797849 2.528162 3.431136 6.003455 5.391957 22 C 3.914168 4.502747 6.160764 4.777126 2.434822 23 C 5.056458 5.074941 2.789130 5.164606 6.511825 24 C 4.939292 5.566539 7.018211 5.311174 3.584967 25 C 5.598211 3.473441 4.010617 6.515592 6.179348 26 C 6.158896 6.712940 8.315883 6.568160 4.720258 27 C 5.223218 5.816184 7.022161 5.362449 4.126418 28 C 7.353571 7.851434 9.420745 7.641890 5.971162 29 C 6.586488 7.097457 8.296158 6.629208 5.512085 30 C 7.536129 8.018132 9.411343 7.667367 6.300801 31 C 8.920025 9.355802 10.719832 8.979300 7.721007 32 H 1.095088 2.808347 2.641741 2.159567 2.117332 33 H 2.859159 1.092764 3.455016 4.187530 2.640861 34 H 2.721357 1.089914 2.897962 4.203897 3.029696 35 H 2.159931 4.169753 3.512946 1.090458 2.735956 36 H 2.170102 4.239929 2.692711 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764327 3.749623 39 H 3.732511 3.917606 2.133169 3.573584 4.907360 40 H 5.160206 5.044360 3.426037 5.651270 6.478724 41 H 5.602449 5.736745 3.423540 5.338562 6.998338 42 H 4.941577 2.861129 3.751491 6.230558 5.525955 43 H 4.949067 5.360521 7.157286 5.826018 3.494441 44 H 6.457825 4.456508 4.797960 7.242706 7.037473 45 H 6.334238 6.884703 8.582894 6.862506 4.839436 46 H 4.577703 5.205747 6.170120 4.620071 3.725572 47 H 8.291235 8.760351 10.408980 8.610938 6.866598 48 H 7.057947 7.533841 8.547125 6.969616 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632403 6.767387 0.000000 19 C 1.383851 2.789462 7.989873 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400271 4.187288 6.864901 4.128034 4.807160 22 C 6.649526 7.246360 1.368322 8.004917 8.520171 23 C 2.362461 2.386186 8.616312 1.386713 1.385411 24 C 7.908637 7.745527 1.475054 9.256225 9.116741 25 C 4.532547 4.156447 7.381308 5.129671 4.788935 26 C 9.123760 9.106409 2.508176 10.485434 10.473441 27 C 8.096059 7.515084 2.483991 9.392814 8.887785 28 C 10.319327 10.100440 3.778965 11.672539 11.478992 29 C 9.419350 8.686439 3.763419 10.697826 10.046570 30 C 10.451225 9.912547 4.266728 11.768539 11.285600 31 C 11.805156 11.138216 5.704769 13.107087 12.499997 32 H 2.765458 3.843364 4.315227 3.984454 4.807880 33 H 4.122918 4.471166 3.654351 5.449174 5.722861 34 H 2.942332 4.211019 4.673959 4.230572 5.211017 35 H 4.556142 3.776727 4.068851 5.573170 4.937076 36 H 3.387571 2.956010 5.334727 4.162730 3.802221 37 H 4.577950 4.587851 4.291148 5.535407 5.539271 38 H 3.963756 2.855140 4.915679 5.014321 4.169085 39 H 3.354686 1.083650 6.547176 3.873072 2.148703 40 H 2.153642 3.872079 8.654296 1.082662 3.413147 41 H 3.838971 2.167445 8.869977 3.400266 1.083194 42 H 3.333091 4.694735 7.089139 3.995671 5.206040 43 H 7.564744 8.281324 2.213398 8.911519 9.543468 44 H 5.406882 4.676008 8.122768 5.876335 5.191858 45 H 9.247608 9.498317 2.735503 10.612423 10.840036 46 H 7.326603 6.549368 2.672384 8.578594 7.911235 47 H 11.255778 11.134122 4.655525 12.617844 12.511302 48 H 9.758351 8.770120 4.633547 10.981289 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833178 0.000000 23 C 4.757408 8.824180 0.000000 24 C 7.927933 2.536966 9.767620 0.000000 25 C 2.091005 7.699685 5.218975 8.157949 0.000000 26 C 9.012355 3.023576 11.071412 1.401236 9.323912 27 C 8.091441 3.766469 9.712860 1.400757 7.972980 28 C 10.087414 4.405307 12.173984 2.421843 10.196563 29 C 9.271337 4.947956 10.947646 2.421763 8.973193 30 C 10.203647 5.203667 12.117463 2.791818 10.036508 31 C 11.465392 6.617550 13.394551 4.229876 11.154644 32 H 4.770387 4.231083 4.836007 5.697103 5.925030 33 H 3.246459 3.814673 6.102480 4.684947 3.888324 34 H 2.643255 4.438611 5.189347 5.964144 4.134463 35 H 6.320708 4.867880 5.699424 4.859994 6.509964 36 H 5.985832 5.798789 4.305950 6.373690 6.460862 37 H 6.875730 4.679309 5.931980 5.331516 7.535596 38 H 3.771413 5.620911 5.059968 5.619237 3.252218 39 H 4.683120 7.216711 3.372613 7.354117 4.242459 40 H 4.579179 8.521108 2.162894 9.984533 5.827218 41 H 5.644770 9.388115 2.141289 9.781816 5.304557 42 H 1.081180 6.856202 4.882303 8.266469 3.151920 43 H 7.552460 1.079887 9.794435 2.941807 8.485295 44 H 3.135258 8.549813 5.752524 8.770847 1.080467 45 H 9.158518 2.728223 11.316551 2.161789 9.692099 46 H 7.445190 4.029849 8.801549 2.146367 7.210364 47 H 10.962592 5.069659 13.168884 3.406335 11.133986 48 H 9.599624 5.890137 11.099449 3.406530 9.076074 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151103 8.075787 7.530080 8.391199 33 H 5.786701 4.960809 6.884748 6.204688 7.063480 34 H 6.995821 6.430041 8.227388 7.750961 8.559148 35 H 6.180109 4.658260 7.120044 5.841350 6.973945 36 H 7.649649 6.346146 8.706526 7.581219 8.675781 37 H 6.462080 5.534609 7.555413 6.775173 7.690894 38 H 6.958598 5.260848 7.820165 6.350036 7.554628 39 H 8.744954 6.944581 9.631053 8.023998 9.310139 40 H 11.155508 10.227895 12.390996 11.559737 12.575306 41 H 11.162992 9.422665 12.094950 10.502507 11.794139 42 H 9.281099 8.591639 10.435941 9.826355 10.682689 43 H 2.917275 4.303913 4.247982 5.302291 5.277677 44 H 9.943443 8.441854 10.715193 9.332947 10.435122 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388779 3.331480 0.000000 34 H 9.937637 2.564112 1.782712 0.000000 35 H 8.222534 3.061683 4.264280 4.697655 0.000000 36 H 9.960107 2.503627 4.746095 4.523801 1.777639 37 H 9.003498 2.488681 4.907944 4.832004 1.774800 38 H 8.734668 4.038609 2.564729 3.506022 3.447966 39 H 10.467094 4.296955 4.513385 4.671068 3.444019 40 H 13.940344 4.520146 6.127557 4.696904 6.459954 41 H 12.944494 5.781700 6.577698 6.218654 5.487885 42 H 11.991222 4.678796 3.637622 2.535339 6.706573 43 H 6.619907 5.167468 4.629942 5.200462 5.930462 44 H 11.465010 6.865116 4.777783 5.186223 7.124150 45 H 4.587562 6.826811 5.993575 7.001224 6.635706 46 H 4.601496 5.589833 4.455484 5.929192 3.817596 47 H 2.673790 8.951769 7.780639 9.068290 8.134867 48 H 2.673132 8.066134 6.689339 8.290429 6.069869 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960520 4.799589 0.000000 39 H 3.088065 4.628135 2.393976 0.000000 40 H 4.983718 6.205687 5.989707 4.955669 0.000000 41 H 4.457558 6.227721 4.728975 2.502537 4.297242 42 H 6.207337 6.992177 4.582389 5.347767 4.209560 43 H 6.843347 5.656730 6.599089 8.271665 9.361436 44 H 7.147123 8.296638 3.769568 4.603982 6.602437 45 H 7.950017 6.661747 7.479958 9.248996 11.194653 46 H 5.529027 4.944549 4.338281 5.922147 9.465325 47 H 9.687206 8.461141 8.854967 10.690879 13.299193 48 H 7.836146 7.198790 6.441532 8.002399 11.899788 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.430327 7.506911 0.000000 44 H 5.508092 4.168238 9.338719 0.000000 45 H 11.601063 9.305361 2.268885 10.390928 0.000000 46 H 8.400463 8.012793 4.772824 7.647747 4.294946 47 H 13.148228 11.264335 4.704692 11.663048 2.461865 48 H 10.447002 10.245331 6.322073 9.321166 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617842 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862952392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. 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 1906. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000621 -0.000003179 -0.000001920 2 9 0.000000408 -0.000002406 -0.000000333 3 9 -0.000000169 0.000001285 0.000000263 4 8 -0.000000302 0.000001394 0.000000647 5 7 -0.000000002 -0.000001168 0.000002959 6 7 0.000000168 -0.000000153 -0.000001461 7 7 -0.000000295 0.000000161 0.000003691 8 7 -0.000000017 -0.000001225 0.000005088 9 7 -0.000000385 0.000002791 -0.000000577 10 6 0.000000055 -0.000000009 0.000000151 11 6 0.000000133 -0.000000420 -0.000001601 12 6 0.000000126 -0.000001434 0.000001397 13 6 -0.000000012 0.000000375 0.000000186 14 6 0.000000018 0.000001022 -0.000002819 15 6 0.000000255 -0.000001108 -0.000001619 16 6 0.000000048 -0.000000901 -0.000000026 17 6 -0.000000353 0.000001904 0.000000427 18 6 0.000000245 -0.000001085 -0.000001590 19 6 0.000000128 -0.000000592 -0.000000055 20 6 -0.000000382 0.000002238 0.000000535 21 6 -0.000000001 -0.000001927 0.000003807 22 6 0.000000592 -0.000002804 -0.000001798 23 6 -0.000000207 0.000000970 0.000000163 24 6 0.000000131 -0.000000316 -0.000001360 25 6 -0.000000409 0.000000114 0.000005194 26 6 0.000000216 -0.000001134 -0.000001681 27 6 -0.000000192 0.000001259 -0.000000758 28 6 0.000000139 -0.000000369 -0.000001319 29 6 -0.000000407 0.000002106 -0.000000694 30 6 -0.000000168 0.000001294 -0.000000963 31 6 -0.000000117 0.000002117 -0.000000834 32 1 0.000000355 -0.000001424 -0.000002023 33 1 0.000000141 -0.000001415 0.000001573 34 1 0.000000339 -0.000002581 0.000000927 35 1 -0.000000166 0.000002008 -0.000002386 36 1 -0.000000056 0.000001488 -0.000002787 37 1 0.000000149 0.000000669 -0.000004032 38 1 -0.000000354 0.000001554 0.000001822 39 1 -0.000000474 0.000002882 0.000000670 40 1 0.000000260 -0.000001593 -0.000000278 41 1 -0.000000586 0.000003466 0.000000697 42 1 0.000000322 -0.000003131 0.000003245 43 1 0.000000683 -0.000003743 -0.000001875 44 1 -0.000000517 0.000001008 0.000006028 45 1 0.000000508 -0.000002340 -0.000002144 46 1 -0.000000256 0.000001931 -0.000000558 47 1 0.000000285 -0.000000951 -0.000001759 48 1 -0.000000496 0.000003371 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006028 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000060 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 75 106 DE= -2.18D-11 DEPred=-5.02D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 1 Eigenvalues --- 0.00137 0.00229 0.00368 0.00457 0.00560 Eigenvalues --- 0.00627 0.00947 0.01278 0.01496 0.01521 Eigenvalues --- 0.01644 0.01835 0.01956 0.02091 0.02107 Eigenvalues --- 0.02148 0.02155 0.02187 0.02191 0.02201 Eigenvalues --- 0.02202 0.02209 0.02211 0.02238 0.02265 Eigenvalues --- 0.02273 0.02276 0.02284 0.02318 0.02499 Eigenvalues --- 0.02520 0.02665 0.02805 0.03047 0.04122 Eigenvalues --- 0.04895 0.05175 0.05332 0.05642 0.05695 Eigenvalues --- 0.05721 0.05854 0.06887 0.07038 0.07125 Eigenvalues --- 0.07823 0.08432 0.08713 0.09274 0.12352 Eigenvalues --- 0.14598 0.14816 0.15409 0.15943 0.15984 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16024 0.16061 0.16094 0.16323 0.17241 Eigenvalues --- 0.17586 0.19399 0.20474 0.21209 0.22035 Eigenvalues --- 0.22495 0.22756 0.23310 0.23895 0.24081 Eigenvalues --- 0.24337 0.24574 0.24902 0.24982 0.25220 Eigenvalues --- 0.25309 0.25857 0.25975 0.27166 0.27905 Eigenvalues --- 0.28305 0.29287 0.29762 0.31140 0.31881 Eigenvalues --- 0.32636 0.33945 0.34088 0.34257 0.34572 Eigenvalues --- 0.34574 0.34661 0.34780 0.35168 0.35255 Eigenvalues --- 0.35471 0.35530 0.35552 0.35605 0.35659 Eigenvalues --- 0.35706 0.35738 0.36007 0.36109 0.36542 Eigenvalues --- 0.37146 0.40443 0.40941 0.42250 0.42565 Eigenvalues --- 0.43004 0.43486 0.44371 0.45965 0.46300 Eigenvalues --- 0.46791 0.46978 0.47339 0.47525 0.47677 Eigenvalues --- 0.48115 0.49685 0.50191 0.50452 0.52730 Eigenvalues --- 0.52933 0.53380 0.55085 0.56599 0.60648 Eigenvalues --- 0.63732 0.67340 1.30386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.97516066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36555756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 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-1.02037 D11 1.05646 0.00000 0.00000 0.00001 0.00001 1.05647 D12 3.12622 0.00000 0.00000 0.00001 0.00001 3.12623 D13 1.96552 0.00000 0.00000 0.00003 0.00003 1.96554 D14 -2.24083 0.00000 0.00000 0.00002 0.00002 -2.24080 D15 -0.17106 0.00000 0.00000 0.00002 0.00002 -0.17104 D16 -0.02011 -0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 -0.00001 -0.00001 -3.01893 D19 0.12949 -0.00000 0.00000 -0.00001 -0.00001 0.12948 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D30 -0.92498 0.00000 0.00000 0.00002 0.00002 -0.92496 D31 1.22746 0.00000 0.00000 0.00002 0.00002 1.22748 D32 -3.00606 0.00000 0.00000 0.00002 0.00002 -3.00604 D33 -2.99103 0.00000 0.00000 0.00002 0.00002 -2.99101 D34 -0.83859 0.00000 0.00000 0.00002 0.00002 -0.83857 D35 1.21108 0.00000 0.00000 0.00002 0.00002 1.21110 D36 1.16895 0.00000 0.00000 0.00002 0.00002 1.16897 D37 -2.96180 0.00000 0.00000 0.00002 0.00002 -2.96178 D38 -0.91212 0.00000 0.00000 0.00002 0.00002 -0.91211 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94436 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00001 0.00001 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00001 0.00001 1.25990 D48 -3.04127 0.00000 0.00000 0.00001 0.00001 -3.04126 D49 0.10201 0.00000 0.00000 0.00001 0.00001 0.10202 D50 1.18381 0.00000 0.00000 0.00001 0.00001 1.18382 D51 -1.95609 0.00000 0.00000 0.00001 0.00001 -1.95608 D52 -0.93496 0.00000 0.00000 0.00001 0.00001 -0.93495 D53 2.20833 0.00000 0.00000 0.00001 0.00001 2.20834 D54 1.10697 -0.00000 0.00000 0.00001 0.00001 1.10698 D55 -0.99399 -0.00000 0.00000 0.00001 0.00001 -0.99397 D56 -3.08676 -0.00000 0.00000 0.00001 0.00001 -3.08674 D57 -1.06129 0.00000 0.00000 0.00001 0.00001 -1.06128 D58 3.12093 0.00000 0.00000 0.00001 0.00001 3.12095 D59 1.02816 0.00000 0.00000 0.00001 0.00001 1.02818 D60 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D61 1.05449 0.00000 0.00000 0.00001 0.00001 1.05450 D62 -1.03828 0.00000 0.00000 0.00001 0.00001 -1.03827 D63 1.86201 -0.00000 0.00000 0.00003 0.00003 1.86204 D64 -1.28191 0.00000 0.00000 0.00003 0.00003 -1.28188 D65 -2.25749 -0.00000 0.00000 0.00003 0.00003 -2.25747 D66 0.88177 0.00000 0.00000 0.00003 0.00003 0.88180 D67 -0.17289 0.00000 0.00000 0.00003 0.00003 -0.17286 D68 2.96637 0.00000 0.00000 0.00003 0.00003 2.96640 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 0.00000 0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95583 -0.00000 0.00000 -0.00003 -0.00003 -2.95586 D90 0.18587 -0.00000 0.00000 -0.00003 -0.00003 0.18585 D91 0.19421 -0.00000 0.00000 -0.00003 -0.00003 0.19418 D92 -2.94727 -0.00000 0.00000 -0.00003 -0.00003 -2.94730 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12011 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12404 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.894475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755228 -1.554431 2.612604 2 9 0 -3.554103 -0.918758 1.742601 3 9 0 -6.940550 -0.985256 -1.485645 4 8 0 -0.784116 0.303314 -1.225332 5 7 0 -2.199460 2.004260 0.782259 6 7 0 1.568148 -1.038747 0.239108 7 7 0 -1.991289 2.741560 -0.328061 8 7 0 -3.824339 3.467287 0.764465 9 7 0 8.693695 0.786807 -1.728489 10 6 0 -1.506139 -0.181088 -0.119028 11 6 0 -0.868132 -1.540068 0.288614 12 6 0 -1.384153 0.833169 1.043654 13 6 0 -2.976526 -0.397995 -0.489644 14 6 0 -0.782422 -2.491869 -0.907176 15 6 0 0.497500 -1.352366 0.898664 16 6 0 -3.934370 -0.761365 0.455048 17 6 0 -3.421660 -0.240896 -1.802850 18 6 0 2.667395 -0.934180 1.067752 19 6 0 -5.270293 -0.964676 0.156689 20 6 0 -4.753946 -0.436080 -2.156027 21 6 0 -3.301350 2.439517 1.411900 22 6 0 2.413727 -1.176049 2.390423 23 6 0 -5.653383 -0.794660 -1.165170 24 6 0 3.971995 -0.574268 0.481009 25 6 0 -2.989394 3.607826 -0.293984 26 6 0 5.156426 -0.667200 1.223942 27 6 0 4.031453 -0.129901 -0.846064 28 6 0 6.373254 -0.315998 0.661499 29 6 0 5.243963 0.222298 -1.419652 30 6 0 6.418298 0.131040 -0.664587 31 6 0 7.678715 0.494294 -1.254001 32 1 0 -1.521198 -1.971819 1.054326 33 1 0 -0.339195 1.142117 1.125807 34 1 0 -1.713604 0.407228 1.991255 35 1 0 -0.121848 -2.073008 -1.666976 36 1 0 -1.771673 -2.649981 -1.342658 37 1 0 -0.383980 -3.456952 -0.587206 38 1 0 -1.023640 1.239229 -1.344000 39 1 0 -2.696368 0.033141 -2.559919 40 1 0 -5.980227 -1.242331 0.925494 41 1 0 -5.096641 -0.315123 -3.176438 42 1 0 -3.668914 1.986809 2.322341 43 1 0 3.092675 -1.145392 3.229617 44 1 0 -3.111388 4.364568 -1.055474 45 1 0 5.134118 -1.027932 2.246510 46 1 0 3.114016 -0.062627 -1.418723 47 1 0 7.287978 -0.391061 1.238513 48 1 0 5.287318 0.568429 -2.446210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441995 0.000000 3 F 8.737540 4.679105 0.000000 4 O 4.533271 4.239683 6.295225 0.000000 5 N 4.974397 3.361747 6.046365 2.987781 0.000000 6 N 2.561299 5.339695 8.681911 3.078776 4.873374 7 N 5.886120 4.486419 6.302725 2.864858 1.348984 8 N 7.043132 4.501907 5.882083 4.817985 2.186549 9 N 9.345894 12.843907 15.736225 9.503464 11.244860 10 C 3.802849 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116816 6.350596 2.386870 3.818165 12 C 3.569200 2.875145 6.370053 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827083 14 C 3.953733 4.144660 6.366086 2.813232 5.007730 15 C 1.744948 4.161217 7.819481 2.982478 4.307445 16 C 5.222675 1.351728 3.585183 3.725764 3.281107 17 C 6.218360 3.612100 3.610717 2.754329 3.635558 18 C 2.535283 6.258011 9.941583 4.324646 5.692295 19 C 6.533471 2.337207 2.342529 4.862465 4.316936 20 C 7.371672 4.107543 2.352072 4.143965 4.595017 21 C 5.818001 3.383970 5.776557 4.225497 1.341662 22 C 1.715563 6.008400 10.127330 5.048603 5.829413 23 C 7.477909 3.588525 1.340086 4.991886 4.853454 24 C 3.981457 7.638876 11.095958 5.128581 6.695253 25 C 7.008519 4.995652 6.174795 4.080497 2.086557 26 C 4.699585 8.729582 12.400801 6.498529 7.838421 27 C 4.972455 8.053827 11.023862 4.849868 6.784567 28 C 6.074762 10.004224 13.502426 7.427760 8.881982 29 C 6.290040 9.418483 12.244383 6.031755 7.964192 30 C 6.756564 10.312391 13.430528 7.226264 8.936894 31 C 8.190395 11.711214 14.695769 8.465034 10.198269 32 H 2.790082 2.390683 6.065817 3.303991 4.042681 33 H 3.267981 3.868239 7.411024 2.535626 2.078918 34 H 3.213925 2.281995 6.430304 3.349802 2.061125 35 H 4.399203 4.973719 6.907300 2.506104 5.190312 36 H 4.819705 3.961441 5.432223 3.116245 5.134222 37 H 3.893092 4.681892 7.064354 3.834960 5.915762 38 H 5.159808 4.537318 6.322833 0.973340 2.547313 39 H 6.417857 4.489265 4.494917 2.347514 3.911826 40 H 6.950547 2.580396 2.608045 5.832206 4.985485 41 H 8.324258 5.190448 2.589954 4.773589 5.426277 42 H 5.674299 2.965063 5.834169 4.872596 2.128720 43 H 2.451871 6.814853 11.087152 6.080693 6.626957 44 H 7.964927 5.994894 6.593038 4.683891 3.127288 45 H 4.425596 8.703506 12.638370 6.989377 8.069671 46 H 4.903158 7.429047 10.097030 3.920044 6.111413 47 H 6.776309 10.866613 14.499141 8.468258 9.795775 48 H 7.116036 9.895887 12.363551 6.198641 8.278676 6 7 8 9 10 6 N 0.000000 7 N 5.223217 0.000000 8 N 7.046933 2.253966 0.000000 9 N 7.614295 10.952221 13.042276 0.000000 10 C 3.211710 2.970007 4.411945 10.371296 0.000000 11 C 2.487817 4.469241 5.834313 10.045476 1.555651 12 C 3.587122 2.427380 3.601532 10.452269 1.547717 13 C 4.647118 3.294482 4.151143 11.795446 1.531810 14 C 2.991774 5.402362 6.896317 10.060868 2.546498 15 C 1.296017 4.945620 6.474980 8.868800 2.534198 16 C 5.513736 4.081582 4.241385 12.908629 2.561756 17 C 5.450169 3.621603 4.528121 12.159092 2.551089 18 C 1.380554 6.096122 7.849046 6.862729 4.403860 19 C 6.839340 4.972227 4.701327 14.199104 3.854723 20 C 6.787397 4.590330 4.962834 13.509896 3.842218 21 C 6.098014 2.198853 1.322498 12.508981 3.526201 22 C 2.315601 6.491686 7.944670 7.762488 4.759479 23 C 7.360849 5.159122 5.023255 14.444965 4.320940 24 C 2.460231 6.870959 8.786202 5.387843 5.524906 25 C 6.530391 1.322040 1.355434 12.104153 4.072655 26 C 3.739476 8.069585 9.897437 4.831486 6.813930 27 C 2.841033 6.692312 8.789029 4.832756 5.585349 28 C 4.877481 8.960663 10.877259 3.508941 7.919107 29 C 4.225321 7.738678 9.875952 3.509230 6.886089 30 C 5.070407 8.811880 10.866663 2.596025 7.949325 31 C 6.474458 9.970785 12.051272 1.157967 9.279323 32 H 3.328553 4.934362 5.913743 10.940663 2.140959 33 H 3.029911 2.720545 4.205141 9.479786 2.159223 34 H 3.991335 3.302339 3.914611 11.058591 2.200557 35 H 2.749353 5.335502 7.093322 9.268016 2.809229 36 H 4.031434 5.490570 6.787811 11.021991 2.768251 37 H 3.215792 6.408757 7.849088 10.085444 3.494241 38 H 3.796416 2.055597 4.153767 9.735457 1.936663 39 H 5.212446 3.579646 4.910928 11.445209 2.724057 40 H 7.582252 5.775328 5.182112 15.049418 4.715371 41 H 7.523896 5.205744 5.608573 13.909858 4.717778 42 H 6.396927 3.226252 2.154750 13.064583 3.916332 43 H 3.358377 7.322033 8.671728 7.725778 5.769956 44 H 7.264284 2.101882 2.150719 12.353676 4.910881 45 H 4.092178 8.462205 10.131999 5.635999 7.099713 46 H 2.467979 5.925972 8.085009 5.652460 4.800945 47 H 5.842495 9.918279 11.772645 3.488053 8.900758 48 H 4.860676 7.885885 10.086333 3.488010 7.220015 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061491 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167948 3.064736 1.393537 3.845137 4.493056 17 C 3.547193 3.661644 1.395470 3.582553 4.888083 18 C 3.670710 4.420311 5.879356 4.269423 2.216285 19 C 4.441566 4.372762 2.449539 4.858509 5.828230 20 C 4.721717 4.817101 2.436700 4.643156 6.143973 21 C 4.797856 2.528162 3.431159 6.003472 5.391943 22 C 3.914168 4.502737 6.160761 4.777124 2.434822 23 C 5.056457 5.074944 2.789130 5.164624 6.511821 24 C 4.939293 5.566486 7.018203 5.311189 3.584967 25 C 5.598212 3.473441 4.010617 6.515597 6.179348 26 C 6.158899 6.712882 8.315874 6.568181 4.720260 27 C 5.223217 5.816126 7.022156 5.362464 4.126417 28 C 7.353575 7.851368 9.420734 7.641915 5.971163 29 C 6.586488 7.097391 8.296151 6.629228 5.512085 30 C 7.536131 8.018062 9.411334 7.667391 6.300802 31 C 8.920027 9.355727 10.719822 8.979326 7.721008 32 H 1.095088 2.808355 2.641731 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187520 2.640852 34 H 2.721354 1.089914 2.897967 4.203898 3.029671 35 H 2.159930 4.169748 3.512971 1.090458 2.735951 36 H 2.170102 4.239928 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722884 38 H 3.227089 2.448621 2.687786 3.764319 3.749637 39 H 3.732502 3.917613 2.133168 3.573572 4.907363 40 H 5.160211 5.044359 3.426038 5.651300 6.478717 41 H 5.602443 5.736752 3.423540 5.338564 6.998339 42 H 4.941587 2.861129 3.751526 6.230583 5.525935 43 H 4.949066 5.360515 7.157283 5.826013 3.494440 44 H 6.457825 4.456508 4.797954 7.242707 7.037476 45 H 6.334244 6.884650 8.582884 6.862528 4.839439 46 H 4.577700 5.205696 6.170118 4.620079 3.725570 47 H 8.291239 8.760283 10.408967 8.610965 6.866600 48 H 7.057945 7.533775 8.547119 6.969634 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400283 4.187327 6.864852 4.128053 4.807203 22 C 6.649510 7.246364 1.368322 8.004900 8.520170 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745533 1.475054 9.256214 9.116749 25 C 4.532533 4.156463 7.381288 5.129657 4.788948 26 C 9.123741 9.106413 2.508176 10.485419 10.473447 27 C 8.096047 7.515094 2.483991 9.392808 8.887800 28 C 10.319307 10.100445 3.778965 11.672524 11.479001 29 C 9.419337 8.686450 3.763420 10.697820 10.046587 30 C 10.451207 9.912555 4.266728 11.768529 11.285613 31 C 11.805138 11.138225 5.704770 13.107077 12.500012 32 H 2.765454 3.843346 4.315227 3.984446 4.807861 33 H 4.122917 4.471168 3.654308 5.449174 5.722863 34 H 2.942336 4.211027 4.673905 4.230578 5.211026 35 H 4.556174 3.776752 4.068851 5.573208 4.937109 36 H 3.387607 2.955999 5.334733 4.162769 3.802221 37 H 4.577964 4.587844 4.291172 5.535421 5.539267 38 H 3.963749 2.855137 4.915689 5.014312 4.169080 39 H 3.354686 1.083650 6.547187 3.873072 2.148704 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333123 4.694784 7.089076 3.995714 5.206099 43 H 7.564725 8.281328 2.213399 8.911497 9.543466 44 H 5.406863 4.676017 8.122756 5.876313 5.191863 45 H 9.247587 9.498319 2.735503 10.612404 10.840038 46 H 7.326596 6.549381 2.672384 8.578593 7.911252 47 H 11.255756 11.134126 4.655526 12.617827 12.511309 48 H 9.758340 8.770132 4.633548 10.981287 10.095555 21 22 23 24 25 21 C 0.000000 22 C 6.833149 0.000000 23 C 4.757442 8.824170 0.000000 24 C 7.927863 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218973 8.157908 0.000000 26 C 9.012269 3.023574 11.071408 1.401236 9.323858 27 C 8.091372 3.766471 9.712867 1.400757 7.972934 28 C 10.087315 4.405305 12.173982 2.421843 10.196495 29 C 9.271253 4.947957 10.947654 2.421763 8.973132 30 C 10.203550 5.203668 12.117467 2.791819 10.036436 31 C 11.465284 6.617549 13.394556 4.229877 11.154562 32 H 4.770397 4.231080 4.835993 5.697105 5.925030 33 H 3.246453 3.814673 6.102481 4.684880 3.888326 34 H 2.643253 4.438577 5.189356 5.964077 4.134463 35 H 6.320728 4.867870 5.699462 4.860001 6.509977 36 H 5.985858 5.798788 4.305972 6.373701 6.460859 37 H 6.875742 4.679311 5.931986 5.331554 7.535599 38 H 3.771424 5.620941 5.059961 5.619235 3.252225 39 H 4.683161 7.216723 3.372613 7.354131 4.242487 40 H 4.579189 8.521084 2.162894 9.984518 5.827197 41 H 5.644817 9.388118 2.141289 9.781832 5.304579 42 H 1.081180 6.856153 4.882358 8.266384 3.151920 43 H 7.552431 1.079887 9.794422 2.941808 8.485305 44 H 3.135258 8.549827 5.752513 8.770815 1.080467 45 H 9.158433 2.728218 11.316543 2.161789 9.692048 46 H 7.445137 4.029852 8.801560 2.146366 7.210330 47 H 10.962486 5.069657 13.168880 3.406335 11.133912 48 H 9.599542 5.890139 11.099461 3.406530 9.076011 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805987 6.151103 8.075792 7.530081 8.391203 33 H 5.786632 4.960732 6.884668 6.204602 7.063392 34 H 6.995747 6.429974 8.227307 7.750886 8.559066 35 H 6.180120 4.658268 7.120058 5.841364 6.973961 36 H 7.649667 6.346154 8.706546 7.581231 8.675799 37 H 6.462126 5.534647 7.555466 6.775219 7.690947 38 H 6.958593 5.260838 7.820153 6.350018 7.554610 39 H 8.744967 6.944598 9.631068 8.024017 9.310156 40 H 11.155487 10.227885 12.390975 11.559727 12.575291 41 H 11.163006 9.422688 12.094968 10.502534 11.794163 42 H 9.280995 8.591560 10.435826 9.826261 10.682578 43 H 2.917271 4.303917 4.247979 5.302295 5.277678 44 H 9.943399 8.441817 10.715135 9.332895 10.435060 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388685 3.331492 0.000000 34 H 9.937551 2.564122 1.782712 0.000000 35 H 8.222552 3.061683 4.264259 4.697649 0.000000 36 H 9.960128 2.503632 4.746085 4.523812 1.777639 37 H 9.003555 2.488676 4.907938 4.832002 1.774801 38 H 8.734644 4.038609 2.564730 3.506023 3.447965 39 H 10.467111 4.296935 4.513387 4.671075 3.444033 40 H 13.940328 4.520143 6.127557 4.696910 6.459994 41 H 12.944522 5.781678 6.577701 6.218664 5.487915 42 H 11.991101 4.678813 3.637613 2.535337 6.706597 43 H 6.619907 5.167465 4.629951 5.200431 5.930451 44 H 11.464936 6.865113 4.777785 5.186222 7.124162 45 H 4.587562 6.826818 5.993517 7.001152 6.635716 46 H 4.601497 5.589829 4.455413 5.929134 3.817601 47 H 2.673790 8.951776 7.780559 9.068206 8.134883 48 H 2.673132 8.066133 6.689251 8.290355 6.069883 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960494 4.799586 0.000000 39 H 3.088029 4.628119 2.393977 0.000000 40 H 4.983766 6.205706 5.989699 4.955669 0.000000 41 H 4.457547 6.227712 4.728972 2.502538 4.297241 42 H 6.207380 6.992195 4.582402 5.347815 4.209595 43 H 6.843344 5.656728 6.599124 8.271679 9.361406 44 H 7.147112 8.296639 3.769573 4.604005 6.602408 45 H 7.950038 6.661793 7.479958 9.249007 11.194628 46 H 5.529027 4.944577 4.338273 5.922166 9.465321 47 H 9.687230 8.461197 8.854954 10.690892 13.299169 48 H 7.836156 7.198834 6.441509 8.002419 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129752 0.000000 43 H 10.430330 7.506858 0.000000 44 H 5.508105 4.168238 9.338740 0.000000 45 H 11.601073 9.305256 2.268874 10.390887 0.000000 46 H 8.400488 8.012733 4.772830 7.647722 4.294946 47 H 13.148245 11.264210 4.704687 11.662984 2.461864 48 H 10.447033 10.245242 6.322077 9.321110 4.959179 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617846 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872284755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 0.000001 0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3154. 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 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000647 -0.000003160 -0.000001801 2 9 0.000000428 -0.000002424 -0.000000307 3 9 -0.000000336 0.000001246 0.000000163 4 8 -0.000000130 0.000001387 0.000000628 5 7 -0.000000105 -0.000001228 0.000003085 6 7 -0.000000073 -0.000000239 -0.000001380 7 7 -0.000000354 0.000000442 0.000004153 8 7 -0.000000174 -0.000001311 0.000005209 9 7 -0.000000550 0.000002704 -0.000000505 10 6 -0.000000178 0.000000082 0.000000189 11 6 0.000000265 -0.000000434 -0.000001613 12 6 0.000000245 -0.000001491 0.000001372 13 6 -0.000000202 0.000000245 0.000000406 14 6 -0.000000006 0.000001121 -0.000002671 15 6 0.000000353 -0.000001003 -0.000001936 16 6 0.000000410 -0.000000793 -0.000000298 17 6 -0.000000296 0.000001930 0.000000528 18 6 0.000000518 -0.000001213 -0.000001372 19 6 -0.000000083 -0.000000633 -0.000000216 20 6 -0.000000315 0.000002283 0.000000347 21 6 0.000000195 -0.000001923 0.000003533 22 6 0.000000392 -0.000002662 -0.000001887 23 6 -0.000000068 0.000000941 0.000000556 24 6 0.000000105 -0.000000290 -0.000001334 25 6 -0.000000180 0.000000012 0.000004733 26 6 0.000000255 -0.000001146 -0.000001763 27 6 -0.000000090 0.000001395 -0.000000771 28 6 0.000000144 -0.000000310 -0.000001676 29 6 -0.000000334 0.000002138 -0.000000639 30 6 -0.000000282 0.000001219 -0.000000731 31 6 -0.000000023 0.000002137 -0.000000918 32 1 0.000000301 -0.000001459 -0.000001961 33 1 0.000000103 -0.000001412 0.000001606 34 1 0.000000333 -0.000002598 0.000000926 35 1 -0.000000165 0.000001982 -0.000002448 36 1 -0.000000060 0.000001465 -0.000002799 37 1 0.000000163 0.000000625 -0.000004079 38 1 -0.000000344 0.000001551 0.000001809 39 1 -0.000000561 0.000002916 0.000000641 40 1 0.000000305 -0.000001624 -0.000000237 41 1 -0.000000584 0.000003482 0.000000678 42 1 0.000000257 -0.000003194 0.000003209 43 1 0.000000705 -0.000003728 -0.000001893 44 1 -0.000000607 0.000001090 0.000006079 45 1 0.000000515 -0.000002445 -0.000002077 46 1 -0.000000288 0.000001957 -0.000000601 47 1 0.000000261 -0.000001006 -0.000001733 48 1 -0.000000512 0.000003378 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001657 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 0.000000075 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 75 107 DE= -7.73D-12 DEPred=-2.89D-11 R= 2.67D-01 Trust test= 2.67D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00155 0.00163 0.00295 0.00456 0.00549 Eigenvalues --- 0.00621 0.00948 0.01270 0.01495 0.01522 Eigenvalues --- 0.01645 0.01836 0.01954 0.02093 0.02107 Eigenvalues --- 0.02148 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02202 0.02209 0.02211 0.02238 0.02265 Eigenvalues --- 0.02273 0.02275 0.02284 0.02319 0.02497 Eigenvalues --- 0.02517 0.02670 0.02794 0.03041 0.04122 Eigenvalues --- 0.04891 0.05179 0.05330 0.05642 0.05695 Eigenvalues --- 0.05721 0.05855 0.06779 0.07006 0.07047 Eigenvalues --- 0.07830 0.08472 0.08728 0.09268 0.12334 Eigenvalues --- 0.14641 0.14864 0.15417 0.15941 0.15984 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16024 0.16061 0.16096 0.16324 0.17264 Eigenvalues --- 0.17606 0.19433 0.20523 0.21223 0.22035 Eigenvalues --- 0.22493 0.22766 0.23290 0.23870 0.24079 Eigenvalues --- 0.24326 0.24548 0.24901 0.24978 0.25212 Eigenvalues --- 0.25287 0.25858 0.25980 0.27171 0.27930 Eigenvalues --- 0.28358 0.29304 0.29746 0.31257 0.31945 Eigenvalues --- 0.32725 0.33952 0.34076 0.34279 0.34572 Eigenvalues --- 0.34574 0.34682 0.34778 0.35167 0.35250 Eigenvalues --- 0.35470 0.35527 0.35572 0.35603 0.35675 Eigenvalues --- 0.35707 0.35743 0.36023 0.36111 0.36536 Eigenvalues --- 0.37108 0.40411 0.40949 0.42253 0.42539 Eigenvalues --- 0.43008 0.43496 0.44377 0.45969 0.46282 Eigenvalues --- 0.46799 0.46951 0.47339 0.47519 0.47677 Eigenvalues --- 0.48111 0.49767 0.50185 0.50373 0.52784 Eigenvalues --- 0.52963 0.53339 0.55103 0.56593 0.60647 Eigenvalues --- 0.63723 0.67308 1.30425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.72815663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47066 0.52934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 -0.00000 0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 -0.00000 0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 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0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14114 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.695494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554398 2.612614 2 9 0 -3.554109 -0.918774 1.742597 3 9 0 -6.940540 -0.985270 -1.485667 4 8 0 -0.784112 0.303328 -1.225316 5 7 0 -2.199478 2.004262 0.782268 6 7 0 1.568153 -1.038741 0.239112 7 7 0 -1.991295 2.741570 -0.328045 8 7 0 -3.824369 3.467276 0.764455 9 7 0 8.693703 0.786768 -1.728510 10 6 0 -1.506140 -0.181081 -0.119018 11 6 0 -0.868128 -1.540058 0.288625 12 6 0 -1.384167 0.833174 1.043667 13 6 0 -2.976524 -0.397994 -0.489642 14 6 0 -0.782417 -2.491860 -0.907165 15 6 0 0.497504 -1.352352 0.898672 16 6 0 -3.934371 -0.761375 0.455042 17 6 0 -3.421652 -0.240888 -1.802850 18 6 0 2.667401 -0.934169 1.067755 19 6 0 -5.270291 -0.964692 0.156675 20 6 0 -4.753936 -0.436077 -2.156034 21 6 0 -3.301382 2.439507 1.411893 22 6 0 2.413732 -1.176021 2.390428 23 6 0 -5.653376 -0.794669 -1.165184 24 6 0 3.972000 -0.574267 0.481007 25 6 0 -2.989408 3.607826 -0.293980 26 6 0 5.156435 -0.667217 1.223933 27 6 0 4.031455 -0.129892 -0.846064 28 6 0 6.373263 -0.316024 0.661485 29 6 0 5.243967 0.222298 -1.419657 30 6 0 6.418305 0.131022 -0.664599 31 6 0 7.678722 0.494264 -1.254018 32 1 0 -1.521192 -1.971812 1.054337 33 1 0 -0.339212 1.142128 1.125830 34 1 0 -1.713625 0.407229 1.991264 35 1 0 -0.121850 -2.072995 -1.666969 36 1 0 -1.771668 -2.649980 -1.342642 37 1 0 -0.383965 -3.456940 -0.587196 38 1 0 -1.023637 1.239243 -1.343982 39 1 0 -2.696358 0.033158 -2.559914 40 1 0 -5.980226 -1.242356 0.925475 41 1 0 -5.096626 -0.315115 -3.176447 42 1 0 -3.668957 1.986790 2.322325 43 1 0 3.092680 -1.145356 3.229622 44 1 0 -3.111396 4.364573 -1.055468 45 1 0 5.134128 -1.027957 2.246498 46 1 0 3.114016 -0.062604 -1.418718 47 1 0 7.287989 -0.391102 1.238493 48 1 0 5.287320 0.568434 -2.446213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533259 4.239683 6.295226 0.000000 5 N 4.974389 3.361754 6.046363 2.987780 0.000000 6 N 2.561299 5.339702 8.681911 3.078774 4.873389 7 N 5.886105 4.486430 6.302734 2.864858 1.348984 8 N 7.043128 4.501914 5.882069 4.817979 2.186549 9 N 9.345894 12.843922 15.736221 9.503468 11.244896 10 C 3.802844 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569192 2.875147 6.370051 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827082 14 C 3.953738 4.144648 6.366078 2.813236 5.007729 15 C 1.744948 4.161221 7.819483 2.982472 4.307449 16 C 5.222680 1.351728 3.585183 3.725765 3.281110 17 C 6.218360 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258021 9.941584 4.324640 5.692309 19 C 6.533478 2.337207 2.342529 4.862466 4.316937 20 C 7.371675 4.107542 2.352072 4.143966 4.595012 21 C 5.818000 3.383974 5.776541 4.225491 1.341662 22 C 1.715563 6.008410 10.127335 5.048592 5.829416 23 C 7.477915 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638888 11.095957 5.128578 6.695275 25 C 7.008508 4.995662 6.174795 4.080493 2.086557 26 C 4.699585 8.729596 12.400802 6.498528 7.838451 27 C 4.972455 8.053836 11.023858 4.849866 6.784586 28 C 6.074763 10.004240 13.502426 7.427761 8.882016 29 C 6.290039 9.418493 12.244377 6.031755 7.964216 30 C 6.756564 10.312405 13.430525 7.226265 8.936925 31 C 8.190395 11.711228 14.695765 8.465037 10.198303 32 H 2.790084 2.390678 6.065824 3.303992 4.042679 33 H 3.267964 3.868239 7.411024 2.535628 2.078918 34 H 3.213925 2.281995 6.430299 3.349802 2.061125 35 H 4.399210 4.973707 6.907282 2.506104 5.190311 36 H 4.819708 3.961422 5.432214 3.116257 5.134222 37 H 3.893100 4.681883 7.064352 3.834961 5.915762 38 H 5.159792 4.537321 6.322837 0.973340 2.547311 39 H 6.417855 4.489265 4.494917 2.347515 3.911818 40 H 6.950555 2.580395 2.608045 5.832207 4.985488 41 H 8.324260 5.190448 2.589954 4.773590 5.426270 42 H 5.674305 2.965059 5.834141 4.872590 2.128720 43 H 2.451872 6.814865 11.087159 6.080680 6.626958 44 H 7.964914 5.994907 6.593044 4.683888 3.127289 45 H 4.425597 8.703522 12.638373 6.989376 8.069702 46 H 4.903157 7.429052 10.097024 3.920040 6.111423 47 H 6.776310 10.866630 14.499142 8.468259 9.795812 48 H 7.116035 9.895896 12.363543 6.198641 8.278697 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614295 10.952248 13.042320 0.000000 10 C 3.211715 2.970009 4.411940 10.371306 0.000000 11 C 2.487817 4.469243 5.834310 10.045475 1.555652 12 C 3.587139 2.427380 3.601532 10.452300 1.547717 13 C 4.647120 3.294488 4.151134 11.795450 1.531810 14 C 2.991769 5.402366 6.896309 10.060858 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534197 16 C 5.513739 4.081592 4.241383 12.908636 2.561756 17 C 5.450168 3.621606 4.528103 12.159088 2.551089 18 C 1.380554 6.096127 7.849062 6.862728 4.403863 19 C 6.839342 4.972238 4.701322 14.199108 3.854723 20 C 6.787395 4.590335 4.962814 13.509889 3.842218 21 C 6.098031 2.198853 1.322498 12.509026 3.526196 22 C 2.315601 6.491678 7.944678 7.762488 4.759477 23 C 7.360849 5.159130 5.023241 14.444963 4.320940 24 C 2.460230 6.870970 8.786227 5.387843 5.524911 25 C 6.530401 1.322040 1.355434 12.104186 4.072654 26 C 3.739475 8.069604 9.897473 4.831486 6.813937 27 C 2.841034 6.692321 8.789048 4.832756 5.585354 28 C 4.877479 8.960686 10.877300 3.508941 7.919115 29 C 4.225322 7.738693 9.875978 3.509230 6.886096 30 C 5.070406 8.811902 10.866699 2.596025 7.949333 31 C 6.474458 9.970810 12.051313 1.157967 9.279332 32 H 3.328552 4.934364 5.913741 10.940661 2.140959 33 H 3.029933 2.720542 4.205143 9.479825 2.159224 34 H 3.991357 3.302339 3.914612 11.058627 2.200556 35 H 2.749352 5.335502 7.093312 9.268010 2.809226 36 H 4.031432 5.490579 6.787802 11.021984 2.768253 37 H 3.215779 6.408759 7.849083 10.085421 3.494241 38 H 3.796415 2.055597 4.153762 9.735465 1.936663 39 H 5.212443 3.579644 4.910907 11.445202 2.724058 40 H 7.582254 5.775340 5.182111 15.049424 4.715371 41 H 7.523892 5.205747 5.608549 13.909847 4.717778 42 H 6.396947 3.226252 2.154750 13.064635 3.916324 43 H 3.358377 7.322021 8.671735 7.725777 5.769953 44 H 7.264290 2.101882 2.150719 12.353705 4.910881 45 H 4.092175 8.462226 10.132040 5.635999 7.099720 46 H 2.467983 5.925974 8.085016 5.652460 4.800948 47 H 5.842494 9.918306 11.772693 3.488053 8.900767 48 H 4.860678 7.885898 10.086354 3.488010 7.220021 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845126 4.493058 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670710 4.420326 5.879358 4.269420 2.216285 19 C 4.441565 4.372761 2.449539 4.858499 5.828233 20 C 4.721719 4.817098 2.436700 4.643154 6.143973 21 C 4.797853 2.528162 3.431149 6.003464 5.391949 22 C 3.914168 4.502741 6.160762 4.777125 2.434822 23 C 5.056457 5.074942 2.789130 5.164617 6.511822 24 C 4.939292 5.566508 7.018206 5.311183 3.584967 25 C 5.598212 3.473441 4.010617 6.515595 6.179348 26 C 6.158897 6.712909 8.315878 6.568170 4.720258 27 C 5.223218 5.816145 7.022157 5.362461 4.126418 28 C 7.353573 7.851398 9.420739 7.641903 5.971162 29 C 6.586488 7.097415 8.296153 6.629223 5.512085 30 C 7.536130 8.018090 9.411337 7.667382 6.300802 31 C 8.920026 9.355757 10.719826 8.979316 7.721008 32 H 1.095088 2.808351 2.641735 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897964 4.203898 3.029682 35 H 2.159930 4.169750 3.512960 1.090458 2.735954 36 H 2.170102 4.239928 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764322 3.749630 39 H 3.732506 3.917610 2.133169 3.573578 4.907362 40 H 5.160209 5.044359 3.426038 5.651287 6.478719 41 H 5.602446 5.736748 3.423540 5.338563 6.998339 42 H 4.941583 2.861129 3.751509 6.230572 5.525943 43 H 4.949066 5.360517 7.157284 5.826016 3.494440 44 H 6.457825 4.456508 4.797957 7.242707 7.037474 45 H 6.334240 6.884677 8.582889 6.862515 4.839437 46 H 4.577703 5.205710 6.170117 4.620082 3.725571 47 H 8.291237 8.760314 10.408973 8.610952 6.866598 48 H 7.057947 7.533796 8.547120 6.969632 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400277 4.187308 6.864873 4.128044 4.807183 22 C 6.649516 7.246362 1.368322 8.004907 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908627 7.745530 1.475054 9.256218 9.116745 25 C 4.532540 4.156456 7.381296 5.129663 4.788942 26 C 9.123749 9.106412 2.508176 10.485425 10.473445 27 C 8.096050 7.515089 2.483991 9.392809 8.887793 28 C 10.319315 10.100443 3.778965 11.672530 11.478998 29 C 9.419341 8.686445 3.763419 10.697822 10.046580 30 C 10.451213 9.912552 4.266728 11.768533 11.285608 31 C 11.805145 11.138221 5.704770 13.107081 12.500006 32 H 2.765455 3.843354 4.315227 3.984449 4.807869 33 H 4.122917 4.471167 3.654326 5.449174 5.722862 34 H 2.942334 4.211023 4.673928 4.230574 5.211021 35 H 4.556160 3.776741 4.068852 5.573191 4.937095 36 H 3.387592 2.956004 5.334731 4.162753 3.802222 37 H 4.577959 4.587848 4.291162 5.535416 5.539269 38 H 3.963752 2.855140 4.915684 5.014317 4.169084 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333107 4.694761 7.089103 3.995692 5.206071 43 H 7.564732 8.281326 2.213398 8.911506 9.543467 44 H 5.406872 4.676014 8.122760 5.876323 5.191861 45 H 9.247597 9.498319 2.735503 10.612413 10.840038 46 H 7.326596 6.549374 2.672384 8.578592 7.911244 47 H 11.255766 11.134125 4.655525 12.617834 12.511307 48 H 9.758342 8.770126 4.633547 10.981286 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833162 0.000000 23 C 4.757425 8.824174 0.000000 24 C 7.927891 2.536966 9.767619 0.000000 25 C 2.091005 7.699686 5.218974 8.157923 0.000000 26 C 9.012309 3.023575 11.071410 1.401236 9.323883 27 C 8.091395 3.766470 9.712864 1.400757 7.972945 28 C 10.087359 4.405306 12.173983 2.421843 10.196525 29 C 9.271282 4.947956 10.947650 2.421763 8.973149 30 C 10.203589 5.203667 12.117465 2.791819 10.036463 31 C 11.465327 6.617549 13.394554 4.229877 11.154593 32 H 4.770393 4.231081 4.835999 5.697104 5.925030 33 H 3.246456 3.814672 6.102480 4.684907 3.888325 34 H 2.643254 4.438591 5.189351 5.964105 4.134463 35 H 6.320719 4.867875 5.699446 4.860000 6.509971 36 H 5.985847 5.798788 4.305964 6.373697 6.460861 37 H 6.875737 4.679311 5.931985 5.331538 7.535597 38 H 3.771419 5.620927 5.059965 5.619234 3.252222 39 H 4.683142 7.216718 3.372613 7.354126 4.242475 40 H 4.579183 8.521093 2.162894 9.984524 5.827206 41 H 5.644795 9.388117 2.141289 9.781826 5.304569 42 H 1.081180 6.856174 4.882331 8.266420 3.151920 43 H 7.552443 1.079887 9.794427 2.941807 8.485299 44 H 3.135258 8.549820 5.752519 8.770827 1.080467 45 H 9.158476 2.728221 11.316547 2.161789 9.692077 46 H 7.445149 4.029849 8.801554 2.146366 7.210332 47 H 10.962536 5.069658 13.168882 3.406335 11.133948 48 H 9.599567 5.890138 11.099455 3.406530 9.076025 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151104 8.075790 7.530082 8.391201 33 H 5.786664 4.960759 6.884703 6.204633 7.063427 34 H 6.995781 6.429998 8.227343 7.750914 8.559099 35 H 6.180115 4.658270 7.120052 5.841363 6.973956 36 H 7.649658 6.346155 8.706537 7.581230 8.675793 37 H 6.462103 5.534636 7.555441 6.775204 7.690926 38 H 6.958596 5.260837 7.820159 6.350020 7.554615 39 H 8.744963 6.944591 9.631063 8.024009 9.310149 40 H 11.155495 10.227888 12.390984 11.559730 12.575296 41 H 11.163000 9.422678 12.094961 10.502523 11.794154 42 H 9.281043 8.591588 10.435877 9.826295 10.682624 43 H 2.917274 4.303914 4.247981 5.302292 5.277677 44 H 9.943420 8.441824 10.715161 9.332908 10.435082 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388723 3.331487 0.000000 34 H 9.937586 2.564118 1.782712 0.000000 35 H 8.222547 3.061683 4.264269 4.697652 0.000000 36 H 9.960121 2.503629 4.746090 4.523807 1.777639 37 H 9.003532 2.488679 4.907941 4.832003 1.774801 38 H 8.734652 4.038609 2.564730 3.506023 3.447964 39 H 10.467105 4.296944 4.513387 4.671072 3.444027 40 H 13.940334 4.520144 6.127556 4.696906 6.459977 41 H 12.944511 5.781688 6.577700 6.218659 5.487902 42 H 11.991150 4.678805 3.637617 2.535338 6.706586 43 H 6.619906 5.167466 4.629946 5.200444 5.930457 44 H 11.464963 6.865114 4.777784 5.186223 7.124156 45 H 4.587562 6.826814 5.993548 7.001187 6.635709 46 H 4.601497 5.589832 4.455433 5.929152 3.817608 47 H 2.673790 8.951772 7.780597 9.068244 8.134875 48 H 2.673132 8.066134 6.689280 8.290381 6.069883 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960506 4.799587 0.000000 39 H 3.088046 4.628126 2.393978 0.000000 40 H 4.983746 6.205699 5.989703 4.955669 0.000000 41 H 4.457553 6.227717 4.728974 2.502537 4.297242 42 H 6.207360 6.992187 4.582396 5.347792 4.209577 43 H 6.843346 5.656729 6.599108 8.271673 9.361417 44 H 7.147117 8.296639 3.769571 4.603995 6.602421 45 H 7.950026 6.661767 7.479960 9.249004 11.194639 46 H 5.529034 4.944574 4.338268 5.922157 9.465321 47 H 9.687218 8.461169 8.854961 10.690888 13.299179 48 H 7.836158 7.198823 6.441512 8.002410 11.899783 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430329 7.506881 0.000000 44 H 5.508100 4.168238 9.338730 0.000000 45 H 11.601069 9.305308 2.268882 10.390911 0.000000 46 H 8.400477 8.012749 4.772826 7.647719 4.294946 47 H 13.148238 11.264268 4.704690 11.663015 2.461864 48 H 10.447020 10.245271 6.322074 9.321120 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869276668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000597 -0.000003183 -0.000001940 2 9 0.000000417 -0.000002414 -0.000000301 3 9 -0.000000187 0.000001274 0.000000251 4 8 -0.000000246 0.000001379 0.000000622 5 7 0.000000070 -0.000001176 0.000002998 6 7 -0.000000006 -0.000000138 -0.000001407 7 7 -0.000000409 0.000000253 0.000003654 8 7 0.000000009 -0.000001224 0.000005127 9 7 -0.000000383 0.000002791 -0.000000576 10 6 0.000000059 0.000000020 0.000000132 11 6 0.000000234 -0.000000456 -0.000001582 12 6 0.000000179 -0.000001491 0.000001397 13 6 -0.000000004 0.000000370 0.000000211 14 6 0.000000017 0.000001039 -0.000002768 15 6 0.000000339 -0.000001076 -0.000001713 16 6 0.000000097 -0.000000899 0.000000019 17 6 -0.000000415 0.000001909 0.000000351 18 6 0.000000277 -0.000001121 -0.000001556 19 6 0.000000028 -0.000000596 -0.000000107 20 6 -0.000000375 0.000002240 0.000000512 21 6 -0.000000091 -0.000001855 0.000003757 22 6 0.000000531 -0.000002799 -0.000001766 23 6 -0.000000146 0.000000991 0.000000175 24 6 0.000000139 -0.000000315 -0.000001337 25 6 -0.000000304 0.000000054 0.000005118 26 6 0.000000337 -0.000001115 -0.000001681 27 6 -0.000000125 0.000001331 -0.000000882 28 6 0.000000146 -0.000000276 -0.000001654 29 6 -0.000000139 0.000002107 -0.000000542 30 6 -0.000000062 0.000001311 -0.000000991 31 6 -0.000000517 0.000002003 -0.000000657 32 1 0.000000324 -0.000001428 -0.000001996 33 1 0.000000135 -0.000001420 0.000001570 34 1 0.000000323 -0.000002600 0.000000976 35 1 -0.000000163 0.000002006 -0.000002405 36 1 -0.000000070 0.000001483 -0.000002797 37 1 0.000000141 0.000000671 -0.000004047 38 1 -0.000000385 0.000001547 0.000001833 39 1 -0.000000480 0.000002886 0.000000669 40 1 0.000000275 -0.000001595 -0.000000251 41 1 -0.000000569 0.000003460 0.000000723 42 1 0.000000316 -0.000003145 0.000003277 43 1 0.000000721 -0.000003747 -0.000001867 44 1 -0.000000547 0.000001011 0.000006056 45 1 0.000000496 -0.000002386 -0.000002111 46 1 -0.000000287 0.000001933 -0.000000568 47 1 0.000000235 -0.000000972 -0.000001744 48 1 -0.000000534 0.000003359 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000060 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 75 108 DE= 1.41D-11 DEPred=-2.70D-11 R=-5.23D-01 Trust test=-5.23D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00144 0.00237 0.00325 0.00459 0.00560 Eigenvalues --- 0.00615 0.00946 0.01276 0.01497 0.01522 Eigenvalues --- 0.01644 0.01836 0.01949 0.02092 0.02108 Eigenvalues --- 0.02148 0.02154 0.02184 0.02189 0.02201 Eigenvalues --- 0.02203 0.02210 0.02211 0.02237 0.02265 Eigenvalues --- 0.02273 0.02276 0.02284 0.02317 0.02496 Eigenvalues --- 0.02515 0.02679 0.02799 0.03042 0.04126 Eigenvalues --- 0.04902 0.05171 0.05331 0.05641 0.05696 Eigenvalues --- 0.05720 0.05857 0.06812 0.07037 0.07088 Eigenvalues --- 0.07820 0.08489 0.08716 0.09256 0.12353 Eigenvalues --- 0.14248 0.14829 0.15412 0.15942 0.15984 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16025 0.16061 0.16093 0.16328 0.17214 Eigenvalues --- 0.17558 0.19379 0.20473 0.21049 0.22036 Eigenvalues --- 0.22471 0.22750 0.23295 0.23892 0.24069 Eigenvalues --- 0.24326 0.24571 0.24904 0.24986 0.25220 Eigenvalues --- 0.25320 0.25881 0.25985 0.27164 0.27880 Eigenvalues --- 0.28333 0.29297 0.29767 0.31196 0.31899 Eigenvalues --- 0.32616 0.33952 0.34096 0.34298 0.34572 Eigenvalues --- 0.34575 0.34689 0.34781 0.35151 0.35254 Eigenvalues --- 0.35470 0.35526 0.35557 0.35604 0.35664 Eigenvalues --- 0.35709 0.35748 0.36014 0.36108 0.36563 Eigenvalues --- 0.37121 0.40457 0.40822 0.42298 0.42508 Eigenvalues --- 0.42972 0.43476 0.44352 0.45955 0.46295 Eigenvalues --- 0.46802 0.46966 0.47346 0.47525 0.47677 Eigenvalues --- 0.48089 0.49687 0.50209 0.50388 0.52747 Eigenvalues --- 0.52945 0.53334 0.55092 0.56594 0.60633 Eigenvalues --- 0.63716 0.67405 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.64199674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44498633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91152 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89927 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 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0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000065 0.000004 NO Predicted change in Energy=-3.670657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755220 -1.554491 2.612590 2 9 0 -3.554089 -0.918714 1.742617 3 9 0 -6.940573 -0.985242 -1.485590 4 8 0 -0.784124 0.303272 -1.225371 5 7 0 -2.199422 2.004260 0.782220 6 7 0 1.568138 -1.038756 0.239104 7 7 0 -1.991273 2.741535 -0.328122 8 7 0 -3.824266 3.467327 0.764456 9 7 0 8.693673 0.786903 -1.728439 10 6 0 -1.506137 -0.181107 -0.119051 11 6 0 -0.868141 -1.540089 0.288603 12 6 0 -1.384123 0.833164 1.043616 13 6 0 -2.976531 -0.398005 -0.489645 14 6 0 -0.782437 -2.491900 -0.907180 15 6 0 0.497491 -1.352393 0.898654 16 6 0 -3.934369 -0.761343 0.455065 17 6 0 -3.421677 -0.240930 -1.802850 18 6 0 2.667385 -0.934203 1.067751 19 6 0 -5.270298 -0.964645 0.156725 20 6 0 -4.753970 -0.436107 -2.156008 21 6 0 -3.301277 2.439557 1.411893 22 6 0 2.413718 -1.176099 2.390416 23 6 0 -5.653400 -0.794654 -1.165133 24 6 0 3.971982 -0.574269 0.481017 25 6 0 -2.989355 3.607825 -0.294026 26 6 0 5.156418 -0.667244 1.223938 27 6 0 4.031433 -0.129835 -0.846034 28 6 0 6.373244 -0.316018 0.661505 29 6 0 5.243942 0.222390 -1.419611 30 6 0 6.418281 0.131089 -0.664558 31 6 0 7.678695 0.494368 -1.253961 32 1 0 -1.521211 -1.971829 1.054317 33 1 0 -0.339160 1.142101 1.125748 34 1 0 -1.713564 0.407238 1.991227 35 1 0 -0.121852 -2.073054 -1.666979 36 1 0 -1.771687 -2.650001 -1.342667 37 1 0 -0.384010 -3.456986 -0.587200 38 1 0 -1.023644 1.239186 -1.344051 39 1 0 -2.696390 0.033081 -2.559933 40 1 0 -5.980226 -1.242274 0.925543 41 1 0 -5.096674 -0.315169 -3.176419 42 1 0 -3.668819 1.986875 2.322355 43 1 0 3.092665 -1.145455 3.229612 44 1 0 -3.111358 4.364555 -1.055528 45 1 0 5.134114 -1.028031 2.246486 46 1 0 3.113993 -0.062526 -1.418683 47 1 0 7.287971 -0.391115 1.238508 48 1 0 5.287292 0.568574 -2.446151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441982 0.000000 3 F 8.737526 4.679105 0.000000 4 O 4.533299 4.239683 6.295224 0.000000 5 N 4.974422 3.361736 6.046371 2.987784 0.000000 6 N 2.561299 5.339679 8.681912 3.078776 4.873339 7 N 5.886157 4.486399 6.302711 2.864854 1.348984 8 N 7.043149 4.501906 5.882129 4.818000 2.186549 9 N 9.345892 12.843871 15.736236 9.503453 11.244771 10 C 3.802865 2.864259 5.661021 1.407078 2.463486 11 C 2.834859 3.116822 6.350594 2.386871 3.818164 12 C 3.569225 2.875140 6.370056 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416553 2.827086 14 C 3.953720 4.144682 6.366099 2.813224 5.007731 15 C 1.744948 4.161208 7.819477 2.982490 4.307438 16 C 5.222666 1.351728 3.585183 3.725764 3.281103 17 C 6.218362 3.612100 3.610717 2.754328 3.635570 18 C 2.535283 6.257988 9.941580 4.324658 5.692267 19 C 6.533457 2.337207 2.342529 4.862464 4.316934 20 C 7.371667 4.107542 2.352072 4.143965 4.595029 21 C 5.818013 3.383974 5.776601 4.225510 1.341662 22 C 1.715563 6.008378 10.127320 5.048628 5.829412 23 C 7.477898 3.588525 1.340086 4.991886 4.853460 24 C 3.981457 7.638850 11.095959 5.128585 6.695205 25 C 7.008549 4.995638 6.174804 4.080504 2.086556 26 C 4.699585 8.729558 12.400800 6.498542 7.838394 27 C 4.972454 8.053794 11.023868 4.849853 6.784477 28 C 6.074762 10.004198 13.502429 7.427767 8.881940 29 C 6.290038 9.418448 12.244392 6.031737 7.964093 30 C 6.756563 10.312359 13.430535 7.226258 8.936820 31 C 8.190393 11.711179 14.695778 8.465024 10.198186 32 H 2.790076 2.390690 6.065803 3.303991 4.042684 33 H 3.268023 3.868236 7.411027 2.535624 2.078919 34 H 3.213933 2.281992 6.430310 3.349802 2.061125 35 H 4.399190 4.973740 6.907329 2.506101 5.190314 36 H 4.819695 3.961476 5.432240 3.116225 5.134224 37 H 3.893069 4.681909 7.064357 3.834957 5.915762 38 H 5.159845 4.537313 6.322828 0.973340 2.547316 39 H 6.417865 4.489265 4.494917 2.347514 3.911842 40 H 6.950528 2.580396 2.608045 5.832206 4.985480 41 H 8.324254 5.190448 2.589954 4.773588 5.426292 42 H 5.674297 2.965082 5.834235 4.872612 2.128720 43 H 2.451872 6.814829 11.087139 6.080721 6.626961 44 H 7.964962 5.994877 6.593039 4.683896 3.127288 45 H 4.425597 8.703488 12.638366 6.989399 8.069673 46 H 4.903155 7.429010 10.097038 3.920012 6.111298 47 H 6.776310 10.866588 14.499143 8.468269 9.795746 48 H 7.116034 9.895848 12.363563 6.198611 8.278554 6 7 8 9 10 6 N 0.000000 7 N 5.223193 0.000000 8 N 7.046900 2.253966 0.000000 9 N 7.614296 10.952147 13.042162 0.000000 10 C 3.211698 2.970000 4.411958 10.371273 0.000000 11 C 2.487818 4.469236 5.834323 10.045478 1.555651 12 C 3.587084 2.427380 3.601533 10.452196 1.547717 13 C 4.647112 3.294470 4.151170 11.795434 1.531810 14 C 2.991788 5.402354 6.896338 10.060898 2.546498 15 C 1.296017 4.945621 6.474975 8.868800 2.534198 16 C 5.513727 4.081563 4.241403 12.908610 2.561756 17 C 5.450171 3.621598 4.528168 12.159099 2.551089 18 C 1.380554 6.096113 7.849011 6.862728 4.403855 19 C 6.839334 4.972208 4.701353 14.199093 3.854723 20 C 6.787400 4.590324 4.962888 13.509910 3.842218 21 C 6.097976 2.198853 1.322498 12.508868 3.526216 22 C 2.315602 6.491706 7.944658 7.762486 4.759485 23 C 7.360848 5.159108 5.023299 14.444970 4.320940 24 C 2.460231 6.870929 8.786144 5.387843 5.524894 25 C 6.530366 1.322040 1.355434 12.104060 4.072659 26 C 3.739474 8.069581 9.897398 4.831485 6.813926 27 C 2.841036 6.692233 8.788928 4.832755 5.585322 28 C 4.877480 8.960643 10.877200 3.508940 7.919097 29 C 4.225324 7.738589 9.875837 3.509230 6.886061 30 C 5.070407 8.811822 10.866570 2.596024 7.949305 31 C 6.474459 9.970717 12.051166 1.157967 9.279301 32 H 3.328554 4.934358 5.913755 10.940667 2.140958 33 H 3.029862 2.720552 4.205136 9.479696 2.159222 34 H 3.991291 3.302339 3.914611 11.058510 2.200557 35 H 2.749362 5.335498 7.093346 9.268043 2.809233 36 H 4.031444 5.490554 6.787839 11.022018 2.768247 37 H 3.215820 6.408750 7.849105 10.085502 3.494240 38 H 3.796411 2.055594 4.153781 9.735429 1.936662 39 H 5.212451 3.579650 4.910978 11.445225 2.724057 40 H 7.582244 5.775306 5.182129 15.049402 4.715372 41 H 7.523902 5.205742 5.608635 13.909884 4.717778 42 H 6.396883 3.226252 2.154751 13.064459 3.916351 43 H 3.358378 7.322061 8.671717 7.725773 5.769964 44 H 7.264264 2.101881 2.150719 12.353589 4.910882 45 H 4.092173 8.462232 10.131990 5.635998 7.099717 46 H 2.467985 5.925860 8.084887 5.652460 4.800907 47 H 5.842494 9.918275 11.772600 3.488052 8.900753 48 H 4.860680 7.885766 10.086191 3.488010 7.219979 11 12 13 14 15 11 C 0.000000 12 C 2.543346 0.000000 13 C 2.520979 2.530301 0.000000 14 C 1.530746 3.901753 3.061500 0.000000 15 C 1.507429 2.887585 3.860966 2.489523 0.000000 16 C 3.167951 3.064735 1.393537 3.845155 4.493050 17 C 3.547187 3.661649 1.395470 3.582552 4.888083 18 C 3.670710 4.420281 5.879351 4.269431 2.216284 19 C 4.441567 4.372762 2.449539 4.858529 5.828224 20 C 4.721712 4.817106 2.436700 4.643159 6.143971 21 C 4.797866 2.528163 3.431189 6.003492 5.391933 22 C 3.914167 4.502733 6.160760 4.777120 2.434822 23 C 5.056454 5.074947 2.789130 5.164637 6.511817 24 C 4.939294 5.566440 7.018197 5.311205 3.584967 25 C 5.598216 3.473442 4.010623 6.515603 6.179348 26 C 6.158897 6.712855 8.315871 6.568183 4.720258 27 C 5.223222 5.816046 7.022143 5.362503 4.126419 28 C 7.353574 7.851329 9.420730 7.641924 5.971163 29 C 6.586492 7.097308 8.296138 6.629268 5.512086 30 C 7.536133 8.017997 9.411325 7.667417 6.300802 31 C 8.920029 9.355657 10.719811 8.979354 7.721008 32 H 1.095088 2.808361 2.641722 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187511 2.640844 34 H 2.721351 1.089914 2.897970 4.203898 3.029651 35 H 2.159930 4.169743 3.512990 1.090458 2.735948 36 H 2.170102 4.239928 2.692728 1.092365 3.443323 37 H 2.162385 4.697358 4.010991 1.092027 2.722887 38 H 3.227090 2.448623 2.687782 3.764311 3.749649 39 H 3.732494 3.917619 2.133168 3.573561 4.907366 40 H 5.160214 5.044358 3.426038 5.651323 6.478709 41 H 5.602436 5.736758 3.423540 5.338562 6.998338 42 H 4.941602 2.861130 3.751567 6.230612 5.525919 43 H 4.949066 5.360517 7.157282 5.826008 3.494440 44 H 6.457827 4.456508 4.797955 7.242710 7.037479 45 H 6.334238 6.884647 8.582885 6.862514 4.839436 46 H 4.577708 5.205596 6.170101 4.620136 3.725573 47 H 8.291237 8.760254 10.408965 8.610967 6.866598 48 H 7.057952 7.533675 8.547102 6.969687 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632377 6.767397 0.000000 19 C 1.383851 2.789462 7.989850 0.000000 20 C 2.755944 1.392055 8.106616 2.427897 0.000000 21 C 3.400307 4.187371 6.864810 4.128084 4.807252 22 C 6.649497 7.246369 1.368322 8.004885 8.520171 23 C 2.362461 2.386186 8.616305 1.386713 1.385411 24 C 7.908607 7.745539 1.475054 9.256204 9.116755 25 C 4.532529 4.156484 7.381270 5.129655 4.788969 26 C 9.123729 9.106421 2.508176 10.485409 10.473454 27 C 8.096028 7.515098 2.483990 9.392797 8.887809 28 C 10.319293 10.100453 3.778965 11.672514 11.479010 29 C 9.419317 8.686455 3.763419 10.697810 10.046598 30 C 10.451190 9.912562 4.266728 11.768518 11.285625 31 C 11.805119 11.138232 5.704769 13.107066 12.500025 32 H 2.765450 3.843330 4.315227 3.984438 4.807843 33 H 4.122916 4.471171 3.654273 5.449174 5.722867 34 H 2.942338 4.211033 4.673862 4.230582 5.211033 35 H 4.556199 3.776769 4.068854 5.573236 4.937130 36 H 3.387635 2.955988 5.334739 4.162798 3.802218 37 H 4.577976 4.587837 4.291190 5.535432 5.539262 38 H 3.963743 2.855136 4.915700 5.014306 4.169078 39 H 3.354686 1.083650 6.547199 3.873072 2.148703 40 H 2.153642 3.872079 8.654265 1.082662 3.413147 41 H 3.838971 2.167445 8.869994 3.400266 1.083194 42 H 3.333165 4.694839 7.089021 3.995768 5.206163 43 H 7.564711 8.281334 2.213398 8.911480 9.543466 44 H 5.406853 4.676032 8.122747 5.876304 5.191877 45 H 9.247578 9.498327 2.735503 10.612394 10.840043 46 H 7.326574 6.549382 2.672384 8.578582 7.911261 47 H 11.255744 11.134136 4.655525 12.617817 12.511319 48 H 9.758318 8.770135 4.633547 10.981276 10.095568 21 22 23 24 25 21 C 0.000000 22 C 6.833129 0.000000 23 C 4.757485 8.824162 0.000000 24 C 7.927798 2.536965 9.767619 0.000000 25 C 2.091006 7.699698 5.218983 8.157868 0.000000 26 C 9.012222 3.023575 11.071408 1.401236 9.323843 27 C 8.091270 3.766468 9.712869 1.400757 7.972846 28 C 10.087251 4.405306 12.173983 2.421843 10.196461 29 C 9.271139 4.947954 10.947658 2.421763 8.973031 30 C 10.203455 5.203666 12.117470 2.791819 10.036364 31 C 11.465179 6.617547 13.394560 4.229876 11.154477 32 H 4.770412 4.231077 4.835979 5.697106 5.925032 33 H 3.246446 3.814679 6.102483 4.684822 3.888327 34 H 2.643253 4.438554 5.189361 5.964019 4.134463 35 H 6.320748 4.867864 5.699490 4.860013 6.509988 36 H 5.985888 5.798785 4.305988 6.373714 6.460863 37 H 6.875758 4.679308 5.931990 5.331586 7.535604 38 H 3.771436 5.620971 5.059956 5.619233 3.252233 39 H 4.683205 7.216736 3.372613 7.354144 4.242517 40 H 4.579212 8.521064 2.162894 9.984503 5.827188 41 H 5.644871 9.388122 2.141289 9.781845 5.304607 42 H 1.081180 6.856114 4.882422 8.266307 3.151920 43 H 7.552411 1.079887 9.794412 2.941806 8.485320 44 H 3.135259 8.549844 5.752514 8.770784 1.080467 45 H 9.158414 2.728222 11.316540 2.161789 9.692064 46 H 7.445017 4.029848 8.801562 2.146366 7.210214 47 H 10.962433 5.069658 13.168881 3.406335 11.133894 48 H 9.599406 5.890136 11.099466 3.406530 9.075878 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721721 3.722707 2.455593 2.455491 1.438058 32 H 6.805986 6.151108 8.075793 7.530087 8.391206 33 H 5.786601 4.960629 6.884620 6.204495 7.063311 34 H 6.995705 6.429890 8.227254 7.750798 8.558993 35 H 6.180116 4.658308 7.120062 5.841404 6.973983 36 H 7.649668 6.346187 8.706554 7.581266 8.675821 37 H 6.462137 5.534715 7.555489 6.775291 7.690997 38 H 6.958607 5.260803 7.820158 6.349978 7.554591 39 H 8.744983 6.944609 9.631084 8.024029 9.310171 40 H 11.155471 10.227871 12.390960 11.559712 12.575275 41 H 11.163019 9.422706 12.094985 10.502556 11.794184 42 H 9.280931 8.591452 10.435745 9.826141 10.682472 43 H 2.917274 4.303912 4.247980 5.302289 5.277675 44 H 9.943394 8.441735 10.715112 9.332798 10.434995 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874781 2.150658 3.408713 1.084208 2.155134 31 32 33 34 35 31 C 0.000000 32 H 9.800436 0.000000 33 H 8.388598 3.331502 0.000000 34 H 9.937473 2.564130 1.782712 0.000000 35 H 8.222577 3.061683 4.264243 4.697645 0.000000 36 H 9.960153 2.503634 4.746077 4.523820 1.777639 37 H 9.003609 2.488673 4.907933 4.832001 1.774801 38 H 8.734620 4.038609 2.564733 3.506025 3.447962 39 H 10.467127 4.296919 4.513391 4.671081 3.444041 40 H 13.940312 4.520138 6.127557 4.696912 6.460024 41 H 12.944545 5.781659 6.577706 6.218671 5.487934 42 H 11.990984 4.678834 3.637601 2.535335 6.706623 43 H 6.619903 5.167461 4.629965 5.200412 5.930443 44 H 11.464858 6.865112 4.777788 5.186222 7.124172 45 H 4.587561 6.826813 5.993518 7.001132 6.635697 46 H 4.601496 5.589837 4.455281 5.929037 3.817665 47 H 2.673789 8.951774 7.780527 9.068163 8.134879 48 H 2.673132 8.066141 6.689123 8.290255 6.069938 36 37 38 39 40 36 H 0.000000 37 H 1.774149 0.000000 38 H 3.960473 4.799582 0.000000 39 H 3.088000 4.628104 2.393979 0.000000 40 H 4.983802 6.205722 5.989692 4.955669 0.000000 41 H 4.457536 6.227702 4.728970 2.502538 4.297241 42 H 6.207425 6.992218 4.582415 5.347866 4.209643 43 H 6.843340 5.656721 6.599159 8.271694 9.361381 44 H 7.147109 8.296642 3.769579 4.604030 6.602392 45 H 7.950025 6.661779 7.479988 9.249023 11.194613 46 H 5.529075 4.944669 4.338210 5.922174 9.465307 47 H 9.687230 8.461209 8.854967 10.690910 13.299153 48 H 7.836203 7.198924 6.441448 8.002429 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129820 0.000000 43 H 10.430334 7.506815 0.000000 44 H 5.508128 4.168238 9.338765 0.000000 45 H 11.601082 9.305217 2.268885 10.390914 0.000000 46 H 8.400507 8.012613 4.772823 7.647609 4.294946 47 H 13.148261 11.264139 4.704690 11.662977 2.461865 48 H 10.447059 10.245104 6.322070 9.320977 4.959179 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893948 0.0617850 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876715618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 0.000003 0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1618 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000501 -0.000003157 -0.000001991 2 9 0.000000462 -0.000002409 -0.000000296 3 9 -0.000000349 0.000001235 0.000000177 4 8 -0.000000044 0.000001412 0.000000568 5 7 0.000000072 -0.000001173 0.000003209 6 7 0.000000011 -0.000000261 -0.000001244 7 7 -0.000000265 0.000000502 0.000004089 8 7 -0.000000070 -0.000001341 0.000005220 9 7 -0.000000717 0.000002612 -0.000000427 10 6 -0.000000196 0.000000029 0.000000206 11 6 0.000000284 -0.000000313 -0.000001632 12 6 0.000000251 -0.000001493 0.000001376 13 6 -0.000000291 0.000000278 0.000000183 14 6 -0.000000004 0.000001015 -0.000002698 15 6 0.000000484 -0.000001029 -0.000001765 16 6 0.000000338 -0.000000819 -0.000000121 17 6 -0.000000246 0.000001927 0.000000554 18 6 0.000000322 -0.000001216 -0.000001506 19 6 -0.000000044 -0.000000633 -0.000000218 20 6 -0.000000446 0.000002250 0.000000348 21 6 0.000000039 -0.000001993 0.000003349 22 6 0.000000504 -0.000002668 -0.000001802 23 6 0.000000011 0.000000995 0.000000448 24 6 0.000000210 -0.000000284 -0.000001270 25 6 -0.000000295 -0.000000061 0.000004803 26 6 0.000000310 -0.000001116 -0.000001822 27 6 -0.000000151 0.000001463 -0.000000887 28 6 -0.000000124 -0.000000446 -0.000001357 29 6 -0.000000537 0.000002067 -0.000000641 30 6 -0.000000345 0.000001190 -0.000000787 31 6 0.000000445 0.000002364 -0.000001155 32 1 0.000000268 -0.000001465 -0.000001888 33 1 0.000000119 -0.000001440 0.000001589 34 1 0.000000293 -0.000002620 0.000000980 35 1 -0.000000151 0.000002008 -0.000002447 36 1 -0.000000055 0.000001465 -0.000002794 37 1 0.000000149 0.000000643 -0.000004104 38 1 -0.000000385 0.000001564 0.000001813 39 1 -0.000000536 0.000002941 0.000000672 40 1 0.000000309 -0.000001633 -0.000000203 41 1 -0.000000573 0.000003495 0.000000682 42 1 0.000000218 -0.000003159 0.000003227 43 1 0.000000744 -0.000003704 -0.000001914 44 1 -0.000000622 0.000001106 0.000006108 45 1 0.000000515 -0.000002456 -0.000002045 46 1 -0.000000243 0.000001933 -0.000000610 47 1 0.000000340 -0.000000994 -0.000001682 48 1 -0.000000511 0.000003390 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000099 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 75 109 DE= 5.00D-12 DEPred=-3.67D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00160 0.00196 0.00314 0.00451 0.00551 Eigenvalues --- 0.00618 0.00953 0.01292 0.01500 0.01520 Eigenvalues --- 0.01642 0.01836 0.01941 0.02087 0.02108 Eigenvalues --- 0.02148 0.02152 0.02183 0.02189 0.02201 Eigenvalues --- 0.02203 0.02209 0.02211 0.02238 0.02265 Eigenvalues --- 0.02272 0.02276 0.02283 0.02318 0.02496 Eigenvalues --- 0.02514 0.02700 0.02793 0.03019 0.04126 Eigenvalues --- 0.04898 0.05211 0.05332 0.05642 0.05701 Eigenvalues --- 0.05719 0.05863 0.06752 0.06989 0.07058 Eigenvalues --- 0.07801 0.08489 0.08675 0.09249 0.12403 Eigenvalues --- 0.14083 0.14865 0.15563 0.15944 0.15985 Eigenvalues --- 0.15998 0.16000 0.16001 0.16008 0.16015 Eigenvalues --- 0.16028 0.16063 0.16096 0.16362 0.17230 Eigenvalues --- 0.17511 0.19364 0.20381 0.21234 0.22040 Eigenvalues --- 0.22471 0.22751 0.23314 0.23892 0.24081 Eigenvalues --- 0.24323 0.24562 0.24908 0.24981 0.25230 Eigenvalues --- 0.25321 0.25919 0.25987 0.27155 0.27886 Eigenvalues --- 0.28394 0.29296 0.29800 0.31201 0.31829 Eigenvalues --- 0.32721 0.33939 0.34088 0.34363 0.34572 Eigenvalues --- 0.34580 0.34705 0.34776 0.35086 0.35261 Eigenvalues --- 0.35471 0.35527 0.35547 0.35602 0.35668 Eigenvalues --- 0.35718 0.35758 0.36009 0.36118 0.36566 Eigenvalues --- 0.36983 0.40470 0.40646 0.42292 0.42469 Eigenvalues --- 0.42971 0.43451 0.44341 0.45941 0.46297 Eigenvalues --- 0.46830 0.47023 0.47382 0.47550 0.47674 Eigenvalues --- 0.48050 0.49835 0.50243 0.50373 0.52776 Eigenvalues --- 0.52990 0.53221 0.55018 0.56622 0.60651 Eigenvalues --- 0.63954 0.67454 1.30489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.48709086D-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: 0.41637 0.58363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 -0.00000 0.00000 -0.00000 0.00000 1.87612 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92122 0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91152 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 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0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 0.00000 -0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07998 A66 2.00121 -0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 0.00000 2.09967 A71 2.07719 0.00000 -0.00000 0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 0.00000 2.10325 A80 2.09236 0.00000 -0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 -0.00000 0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 0.00000 3.12640 D5 -2.89692 -0.00000 0.00001 0.00000 0.00001 -2.89692 D6 -0.81806 0.00000 0.00001 0.00000 0.00001 -0.81805 D7 1.30440 -0.00000 0.00001 0.00000 0.00001 1.30440 D8 3.02890 -0.00000 -0.00001 -0.00000 -0.00001 3.02888 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02035 -0.00000 -0.00001 -0.00000 -0.00001 -1.02037 D11 1.05649 -0.00000 -0.00001 -0.00000 -0.00001 1.05647 D12 3.12625 -0.00000 -0.00001 -0.00000 -0.00001 3.12624 D13 1.96558 -0.00000 -0.00003 -0.00000 -0.00003 1.96555 D14 -2.24077 -0.00000 -0.00003 -0.00000 -0.00003 -2.24080 D15 -0.17101 -0.00000 -0.00003 -0.00000 -0.00003 -0.17104 D16 -0.02011 0.00000 -0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D18 -3.01895 0.00000 0.00001 0.00000 0.00001 -3.01894 D19 0.12946 0.00000 0.00001 0.00000 0.00001 0.12948 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13942 0.00000 0.00000 -0.00000 -0.00000 3.13942 D22 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 -0.00000 0.00000 -0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92495 -0.00000 -0.00001 0.00000 -0.00001 -0.92496 D31 1.22750 -0.00000 -0.00002 0.00000 -0.00001 1.22748 D32 -3.00602 -0.00000 -0.00001 0.00000 -0.00001 -3.00603 D33 -2.99099 -0.00000 -0.00001 0.00000 -0.00001 -2.99101 D34 -0.83855 -0.00000 -0.00002 0.00000 -0.00001 -0.83857 D35 1.21112 -0.00000 -0.00001 0.00000 -0.00001 1.21110 D36 1.16898 0.00000 -0.00001 0.00000 -0.00001 1.16897 D37 -2.96176 -0.00000 -0.00001 0.00000 -0.00001 -2.96177 D38 -0.91209 0.00000 -0.00001 0.00000 -0.00001 -0.91210 D39 1.29118 0.00000 -0.00000 0.00000 -0.00000 1.29118 D40 -0.78926 -0.00000 -0.00000 0.00000 -0.00000 -0.78926 D41 -2.90026 -0.00000 -0.00000 -0.00000 -0.00000 -2.90026 D42 -2.94435 0.00000 -0.00000 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-3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.326234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755227 -1.554445 2.612603 2 9 0 -3.554098 -0.918744 1.742608 3 9 0 -6.940557 -0.985251 -1.485627 4 8 0 -0.784116 0.303298 -1.225342 5 7 0 -2.199448 2.004261 0.782244 6 7 0 1.568145 -1.038750 0.239109 7 7 0 -1.991279 2.741553 -0.328082 8 7 0 -3.824319 3.467297 0.764448 9 7 0 8.693686 0.786840 -1.728475 10 6 0 -1.506137 -0.181095 -0.119034 11 6 0 -0.868134 -1.540075 0.288615 12 6 0 -1.384144 0.833168 1.043642 13 6 0 -2.976526 -0.398000 -0.489643 14 6 0 -0.782428 -2.491882 -0.907171 15 6 0 0.497498 -1.352374 0.898664 16 6 0 -3.934369 -0.761359 0.455055 17 6 0 -3.421664 -0.240907 -1.802849 18 6 0 2.667393 -0.934187 1.067753 19 6 0 -5.270294 -0.964666 0.156701 20 6 0 -4.753953 -0.436089 -2.156020 21 6 0 -3.301332 2.439528 1.411887 22 6 0 2.413725 -1.176060 2.390423 23 6 0 -5.653388 -0.794658 -1.165157 24 6 0 3.971991 -0.574268 0.481012 25 6 0 -2.989378 3.607823 -0.294007 26 6 0 5.156426 -0.667233 1.223934 27 6 0 4.031443 -0.129861 -0.846048 28 6 0 6.373253 -0.316022 0.661494 29 6 0 5.243953 0.222348 -1.419634 30 6 0 6.418292 0.131057 -0.664579 31 6 0 7.678707 0.494320 -1.253989 32 1 0 -1.521201 -1.971821 1.054329 33 1 0 -0.339185 1.142112 1.125791 34 1 0 -1.713595 0.407233 1.991246 35 1 0 -0.121853 -2.073026 -1.666974 36 1 0 -1.771679 -2.649993 -1.342652 37 1 0 -0.383988 -3.456965 -0.587197 38 1 0 -1.023638 1.239213 -1.344015 39 1 0 -2.696374 0.033121 -2.559922 40 1 0 -5.980226 -1.242312 0.925511 41 1 0 -5.096650 -0.315138 -3.176431 42 1 0 -3.668894 1.986827 2.322332 43 1 0 3.092673 -1.145404 3.229617 44 1 0 -3.111373 4.364562 -1.055501 45 1 0 5.134122 -1.027999 2.246490 46 1 0 3.114003 -0.062562 -1.418699 47 1 0 7.287980 -0.391111 1.238499 48 1 0 5.287303 0.568510 -2.446181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441991 0.000000 3 F 8.737537 4.679105 0.000000 4 O 4.533278 4.239683 6.295225 0.000000 5 N 4.974405 3.361745 6.046365 2.987782 0.000000 6 N 2.561299 5.339689 8.681911 3.078773 4.873363 7 N 5.886130 4.486417 6.302724 2.864857 1.348984 8 N 7.043139 4.501907 5.882088 4.817986 2.186549 9 N 9.345893 12.843895 15.736227 9.503457 11.244829 10 C 3.802854 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116817 6.350597 2.386870 3.818164 12 C 3.569208 2.875143 6.370053 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827083 14 C 3.953729 4.144664 6.366090 2.813230 5.007730 15 C 1.744948 4.161214 7.819480 2.982480 4.307443 16 C 5.222673 1.351728 3.585183 3.725764 3.281106 17 C 6.218361 3.612100 3.610717 2.754330 3.635560 18 C 2.535283 6.258004 9.941582 4.324647 5.692287 19 C 6.533467 2.337208 2.342529 4.862466 4.316935 20 C 7.371672 4.107543 2.352072 4.143966 4.595019 21 C 5.818007 3.383971 5.776561 4.225498 1.341662 22 C 1.715563 6.008393 10.127327 5.048609 5.829412 23 C 7.477907 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638867 11.095958 5.128579 6.695238 25 C 7.008528 4.995650 6.174795 4.080497 2.086557 26 C 4.699585 8.729576 12.400801 6.498533 7.838422 27 C 4.972454 8.053813 11.023862 4.849856 6.784527 28 C 6.074762 10.004218 13.502427 7.427762 8.881976 29 C 6.290038 9.418468 12.244383 6.031743 7.964150 30 C 6.756563 10.312380 13.430529 7.226258 8.936869 31 C 8.190394 11.711202 14.695770 8.465028 10.198241 32 H 2.790080 2.390683 6.065815 3.303992 4.042681 33 H 3.267992 3.868237 7.411024 2.535626 2.078918 34 H 3.213930 2.281992 6.430303 3.349802 2.061125 35 H 4.399201 4.973722 6.907305 2.506102 5.190312 36 H 4.819701 3.961447 5.432228 3.116243 5.134223 37 H 3.893085 4.681896 7.064357 3.834959 5.915762 38 H 5.159817 4.537317 6.322834 0.973340 2.547313 39 H 6.417860 4.489265 4.494917 2.347515 3.911828 40 H 6.950542 2.580396 2.608045 5.832207 4.985483 41 H 8.324257 5.190448 2.589954 4.773590 5.426278 42 H 5.674303 2.965064 5.834173 4.872598 2.128720 43 H 2.451872 6.814846 11.087149 6.080699 6.626958 44 H 7.964937 5.994893 6.593038 4.683891 3.127289 45 H 4.425597 8.703505 12.638370 6.989386 8.069688 46 H 4.903156 7.429029 10.097030 3.920022 6.111355 47 H 6.776310 10.866608 14.499142 8.468262 9.795778 48 H 7.116034 9.895870 12.363551 6.198623 8.278620 6 7 8 9 10 6 N 0.000000 7 N 5.223208 0.000000 8 N 7.046922 2.253966 0.000000 9 N 7.614296 10.952190 13.042238 0.000000 10 C 3.211706 2.970006 4.411946 10.371287 0.000000 11 C 2.487818 4.469240 5.834314 10.045476 1.555651 12 C 3.587111 2.427380 3.601533 10.452246 1.547717 13 C 4.647115 3.294481 4.151146 11.795440 1.531810 14 C 2.991779 5.402361 6.896319 10.060879 2.546498 15 C 1.296017 4.945620 6.474978 8.868799 2.534197 16 C 5.513732 4.081580 4.241387 12.908621 2.561756 17 C 5.450169 3.621603 4.528126 12.159092 2.551089 18 C 1.380554 6.096117 7.849036 6.862728 4.403858 19 C 6.839338 4.972225 4.701329 14.199099 3.854723 20 C 6.787398 4.590331 4.962840 13.509898 3.842218 21 C 6.098003 2.198853 1.322498 12.508945 3.526203 22 C 2.315602 6.491689 7.944668 7.762487 4.759480 23 C 7.360848 5.159121 5.023259 14.444965 4.320940 24 C 2.460231 6.870945 8.786184 5.387843 5.524901 25 C 6.530381 1.322039 1.355434 12.104117 4.072655 26 C 3.739474 8.069589 9.897437 4.831486 6.813930 27 C 2.841035 6.692270 8.788984 4.832756 5.585336 28 C 4.877479 8.960659 10.877250 3.508941 7.919105 29 C 4.225323 7.738634 9.875903 3.509230 6.886076 30 C 5.070407 8.811855 10.866632 2.596025 7.949317 31 C 6.474458 9.970757 12.051236 1.157967 9.279315 32 H 3.328553 4.934362 5.913745 10.940664 2.140959 33 H 3.029897 2.720546 4.205141 9.479758 2.159223 34 H 3.991324 3.302339 3.914611 11.058568 2.200557 35 H 2.749358 5.335500 7.093324 9.268028 2.809229 36 H 4.031439 5.490569 6.787815 11.022003 2.768251 37 H 3.215800 6.408756 7.849090 10.085463 3.494241 38 H 3.796411 2.055596 4.153768 9.735442 1.936662 39 H 5.212447 3.579648 4.910934 11.445211 2.724058 40 H 7.582249 5.775325 5.182113 15.049412 4.715371 41 H 7.523897 5.205745 5.608580 13.909864 4.717778 42 H 6.396915 3.226252 2.154750 13.064547 3.916334 43 H 3.358377 7.322037 8.671727 7.725774 5.769957 44 H 7.264275 2.101882 2.150719 12.353639 4.910881 45 H 4.092173 8.462227 10.132018 5.635999 7.099718 46 H 2.467984 5.925910 8.084946 5.652460 4.800925 47 H 5.842493 9.918286 11.772647 3.488052 8.900759 48 H 4.860679 7.885824 10.086266 3.488010 7.219997 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061493 0.000000 15 C 1.507429 2.887592 3.860967 2.489523 0.000000 16 C 3.167949 3.064735 1.393537 3.845140 4.493054 17 C 3.547192 3.661644 1.395470 3.582554 4.888084 18 C 3.670710 4.420303 5.879354 4.269426 2.216284 19 C 4.441566 4.372761 2.449539 4.858514 5.828229 20 C 4.721717 4.817101 2.436700 4.643158 6.143973 21 C 4.797857 2.528163 3.431163 6.003475 5.391941 22 C 3.914167 4.502736 6.160760 4.777123 2.434822 23 C 5.056456 5.074944 2.789130 5.164628 6.511820 24 C 4.939293 5.566472 7.018200 5.311195 3.584967 25 C 5.598212 3.473441 4.010618 6.515597 6.179347 26 C 6.158897 6.712881 8.315874 6.568176 4.720258 27 C 5.223220 5.816093 7.022148 5.362484 4.126418 28 C 7.353573 7.851362 9.420733 7.641914 5.971162 29 C 6.586490 7.097358 8.296143 6.629247 5.512085 30 C 7.536131 8.018041 9.411329 7.667400 6.300802 31 C 8.920027 9.355704 10.719816 8.979337 7.721008 32 H 1.095088 2.808356 2.641729 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187518 2.640850 34 H 2.721354 1.089914 2.897966 4.203898 3.029667 35 H 2.159930 4.169746 3.512974 1.090458 2.735952 36 H 2.170102 4.239928 2.692723 1.092365 3.443323 37 H 2.162385 4.697360 4.010990 1.092027 2.722885 38 H 3.227089 2.448621 2.687786 3.764317 3.749638 39 H 3.732501 3.917614 2.133169 3.573571 4.907365 40 H 5.160211 5.044357 3.426038 5.651305 6.478714 41 H 5.602442 5.736752 3.423540 5.338564 6.998339 42 H 4.941589 2.861129 3.751530 6.230587 5.525932 43 H 4.949066 5.360515 7.157282 5.826012 3.494440 44 H 6.457825 4.456508 4.797955 7.242707 7.037476 45 H 6.334239 6.884663 8.582886 6.862513 4.839436 46 H 4.577705 5.205649 6.170106 4.620112 3.725572 47 H 8.291236 8.760283 10.408968 8.610959 6.866598 48 H 7.057949 7.533732 8.547109 6.969662 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632385 6.767393 0.000000 19 C 1.383851 2.789462 7.989857 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400285 4.187331 6.864842 4.128055 4.807208 22 C 6.649506 7.246365 1.368322 8.004896 8.520171 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908616 7.745534 1.475054 9.256210 9.116750 25 C 4.532533 4.156466 7.381281 5.129657 4.788951 26 C 9.123738 9.106416 2.508176 10.485416 10.473449 27 C 8.096038 7.515092 2.483991 9.392802 8.887800 28 C 10.319303 10.100447 3.778965 11.672521 11.479003 29 C 9.419327 8.686448 3.763419 10.697814 10.046587 30 C 10.451200 9.912556 4.266728 11.768524 11.285615 31 C 11.805130 11.138225 5.704769 13.107072 12.500014 32 H 2.765453 3.843343 4.315227 3.984444 4.807857 33 H 4.122916 4.471169 3.654298 5.449173 5.722864 34 H 2.942334 4.211027 4.673895 4.230576 5.211026 35 H 4.556178 3.776755 4.068855 5.573213 4.937112 36 H 3.387612 2.955998 5.334735 4.162775 3.802222 37 H 4.577968 4.587844 4.291176 5.535425 5.539268 38 H 3.963748 2.855139 4.915689 5.014312 4.169082 39 H 3.354686 1.083650 6.547191 3.873072 2.148703 40 H 2.153642 3.872079 8.654275 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400266 1.083194 42 H 3.333126 4.694789 7.089064 3.995717 5.206104 43 H 7.564721 8.281329 2.213398 8.911492 9.543466 44 H 5.406863 4.676020 8.122751 5.876313 5.191865 45 H 9.247587 9.498323 2.735502 10.612403 10.840040 46 H 7.326583 6.549376 2.672384 8.578585 7.911251 47 H 11.255754 11.134130 4.655525 12.617825 12.511312 48 H 9.758328 8.770128 4.633547 10.981279 10.095555 21 22 23 24 25 21 C 0.000000 22 C 6.833146 0.000000 23 C 4.757445 8.824167 0.000000 24 C 7.927845 2.536966 9.767618 0.000000 25 C 2.091005 7.699690 5.218974 8.157892 0.000000 26 C 9.012268 3.023576 11.071408 1.401236 9.323861 27 C 8.091330 3.766469 9.712865 1.400757 7.972889 28 C 10.087306 4.405306 12.173982 2.421843 10.196490 29 C 9.271207 4.947955 10.947652 2.421763 8.973083 30 C 10.203521 5.203666 12.117466 2.791818 10.036408 31 C 11.465252 6.617548 13.394556 4.229876 11.154529 32 H 4.770400 4.231079 4.835990 5.697105 5.925030 33 H 3.246452 3.814673 6.102481 4.684863 3.888326 34 H 2.643254 4.438573 5.189354 5.964062 4.134463 35 H 6.320729 4.867871 5.699467 4.860008 6.509977 36 H 5.985862 5.798787 4.305977 6.373706 6.460860 37 H 6.875744 4.679310 5.931989 5.331563 7.535599 38 H 3.771425 5.620946 5.059962 5.619230 3.252225 39 H 4.683166 7.216727 3.372613 7.354134 4.242491 40 H 4.579190 8.521078 2.162894 9.984512 5.827196 41 H 5.644822 9.388120 2.141289 9.781835 5.304582 42 H 1.081180 6.856147 4.882362 8.266365 3.151920 43 H 7.552429 1.079887 9.794419 2.941807 8.485308 44 H 3.135258 8.549830 5.752514 8.770801 1.080467 45 H 9.158449 2.728222 11.316543 2.161789 9.692071 46 H 7.445079 4.029848 8.801556 2.146367 7.210265 47 H 10.962487 5.069658 13.168881 3.406335 11.133919 48 H 9.599482 5.890136 11.099458 3.406530 9.075943 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151106 8.075791 7.530084 8.391203 33 H 5.786632 4.960691 6.884660 6.204561 7.063367 34 H 6.995744 6.429943 8.227298 7.750855 8.559045 35 H 6.180116 4.658292 7.120058 5.841386 6.973971 36 H 7.649663 6.346173 8.706546 7.581250 8.675808 37 H 6.462120 5.534678 7.555465 6.775249 7.690962 38 H 6.958598 5.260815 7.820154 6.349994 7.554599 39 H 8.744972 6.944599 9.631072 8.024017 9.310159 40 H 11.155483 10.227878 12.390971 11.559719 12.575284 41 H 11.163009 9.422691 12.094972 10.502538 11.794168 42 H 9.280991 8.591519 10.435814 9.826217 10.682549 43 H 2.917274 4.303913 4.247980 5.302290 5.277675 44 H 9.943404 8.441773 10.715132 9.332845 10.435032 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388658 3.331494 0.000000 34 H 9.937528 2.564123 1.782712 0.000000 35 H 8.222564 3.061683 4.264257 4.697648 0.000000 36 H 9.960139 2.503632 4.746084 4.523813 1.777639 37 H 9.003572 2.488677 4.907937 4.832002 1.774801 38 H 8.734631 4.038609 2.564731 3.506024 3.447963 39 H 10.467114 4.296933 4.513389 4.671076 3.444034 40 H 13.940322 4.520141 6.127555 4.696907 6.460000 41 H 12.944526 5.781675 6.577702 6.218664 5.487918 42 H 11.991068 4.678816 3.637612 2.535337 6.706599 43 H 6.619904 5.167464 4.629953 5.200428 5.930452 44 H 11.464903 6.865113 4.777786 5.186223 7.124161 45 H 4.587562 6.826813 5.993533 7.001161 6.635703 46 H 4.601497 5.589835 4.455354 5.929092 3.817640 47 H 2.673790 8.951773 7.780561 9.068204 8.134878 48 H 2.673132 8.066138 6.689198 8.290316 6.069914 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960491 4.799585 0.000000 39 H 3.088026 4.628117 2.393979 0.000000 40 H 4.983773 6.205711 5.989698 4.955669 0.000000 41 H 4.457547 6.227712 4.728973 2.502537 4.297242 42 H 6.207386 6.992199 4.582403 5.347820 4.209597 43 H 6.843343 5.656726 6.599131 8.271684 9.361399 44 H 7.147112 8.296639 3.769574 4.604009 6.602406 45 H 7.950025 6.661771 7.479972 9.249013 11.194626 46 H 5.529057 4.944624 4.338233 5.922164 9.465312 47 H 9.687224 8.461189 8.854960 10.690898 13.299165 48 H 7.836183 7.198876 6.441474 8.002417 11.899773 41 42 43 44 45 41 H 0.000000 42 H 6.129758 0.000000 43 H 10.430331 7.506852 0.000000 44 H 5.508109 4.168238 9.338744 0.000000 45 H 11.601075 9.305269 2.268885 10.390912 0.000000 46 H 8.400491 8.012678 4.772824 7.647656 4.294946 47 H 13.148249 11.264208 4.704690 11.662993 2.461865 48 H 10.447037 10.245185 6.322071 9.321039 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617848 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876558768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1612 1408. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000598 -0.000003141 -0.000001931 2 9 0.000000376 -0.000002437 -0.000000340 3 9 -0.000000249 0.000001251 0.000000210 4 8 -0.000000245 0.000001433 0.000000637 5 7 -0.000000011 -0.000001116 0.000003018 6 7 0.000000129 -0.000000187 -0.000001443 7 7 -0.000000295 0.000000166 0.000003937 8 7 -0.000000178 -0.000001245 0.000005127 9 7 -0.000000422 0.000002738 -0.000000579 10 6 -0.000000069 0.000000005 0.000000173 11 6 0.000000157 -0.000000453 -0.000001622 12 6 0.000000146 -0.000001350 0.000001388 13 6 -0.000000131 0.000000321 0.000000185 14 6 0.000000004 0.000001009 -0.000002766 15 6 0.000000293 -0.000001094 -0.000001646 16 6 0.000000206 -0.000000859 -0.000000132 17 6 -0.000000273 0.000001925 0.000000549 18 6 0.000000275 -0.000001127 -0.000001516 19 6 0.000000112 -0.000000623 -0.000000053 20 6 -0.000000386 0.000002266 0.000000444 21 6 0.000000162 -0.000002069 0.000003630 22 6 0.000000542 -0.000002767 -0.000001789 23 6 -0.000000148 0.000000973 0.000000270 24 6 0.000000144 -0.000000305 -0.000001340 25 6 -0.000000290 0.000000160 0.000005042 26 6 0.000000273 -0.000001122 -0.000001696 27 6 -0.000000165 0.000001340 -0.000000841 28 6 0.000000121 -0.000000397 -0.000001436 29 6 -0.000000365 0.000002124 -0.000000630 30 6 -0.000000186 0.000001254 -0.000000935 31 6 -0.000000149 0.000002146 -0.000000813 32 1 0.000000357 -0.000001418 -0.000002006 33 1 0.000000110 -0.000001433 0.000001581 34 1 0.000000345 -0.000002591 0.000000945 35 1 -0.000000159 0.000002014 -0.000002411 36 1 -0.000000051 0.000001484 -0.000002786 37 1 0.000000149 0.000000668 -0.000004052 38 1 -0.000000362 0.000001530 0.000001810 39 1 -0.000000501 0.000002909 0.000000666 40 1 0.000000271 -0.000001615 -0.000000257 41 1 -0.000000591 0.000003475 0.000000689 42 1 0.000000280 -0.000003125 0.000003232 43 1 0.000000706 -0.000003734 -0.000001894 44 1 -0.000000554 0.000001056 0.000006042 45 1 0.000000511 -0.000002401 -0.000002134 46 1 -0.000000257 0.000001971 -0.000000551 47 1 0.000000283 -0.000001003 -0.000001758 48 1 -0.000000513 0.000003393 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001654 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 0.000000033 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 75 110 DE= 1.00D-11 DEPred=-4.33D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00211 0.00309 0.00448 0.00546 Eigenvalues --- 0.00624 0.00952 0.01291 0.01503 0.01518 Eigenvalues --- 0.01639 0.01837 0.01940 0.02086 0.02107 Eigenvalues --- 0.02148 0.02152 0.02184 0.02189 0.02201 Eigenvalues --- 0.02203 0.02210 0.02211 0.02237 0.02263 Eigenvalues --- 0.02272 0.02276 0.02284 0.02318 0.02495 Eigenvalues --- 0.02513 0.02695 0.02792 0.03022 0.04128 Eigenvalues --- 0.04903 0.05207 0.05347 0.05642 0.05718 Eigenvalues --- 0.05733 0.05865 0.06735 0.06935 0.07065 Eigenvalues --- 0.07806 0.08489 0.08707 0.09255 0.12378 Eigenvalues --- 0.14095 0.14864 0.15493 0.15946 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16026 0.16062 0.16095 0.16357 0.17244 Eigenvalues --- 0.17519 0.19415 0.20401 0.21130 0.22037 Eigenvalues --- 0.22461 0.22750 0.23278 0.23867 0.24080 Eigenvalues --- 0.24297 0.24571 0.24904 0.24983 0.25219 Eigenvalues --- 0.25327 0.25910 0.25986 0.27150 0.27906 Eigenvalues --- 0.28369 0.29259 0.29812 0.31176 0.31805 Eigenvalues --- 0.32710 0.33919 0.34097 0.34325 0.34573 Eigenvalues --- 0.34577 0.34703 0.34776 0.35082 0.35266 Eigenvalues --- 0.35471 0.35530 0.35551 0.35593 0.35668 Eigenvalues --- 0.35715 0.35752 0.36003 0.36115 0.36560 Eigenvalues --- 0.36884 0.40451 0.40708 0.42294 0.42478 Eigenvalues --- 0.42987 0.43448 0.44342 0.45941 0.46297 Eigenvalues --- 0.46823 0.46990 0.47345 0.47539 0.47665 Eigenvalues --- 0.48036 0.49876 0.49999 0.50280 0.52761 Eigenvalues --- 0.52956 0.53232 0.55055 0.56595 0.60622 Eigenvalues --- 0.63823 0.67336 1.30389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.32844309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46432838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87612 0.00000 0.00000 0.00000 0.00000 1.87612 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 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2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.566596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.554432 2.612613 2 9 0 -3.554099 -0.918739 1.742612 3 9 0 -6.940554 -0.985272 -1.485626 4 8 0 -0.784117 0.303291 -1.225343 5 7 0 -2.199450 2.004268 0.782229 6 7 0 1.568145 -1.038744 0.239115 7 7 0 -1.991277 2.741553 -0.328101 8 7 0 -3.824320 3.467305 0.764420 9 7 0 8.693686 0.786839 -1.728477 10 6 0 -1.506139 -0.181095 -0.119031 11 6 0 -0.868134 -1.540071 0.288627 12 6 0 -1.384148 0.833176 1.043638 13 6 0 -2.976527 -0.398004 -0.489641 14 6 0 -0.782428 -2.491887 -0.907151 15 6 0 0.497498 -1.352366 0.898674 16 6 0 -3.934370 -0.761361 0.455058 17 6 0 -3.421664 -0.240919 -1.802848 18 6 0 2.667394 -0.934181 1.067757 19 6 0 -5.270294 -0.964674 0.156704 20 6 0 -4.753951 -0.436106 -2.156020 21 6 0 -3.301336 2.439540 1.411866 22 6 0 2.413730 -1.176050 2.390428 23 6 0 -5.653387 -0.794673 -1.165156 24 6 0 3.971992 -0.574265 0.481014 25 6 0 -2.989376 3.607825 -0.294033 26 6 0 5.156437 -0.667305 1.223911 27 6 0 4.031433 -0.129784 -0.846022 28 6 0 6.373264 -0.316094 0.661470 29 6 0 5.243942 0.222424 -1.419608 30 6 0 6.418292 0.131059 -0.664578 31 6 0 7.678707 0.494320 -1.253990 32 1 0 -1.521200 -1.971812 1.054345 33 1 0 -0.339189 1.142121 1.125787 34 1 0 -1.713602 0.407248 1.991244 35 1 0 -0.121853 -2.073038 -1.666957 36 1 0 -1.771679 -2.650002 -1.342631 37 1 0 -0.383988 -3.456968 -0.587170 38 1 0 -1.023638 1.239206 -1.344021 39 1 0 -2.696373 0.033107 -2.559922 40 1 0 -5.980225 -1.242319 0.925514 41 1 0 -5.096648 -0.315161 -3.176432 42 1 0 -3.668902 1.986845 2.322313 43 1 0 3.092680 -1.145388 3.229620 44 1 0 -3.111367 4.364559 -1.055532 45 1 0 5.134140 -1.028133 2.246445 46 1 0 3.113985 -0.062429 -1.418654 47 1 0 7.287999 -0.391242 1.238454 48 1 0 5.287285 0.568644 -2.446136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441996 0.000000 3 F 8.737540 4.679105 0.000000 4 O 4.533280 4.239683 6.295225 0.000000 5 N 4.974413 3.361752 6.046369 2.987781 0.000000 6 N 2.561299 5.339690 8.681910 3.078772 4.873363 7 N 5.886135 4.486424 6.302732 2.864856 1.348984 8 N 7.043149 4.501918 5.882096 4.817984 2.186549 9 N 9.345891 12.843897 15.736226 9.503458 11.244829 10 C 3.802857 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116814 6.350596 2.386870 3.818165 12 C 3.569215 2.875145 6.370053 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827085 14 C 3.953727 4.144659 6.366085 2.813232 5.007731 15 C 1.744948 4.161214 7.819480 2.982480 4.307445 16 C 5.222677 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754329 3.635559 18 C 2.535282 6.258006 9.941582 4.324647 5.692291 19 C 6.533471 2.337207 2.342529 4.862466 4.316940 20 C 7.371675 4.107543 2.352072 4.143966 4.595019 21 C 5.818018 3.383980 5.776565 4.225496 1.341662 22 C 1.715563 6.008399 10.127330 5.048611 5.829422 23 C 7.477910 3.588525 1.340086 4.991887 4.853458 24 C 3.981456 7.638870 11.095957 5.128580 6.695241 25 C 7.008535 4.995660 6.174807 4.080496 2.086557 26 C 4.699585 8.729588 12.400802 6.498545 7.838460 27 C 4.972452 8.053805 11.023858 4.849841 6.784489 28 C 6.074762 10.004228 13.502428 7.427772 8.882009 29 C 6.290036 9.418461 12.244380 6.031731 7.964116 30 C 6.756561 10.312382 13.430528 7.226259 8.936870 31 C 8.190392 11.711204 14.695770 8.465028 10.198241 32 H 2.790079 2.390680 6.065815 3.303992 4.042682 33 H 3.267996 3.868238 7.411026 2.535628 2.078918 34 H 3.213941 2.281993 6.430301 3.349803 2.061125 35 H 4.399198 4.973719 6.907300 2.506104 5.190312 36 H 4.819699 3.961440 5.432223 3.116244 5.134223 37 H 3.893080 4.681889 7.064352 3.834960 5.915763 38 H 5.159820 4.537319 6.322836 0.973340 2.547311 39 H 6.417862 4.489265 4.494917 2.347514 3.911825 40 H 6.950546 2.580395 2.608045 5.832207 4.985490 41 H 8.324260 5.190448 2.589954 4.773589 5.426278 42 H 5.674316 2.965072 5.834174 4.872597 2.128720 43 H 2.451873 6.814854 11.087153 6.080701 6.626967 44 H 7.964943 5.994903 6.593052 4.683890 3.127289 45 H 4.425597 8.703523 12.638371 6.989403 8.069754 46 H 4.903153 7.429012 10.097023 3.919990 6.111278 47 H 6.776310 10.866624 14.499145 8.468278 9.795831 48 H 7.116031 9.895857 12.363546 6.198602 8.278560 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046922 2.253966 0.000000 9 N 7.614296 10.952186 13.042235 0.000000 10 C 3.211705 2.970007 4.411947 10.371288 0.000000 11 C 2.487818 4.469241 5.834315 10.045478 1.555651 12 C 3.587113 2.427380 3.601533 10.452249 1.547717 13 C 4.647115 3.294485 4.151149 11.795441 1.531810 14 C 2.991780 5.402362 6.896320 10.060883 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513732 4.081587 4.241395 12.908622 2.561756 17 C 5.450168 3.621606 4.528126 12.159092 2.551089 18 C 1.380554 6.096118 7.849041 6.862727 4.403860 19 C 6.839337 4.972234 4.701340 14.199100 3.854723 20 C 6.787396 4.590335 4.962842 13.509897 3.842218 21 C 6.098004 2.198852 1.322498 12.508946 3.526203 22 C 2.315602 6.491695 7.944679 7.762484 4.759484 23 C 7.360847 5.159128 5.023266 14.444964 4.320940 24 C 2.460231 6.870945 8.786187 5.387842 5.524903 25 C 6.530379 1.322040 1.355434 12.104112 4.072657 26 C 3.739469 8.069626 9.897481 4.831486 6.813942 27 C 2.841042 6.692224 8.788938 4.832756 5.585324 28 C 4.877476 8.960692 10.877289 3.508941 7.919115 29 C 4.225327 7.738591 9.875860 3.509230 6.886067 30 C 5.070407 8.811852 10.866631 2.596025 7.949318 31 C 6.474459 9.970753 12.051234 1.157967 9.279316 32 H 3.328553 4.934363 5.913748 10.940665 2.140959 33 H 3.029898 2.720546 4.205141 9.479761 2.159223 34 H 3.991329 3.302339 3.914611 11.058573 2.200556 35 H 2.749358 5.335501 7.093325 9.268032 2.809229 36 H 4.031439 5.490570 6.787816 11.022006 2.768250 37 H 3.215801 6.408756 7.849091 10.085467 3.494241 38 H 3.796409 2.055594 4.153766 9.735441 1.936663 39 H 5.212446 3.579646 4.910929 11.445211 2.724057 40 H 7.582248 5.775335 5.182126 15.049412 4.715371 41 H 7.523896 5.205749 5.608580 13.909863 4.717778 42 H 6.396918 3.226252 2.154750 13.064550 3.916334 43 H 3.358377 7.322042 8.671738 7.725768 5.769962 44 H 7.264271 2.101882 2.150719 12.353631 4.910882 45 H 4.092163 8.462292 10.132096 5.636000 7.099735 46 H 2.467998 5.925818 8.084857 5.652460 4.800900 47 H 5.842488 9.918340 11.772712 3.488052 8.900774 48 H 4.860686 7.885751 10.086191 3.488010 7.219981 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901755 3.061492 0.000000 15 C 1.507429 2.887594 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845136 4.493054 17 C 3.547193 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420309 5.879355 4.269425 2.216284 19 C 4.441565 4.372762 2.449539 4.858509 5.828229 20 C 4.721717 4.817101 2.436700 4.643157 6.143973 21 C 4.797858 2.528162 3.431164 6.003475 5.391944 22 C 3.914168 4.502745 6.160764 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164624 6.511820 24 C 4.939293 5.566477 7.018201 5.311195 3.584967 25 C 5.598214 3.473441 4.010623 6.515598 6.179347 26 C 6.158891 6.712913 8.315881 6.568154 4.720254 27 C 5.223226 5.816066 7.022140 5.362511 4.126422 28 C 7.353569 7.851389 9.420740 7.641896 5.971159 29 C 6.586496 7.097336 8.296136 6.629271 5.512089 30 C 7.536132 8.018045 9.411330 7.667402 6.300802 31 C 8.920029 9.355707 10.719817 8.979340 7.721008 32 H 1.095088 2.808355 2.641730 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187519 2.640850 34 H 2.721354 1.089914 2.897965 4.203898 3.029672 35 H 2.159930 4.169748 3.512972 1.090458 2.735951 36 H 2.170102 4.239928 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722885 38 H 3.227089 2.448621 2.687787 3.764319 3.749638 39 H 3.732503 3.917612 2.133168 3.573574 4.907365 40 H 5.160209 5.044359 3.426037 5.651299 6.478714 41 H 5.602443 5.736752 3.423540 5.338564 6.998339 42 H 4.941590 2.861129 3.751529 6.230587 5.525936 43 H 4.949067 5.360525 7.157287 5.826011 3.494441 44 H 6.457826 4.456508 4.797960 7.242709 7.037476 45 H 6.334226 6.884714 8.582898 6.862472 4.839427 46 H 4.577719 5.205592 6.170090 4.620166 3.725580 47 H 8.291229 8.760325 10.408979 8.610930 6.866593 48 H 7.057959 7.533692 8.547097 6.969702 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632387 6.767393 0.000000 19 C 1.383851 2.789462 7.989858 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400291 4.187329 6.864848 4.128062 4.807207 22 C 6.649511 7.246368 1.368322 8.004900 8.520173 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908618 7.745533 1.475054 9.256211 9.116749 25 C 4.532542 4.156468 7.381283 5.129668 4.788956 26 C 9.123746 9.106420 2.508175 10.485422 10.473451 27 C 8.096030 7.515086 2.483990 9.392796 8.887795 28 C 10.319311 10.100451 3.778964 11.672526 11.479005 29 C 9.419321 8.686442 3.763419 10.697809 10.046583 30 C 10.451201 9.912555 4.266727 11.768525 11.285614 31 C 11.805131 11.138225 5.704769 13.107072 12.500014 32 H 2.765452 3.843345 4.315226 3.984444 4.807859 33 H 4.122917 4.471169 3.654304 5.449174 5.722865 34 H 2.942333 4.211025 4.673904 4.230575 5.211023 35 H 4.556174 3.776754 4.068853 5.573208 4.937110 36 H 3.387606 2.955999 5.334734 4.162768 3.802221 37 H 4.577963 4.587845 4.291174 5.535419 5.539266 38 H 3.963750 2.855139 4.915690 5.014314 4.169083 39 H 3.354686 1.083650 6.547190 3.873072 2.148704 40 H 2.153642 3.872079 8.654277 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400267 1.083194 42 H 3.333130 4.694786 7.089072 3.995721 5.206101 43 H 7.564727 8.281333 2.213397 8.911498 9.543470 44 H 5.406873 4.676023 8.122751 5.876326 5.191873 45 H 9.247599 9.498329 2.735501 10.612412 10.840043 46 H 7.326568 6.549364 2.672384 8.578574 7.911243 47 H 11.255765 11.134136 4.655525 12.617834 12.511316 48 H 9.758317 8.770119 4.633547 10.981271 10.095549 21 22 23 24 25 21 C 0.000000 22 C 6.833158 0.000000 23 C 4.757448 8.824171 0.000000 24 C 7.927850 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218984 8.157893 0.000000 26 C 9.012310 3.023579 11.071411 1.401236 9.323902 27 C 8.091291 3.766463 9.712860 1.400757 7.972840 28 C 10.087343 4.405307 12.173985 2.421843 10.196526 29 C 9.271172 4.947950 10.947648 2.421763 8.973036 30 C 10.203522 5.203664 12.117466 2.791818 10.036404 31 C 11.465252 6.617545 13.394555 4.229876 11.154525 32 H 4.770401 4.231079 4.835991 5.697105 5.925033 33 H 3.246452 3.814681 6.102482 4.684869 3.888326 34 H 2.643253 4.438586 5.189352 5.964070 4.134463 35 H 6.320729 4.867869 5.699463 4.860007 6.509978 36 H 5.985861 5.798785 4.305972 6.373706 6.460862 37 H 6.875745 4.679305 5.931985 5.331562 7.535600 38 H 3.771422 5.620949 5.059963 5.619230 3.252223 39 H 4.683161 7.216729 3.372613 7.354133 4.242489 40 H 4.579199 8.521082 2.162894 9.984513 5.827209 41 H 5.644820 9.388122 2.141289 9.781834 5.304586 42 H 1.081180 6.856162 4.882363 8.266373 3.151920 43 H 7.552441 1.079887 9.794424 2.941804 8.485315 44 H 3.135258 8.549836 5.752526 8.770800 1.080467 45 H 9.158522 2.728230 11.316547 2.161789 9.692143 46 H 7.445001 4.029841 8.801548 2.146367 7.210170 47 H 10.962546 5.069662 13.168886 3.406335 11.133979 48 H 9.599419 5.890130 11.099452 3.406529 9.075863 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151113 8.075785 7.530090 8.391203 33 H 5.786670 4.960656 6.884693 6.204533 7.063371 34 H 6.995777 6.429922 8.227327 7.750838 8.559051 35 H 6.180093 4.658321 7.120040 5.841411 6.973974 36 H 7.649642 6.346198 8.706529 7.581273 8.675810 37 H 6.462085 5.534717 7.555438 6.775284 7.690965 38 H 6.958620 5.260787 7.820173 6.349970 7.554598 39 H 8.744975 6.944592 9.631075 8.024011 9.310158 40 H 11.155489 10.227872 12.390976 11.559714 12.575285 41 H 11.163009 9.422687 12.094973 10.502535 11.794166 42 H 9.281034 8.591485 10.435852 9.826186 10.682553 43 H 2.917281 4.303902 4.247983 5.302279 5.277670 44 H 9.943445 8.441719 10.715168 9.332793 10.435026 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388662 3.331491 0.000000 34 H 9.937534 2.564122 1.782712 0.000000 35 H 8.222567 3.061683 4.264259 4.697650 0.000000 36 H 9.960142 2.503632 4.746084 4.523811 1.777639 37 H 9.003576 2.488676 4.907937 4.832003 1.774801 38 H 8.734630 4.038609 2.564732 3.506023 3.447965 39 H 10.467113 4.296935 4.513389 4.671073 3.444036 40 H 13.940322 4.520140 6.127556 4.696906 6.459994 41 H 12.944525 5.781677 6.577703 6.218661 5.487917 42 H 11.991072 4.678817 3.637612 2.535337 6.706600 43 H 6.619898 5.167464 4.629960 5.200442 5.930449 44 H 11.464896 6.865116 4.777786 5.186223 7.124162 45 H 4.587563 6.826798 5.993597 7.001215 6.635661 46 H 4.601497 5.589848 4.455282 5.929046 3.817702 47 H 2.673790 8.951764 7.780610 9.068246 8.134849 48 H 2.673132 8.066148 6.689150 8.290283 6.069957 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960493 4.799586 0.000000 39 H 3.088030 4.628120 2.393978 0.000000 40 H 4.983765 6.205703 5.989700 4.955669 0.000000 41 H 4.457547 6.227712 4.728974 2.502538 4.297242 42 H 6.207384 6.992199 4.582400 5.347815 4.209604 43 H 6.843342 5.656722 6.599133 8.271685 9.361405 44 H 7.147115 8.296641 3.769572 4.604007 6.602421 45 H 7.949985 6.661707 7.480007 9.249017 11.194634 46 H 5.529107 4.944702 4.338173 5.922151 9.465301 47 H 9.687196 8.461144 8.854990 10.690903 13.299174 48 H 7.836222 7.198934 6.441433 8.002408 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129754 0.000000 43 H 10.430334 7.506868 0.000000 44 H 5.508115 4.168238 9.338750 0.000000 45 H 11.601075 9.305342 2.268908 10.390985 0.000000 46 H 8.400485 8.012609 4.772809 7.647555 4.294946 47 H 13.148250 11.264268 4.704698 11.663055 2.461866 48 H 10.447033 10.245130 6.322057 9.320950 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893954 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872093221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2822 2481. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000671 -0.000003161 -0.000001819 2 9 0.000000418 -0.000002430 -0.000000306 3 9 -0.000000210 0.000001273 0.000000220 4 8 -0.000000228 0.000001390 0.000000673 5 7 -0.000000027 -0.000001236 0.000002978 6 7 -0.000000042 -0.000000235 -0.000001461 7 7 -0.000000295 0.000000354 0.000003971 8 7 -0.000000148 -0.000001302 0.000005181 9 7 -0.000000469 0.000002729 -0.000000553 10 6 -0.000000095 0.000000067 0.000000135 11 6 0.000000178 -0.000000392 -0.000001608 12 6 0.000000204 -0.000001493 0.000001421 13 6 -0.000000049 0.000000357 0.000000327 14 6 0.000000019 0.000001093 -0.000002746 15 6 0.000000390 -0.000001028 -0.000001834 16 6 0.000000207 -0.000000814 -0.000000154 17 6 -0.000000342 0.000001906 0.000000449 18 6 0.000000360 -0.000001139 -0.000001496 19 6 0.000000051 -0.000000635 -0.000000104 20 6 -0.000000316 0.000002277 0.000000451 21 6 0.000000036 -0.000001936 0.000003687 22 6 0.000000449 -0.000002789 -0.000001812 23 6 -0.000000195 0.000000943 0.000000319 24 6 0.000000128 -0.000000290 -0.000001346 25 6 -0.000000245 0.000000039 0.000004906 26 6 0.000000233 -0.000001156 -0.000001694 27 6 -0.000000143 0.000001318 -0.000000790 28 6 0.000000163 -0.000000321 -0.000001502 29 6 -0.000000341 0.000002114 -0.000000681 30 6 -0.000000203 0.000001267 -0.000000871 31 6 -0.000000098 0.000002127 -0.000000836 32 1 0.000000301 -0.000001435 -0.000001989 33 1 0.000000134 -0.000001427 0.000001577 34 1 0.000000343 -0.000002586 0.000000919 35 1 -0.000000164 0.000001998 -0.000002423 36 1 -0.000000049 0.000001470 -0.000002789 37 1 0.000000163 0.000000659 -0.000004056 38 1 -0.000000357 0.000001539 0.000001816 39 1 -0.000000530 0.000002909 0.000000646 40 1 0.000000272 -0.000001612 -0.000000271 41 1 -0.000000587 0.000003485 0.000000697 42 1 0.000000289 -0.000003180 0.000003215 43 1 0.000000687 -0.000003736 -0.000001858 44 1 -0.000000558 0.000001051 0.000006060 45 1 0.000000513 -0.000002356 -0.000002120 46 1 -0.000000286 0.000001936 -0.000000574 47 1 0.000000270 -0.000000974 -0.000001751 48 1 -0.000000504 0.000003362 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000039 Search for a local minimum. Step number 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 75 111 DE= -1.91D-11 DEPred=-1.57D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00178 0.00198 0.00329 0.00442 0.00552 Eigenvalues --- 0.00627 0.00952 0.01296 0.01507 0.01518 Eigenvalues --- 0.01638 0.01837 0.01940 0.02085 0.02107 Eigenvalues --- 0.02148 0.02152 0.02183 0.02189 0.02201 Eigenvalues --- 0.02202 0.02209 0.02211 0.02237 0.02264 Eigenvalues --- 0.02272 0.02276 0.02284 0.02318 0.02498 Eigenvalues --- 0.02516 0.02698 0.02796 0.03029 0.04127 Eigenvalues --- 0.04898 0.05210 0.05340 0.05640 0.05716 Eigenvalues --- 0.05736 0.05866 0.06764 0.06953 0.07130 Eigenvalues --- 0.07814 0.08494 0.08696 0.09250 0.12388 Eigenvalues --- 0.14022 0.14832 0.15459 0.15945 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16025 0.16060 0.16095 0.16353 0.17244 Eigenvalues --- 0.17530 0.19353 0.20366 0.21076 0.22038 Eigenvalues --- 0.22464 0.22750 0.23275 0.23859 0.24082 Eigenvalues --- 0.24295 0.24572 0.24907 0.24980 0.25211 Eigenvalues --- 0.25320 0.25895 0.25989 0.27134 0.27896 Eigenvalues --- 0.28335 0.29253 0.29800 0.31144 0.31740 Eigenvalues --- 0.32683 0.33927 0.34105 0.34306 0.34572 Eigenvalues --- 0.34575 0.34686 0.34779 0.35078 0.35275 Eigenvalues --- 0.35471 0.35532 0.35542 0.35591 0.35666 Eigenvalues --- 0.35714 0.35751 0.35997 0.36112 0.36525 Eigenvalues --- 0.36978 0.40384 0.40736 0.42276 0.42509 Eigenvalues --- 0.43003 0.43450 0.44363 0.45940 0.46313 Eigenvalues --- 0.46822 0.47001 0.47342 0.47547 0.47659 Eigenvalues --- 0.48038 0.49890 0.50046 0.50305 0.52742 Eigenvalues --- 0.52943 0.53267 0.55073 0.56589 0.60653 Eigenvalues --- 0.63904 0.67285 1.30389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.69710067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77580292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 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0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.583489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554391 2.612621 2 9 0 -3.554110 -0.918765 1.742600 3 9 0 -6.940538 -0.985273 -1.485668 4 8 0 -0.784109 0.303323 -1.225313 5 7 0 -2.199477 2.004264 0.782263 6 7 0 1.568152 -1.038741 0.239116 7 7 0 -1.991290 2.741571 -0.328050 8 7 0 -3.824374 3.467271 0.764436 9 7 0 8.693700 0.786771 -1.728513 10 6 0 -1.506139 -0.181081 -0.119015 11 6 0 -0.868128 -1.540058 0.288632 12 6 0 -1.384167 0.833177 1.043667 13 6 0 -2.976522 -0.397995 -0.489640 14 6 0 -0.782418 -2.491864 -0.907154 15 6 0 0.497504 -1.352349 0.898678 16 6 0 -3.934370 -0.761372 0.455044 17 6 0 -3.421649 -0.240894 -1.802849 18 6 0 2.667401 -0.934167 1.067758 19 6 0 -5.270291 -0.964689 0.156677 20 6 0 -4.753932 -0.436084 -2.156035 21 6 0 -3.301387 2.439506 1.411879 22 6 0 2.413734 -1.176015 2.390432 23 6 0 -5.653374 -0.794671 -1.165184 24 6 0 3.972000 -0.574266 0.481008 25 6 0 -2.989406 3.607823 -0.293995 26 6 0 5.156440 -0.667254 1.223920 27 6 0 4.031448 -0.129853 -0.846050 28 6 0 6.373268 -0.316060 0.661471 29 6 0 5.243959 0.222338 -1.419645 30 6 0 6.418303 0.131025 -0.664600 31 6 0 7.678720 0.494268 -1.254020 32 1 0 -1.521192 -1.971808 1.054347 33 1 0 -0.339212 1.142130 1.125830 34 1 0 -1.713626 0.407235 1.991265 35 1 0 -0.121855 -2.073001 -1.666962 36 1 0 -1.771671 -2.649989 -1.342627 37 1 0 -0.383963 -3.456942 -0.587183 38 1 0 -1.023634 1.239238 -1.343983 39 1 0 -2.696354 0.033148 -2.559914 40 1 0 -5.980227 -1.242349 0.925477 41 1 0 -5.096621 -0.315126 -3.176448 42 1 0 -3.668967 1.986789 2.322309 43 1 0 3.092683 -1.145345 3.229624 44 1 0 -3.111393 4.364568 -1.055484 45 1 0 5.134138 -1.028028 2.246473 46 1 0 3.114004 -0.062537 -1.418694 47 1 0 7.287999 -0.391168 1.238468 48 1 0 5.287307 0.568505 -2.446190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533257 4.239683 6.295226 0.000000 5 N 4.974390 3.361752 6.046362 2.987780 0.000000 6 N 2.561299 5.339703 8.681909 3.078770 4.873389 7 N 5.886105 4.486430 6.302737 2.864859 1.348984 8 N 7.043131 4.501907 5.882057 4.817975 2.186550 9 N 9.345893 12.843921 15.736216 9.503462 11.244891 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116813 6.350597 2.386869 3.818164 12 C 3.569192 2.875145 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953738 4.144648 6.366076 2.813236 5.007729 15 C 1.744949 4.161223 7.819483 2.982470 4.307449 16 C 5.222682 1.351728 3.585183 3.725765 3.281108 17 C 6.218360 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258023 9.941583 4.324637 5.692310 19 C 6.533481 2.337207 2.342529 4.862466 4.316936 20 C 7.371676 4.107542 2.352072 4.143967 4.595012 21 C 5.818004 3.383966 5.776530 4.225488 1.341662 22 C 1.715563 6.008413 10.127336 5.048590 5.829417 23 C 7.477917 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638889 11.095955 5.128574 6.695274 25 C 7.008509 4.995659 6.174792 4.080491 2.086557 26 C 4.699586 8.729603 12.400801 6.498530 7.838468 27 C 4.972453 8.053830 11.023853 4.849853 6.784562 28 C 6.074763 10.004245 13.502424 7.427761 8.882029 29 C 6.290037 9.418488 12.244371 6.031743 7.964194 30 C 6.756563 10.312404 13.430521 7.226260 8.936921 31 C 8.190394 11.711227 14.695761 8.465032 10.198299 32 H 2.790084 2.390679 6.065825 3.303992 4.042678 33 H 3.267963 3.868238 7.411024 2.535628 2.078918 34 H 3.213928 2.281993 6.430299 3.349803 2.061125 35 H 4.399213 4.973705 6.907276 2.506102 5.190309 36 H 4.819706 3.961420 5.432212 3.116262 5.134223 37 H 3.893098 4.681886 7.064354 3.834960 5.915762 38 H 5.159792 4.537321 6.322837 0.973340 2.547311 39 H 6.417855 4.489265 4.494917 2.347517 3.911820 40 H 6.950559 2.580395 2.608046 5.832207 4.985487 41 H 8.324261 5.190448 2.589954 4.773590 5.426270 42 H 5.674310 2.965047 5.834125 4.872585 2.128720 43 H 2.451872 6.814869 11.087160 6.080677 6.626958 44 H 7.964915 5.994904 6.593042 4.683887 3.127289 45 H 4.425598 8.703532 12.638374 6.989381 8.069734 46 H 4.903154 7.429041 10.097017 3.920018 6.111380 47 H 6.776311 10.866638 14.499142 8.468262 9.795836 48 H 7.116034 9.895887 12.363535 6.198625 8.278662 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952239 13.042317 0.000000 10 C 3.211714 2.970011 4.411936 10.371303 0.000000 11 C 2.487817 4.469243 5.834306 10.045475 1.555652 12 C 3.587139 2.427380 3.601532 10.452298 1.547717 13 C 4.647118 3.294491 4.151126 11.795446 1.531810 14 C 2.991769 5.402367 6.896303 10.060859 2.546498 15 C 1.296017 4.945618 6.474982 8.868799 2.534197 16 C 5.513739 4.081594 4.241373 12.908634 2.561755 17 C 5.450165 3.621610 4.528094 12.159083 2.551089 18 C 1.380554 6.096125 7.849065 6.862728 4.403862 19 C 6.839341 4.972240 4.701311 14.199105 3.854723 20 C 6.787393 4.590339 4.962803 13.509884 3.842218 21 C 6.098031 2.198852 1.322498 12.509025 3.526192 22 C 2.315602 6.491676 7.944682 7.762487 4.759477 23 C 7.360847 5.159134 5.023229 14.444958 4.320940 24 C 2.460230 6.870966 8.786228 5.387843 5.524910 25 C 6.530398 1.322039 1.355434 12.104178 4.072652 26 C 3.739472 8.069618 9.897497 4.831486 6.813941 27 C 2.841037 6.692292 8.789022 4.832756 5.585345 28 C 4.877477 8.960697 10.877320 3.508941 7.919118 29 C 4.225324 7.738665 9.875953 3.509230 6.886087 30 C 5.070406 8.811893 10.866697 2.596025 7.949330 31 C 6.474458 9.970801 12.051310 1.157967 9.279330 32 H 3.328552 4.934365 5.913737 10.940661 2.140959 33 H 3.029934 2.720541 4.205145 9.479823 2.159224 34 H 3.991358 3.302339 3.914612 11.058627 2.200557 35 H 2.749355 5.335501 7.093304 9.268014 2.809224 36 H 4.031432 5.490584 6.787796 11.021987 2.768255 37 H 3.215776 6.408760 7.849078 10.085420 3.494241 38 H 3.796413 2.055598 4.153758 9.735459 1.936663 39 H 5.212440 3.579649 4.910900 11.445196 2.724058 40 H 7.582254 5.775341 5.182100 15.049422 4.715370 41 H 7.523889 5.205752 5.608539 13.909840 4.717778 42 H 6.396948 3.226252 2.154750 13.064637 3.916319 43 H 3.358377 7.322018 8.671739 7.725774 5.769953 44 H 7.264288 2.101882 2.150719 12.353696 4.910879 45 H 4.092169 8.462255 10.132082 5.636000 7.099727 46 H 2.467989 5.925922 8.084967 5.652461 4.800931 47 H 5.842491 9.918328 11.772726 3.488053 8.900772 48 H 4.860681 7.885855 10.086312 3.488010 7.220009 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887600 3.860968 2.489523 0.000000 16 C 3.167947 3.064735 1.393537 3.845125 4.493059 17 C 3.547195 3.661641 1.395470 3.582551 4.888082 18 C 3.670709 4.420327 5.879357 4.269420 2.216284 19 C 4.441565 4.372761 2.449539 4.858497 5.828234 20 C 4.721719 4.817098 2.436700 4.643152 6.143972 21 C 4.797849 2.528162 3.431141 6.003459 5.391949 22 C 3.914168 4.502742 6.160762 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511822 24 C 4.939292 5.566508 7.018204 5.311184 3.584966 25 C 5.598210 3.473441 4.010614 6.515592 6.179346 26 C 6.158893 6.712922 8.315880 6.568159 4.720256 27 C 5.223220 5.816128 7.022149 5.362475 4.126419 28 C 7.353570 7.851408 9.420740 7.641894 5.971161 29 C 6.586490 7.097399 8.296145 6.629235 5.512086 30 C 7.536129 8.018087 9.411334 7.667383 6.300801 31 C 8.920026 9.355754 10.719822 8.979318 7.721008 32 H 1.095089 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455016 4.187525 2.640856 34 H 2.721356 1.089914 2.897964 4.203898 3.029683 35 H 2.159931 4.169750 3.512955 1.090458 2.735955 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722880 38 H 3.227089 2.448621 2.687788 3.764323 3.749629 39 H 3.732506 3.917611 2.133169 3.573577 4.907361 40 H 5.160209 5.044358 3.426038 5.651286 6.478720 41 H 5.602445 5.736749 3.423540 5.338561 6.998337 42 H 4.941578 2.861129 3.751498 6.230564 5.525944 43 H 4.949067 5.360517 7.157284 5.826016 3.494441 44 H 6.457824 4.456508 4.797955 7.242705 7.037473 45 H 6.334233 6.884702 8.582894 6.862493 4.839433 46 H 4.577708 5.205677 6.170104 4.620110 3.725574 47 H 8.291233 8.760332 10.408976 8.610937 6.866596 48 H 7.057951 7.533772 8.547109 6.969652 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767388 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400267 4.187300 6.864876 4.128033 4.807173 22 C 6.649518 7.246361 1.368322 8.004909 8.520170 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908627 7.745527 1.475054 9.256218 9.116742 25 C 4.532536 4.156453 7.381295 5.129660 4.788939 26 C 9.123752 9.106411 2.508175 10.485428 10.473443 27 C 8.096044 7.515082 2.483990 9.392804 8.887786 28 C 10.319318 10.100441 3.778964 11.672532 11.478995 29 C 9.419335 8.686437 3.763419 10.697816 10.046572 30 C 10.451211 9.912547 4.266727 11.768530 11.285603 31 C 11.805143 11.138216 5.704769 13.107078 12.500001 32 H 2.765457 3.843354 4.315227 3.984451 4.807870 33 H 4.122917 4.471168 3.654327 5.449173 5.722863 34 H 2.942333 4.211024 4.673931 4.230574 5.211022 35 H 4.556156 3.776734 4.068855 5.573186 4.937087 36 H 3.387590 2.956006 5.334731 4.162750 3.802222 37 H 4.577961 4.587847 4.291158 5.535418 5.539270 38 H 3.963752 2.855140 4.915682 5.014316 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333093 4.694750 7.089108 3.995676 5.206057 43 H 7.564735 8.281325 2.213398 8.911508 9.543466 44 H 5.406870 4.676012 8.122759 5.876321 5.191860 45 H 9.247603 9.498320 2.735502 10.612417 10.840037 46 H 7.326585 6.549363 2.672384 8.578583 7.911235 47 H 11.255770 11.134125 4.655525 12.617838 12.511305 48 H 9.758333 8.770115 4.633547 10.981278 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833167 0.000000 23 C 4.757415 8.824174 0.000000 24 C 7.927894 2.536966 9.767617 0.000000 25 C 2.091005 7.699687 5.218970 8.157921 0.000000 26 C 9.012332 3.023578 11.071410 1.401236 9.323902 27 C 8.091373 3.766467 9.712858 1.400757 7.972915 28 C 10.087378 4.405307 12.173982 2.421843 10.196540 29 C 9.271262 4.947953 10.947644 2.421763 8.973120 30 C 10.203589 5.203666 12.117462 2.791818 10.036456 31 C 11.465327 6.617548 13.394550 4.229876 11.154586 32 H 4.770389 4.231081 4.836000 5.697104 5.925028 33 H 3.246458 3.814672 6.102480 4.684907 3.888325 34 H 2.643255 4.438594 5.189351 5.964107 4.134464 35 H 6.320712 4.867878 5.699439 4.860003 6.509965 36 H 5.985841 5.798788 4.305962 6.373698 6.460860 37 H 6.875733 4.679308 5.931986 5.331535 7.535595 38 H 3.771416 5.620925 5.059965 5.619230 3.252219 39 H 4.683136 7.216717 3.372613 7.354122 4.242472 40 H 4.579173 8.521096 2.162894 9.984524 5.827203 41 H 5.644786 9.388116 2.141290 9.781822 5.304566 42 H 1.081180 6.856182 4.882315 8.266425 3.151920 43 H 7.552449 1.079888 9.794428 2.941806 8.485299 44 H 3.135258 8.549820 5.752517 8.770823 1.080467 45 H 9.158516 2.728227 11.316548 2.161789 9.692113 46 H 7.445106 4.029845 8.801546 2.146367 7.210278 47 H 10.962567 5.069661 13.168883 3.406335 11.133976 48 H 9.599532 5.890134 11.099447 3.406530 9.075978 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805981 6.151107 8.075787 7.530084 8.391201 33 H 5.786681 4.960738 6.884717 6.204615 7.063425 34 H 6.995795 6.429985 8.227354 7.750902 8.559099 35 H 6.180106 4.658288 7.120046 5.841378 6.973960 36 H 7.649648 6.346169 8.706529 7.581243 8.675795 37 H 6.462082 5.534653 7.555424 6.775219 7.690924 38 H 6.958603 5.260818 7.820163 6.350002 7.554609 39 H 8.744961 6.944582 9.631060 8.024000 9.310143 40 H 11.155499 10.227883 12.390986 11.559725 12.575295 41 H 11.162997 9.422671 12.094957 10.502515 11.794147 42 H 9.281068 8.591570 10.435898 9.826279 10.682626 43 H 2.917278 4.303909 4.247983 5.302287 5.277674 44 H 9.943439 8.441792 10.715176 9.332876 10.435074 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388721 3.331486 0.000000 34 H 9.937586 2.564116 1.782712 0.000000 35 H 8.222551 3.061684 4.264270 4.697652 0.000000 36 H 9.960124 2.503628 4.746091 4.523806 1.777639 37 H 9.003531 2.488681 4.907940 4.832004 1.774800 38 H 8.734646 4.038609 2.564730 3.506023 3.447963 39 H 10.467099 4.296945 4.513388 4.671073 3.444020 40 H 13.940332 4.520145 6.127556 4.696905 6.459973 41 H 12.944504 5.781688 6.577700 6.218659 5.487894 42 H 11.991153 4.678799 3.637620 2.535338 6.706578 43 H 6.619904 5.167467 4.629945 5.200447 5.930460 44 H 11.464954 6.865113 4.777784 5.186223 7.124151 45 H 4.587563 6.826807 5.993578 7.001213 6.635691 46 H 4.601497 5.589838 4.455393 5.929125 3.817642 47 H 2.673790 8.951768 7.780619 9.068263 8.134864 48 H 2.673132 8.066139 6.689252 8.290361 6.069907 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799586 0.000000 39 H 3.088049 4.628125 2.393979 0.000000 40 H 4.983742 6.205701 5.989703 4.955669 0.000000 41 H 4.457553 6.227716 4.728974 2.502537 4.297242 42 H 6.207351 6.992181 4.582392 5.347784 4.209560 43 H 6.843345 5.656727 6.599105 8.271672 9.361421 44 H 7.147119 8.296637 3.769569 4.603994 6.602419 45 H 7.950005 6.661731 7.479975 9.249003 11.194645 46 H 5.529061 4.944610 4.338231 5.922146 9.465312 47 H 9.687204 8.461144 8.854971 10.690886 13.299183 48 H 7.836180 7.198849 6.441484 8.002399 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.430328 7.506890 0.000000 44 H 5.508099 4.168238 9.338728 0.000000 45 H 11.601066 9.305350 2.268896 10.390947 0.000000 46 H 8.400469 8.012711 4.772818 7.647662 4.294946 47 H 13.148235 11.264302 4.704695 11.663043 2.461865 48 H 10.447011 10.245241 6.322067 9.321068 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873735931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000519 -0.000003175 -0.000002072 2 9 0.000000343 -0.000002435 -0.000000381 3 9 -0.000000227 0.000001260 0.000000240 4 8 -0.000000338 0.000001456 0.000000574 5 7 -0.000000089 -0.000001051 0.000002852 6 7 0.000000289 -0.000000163 -0.000001413 7 7 -0.000000175 0.000000034 0.000003715 8 7 -0.000000151 -0.000001154 0.000004919 9 7 -0.000000286 0.000002807 -0.000000641 10 6 0.000000136 -0.000000081 0.000000285 11 6 0.000000112 -0.000000433 -0.000001566 12 6 0.000000088 -0.000001240 0.000001393 13 6 -0.000000120 0.000000369 -0.000000001 14 6 0.000000010 0.000000908 -0.000002850 15 6 0.000000207 -0.000001124 -0.000001452 16 6 0.000000095 -0.000000948 0.000000084 17 6 -0.000000330 0.000001941 0.000000475 18 6 0.000000144 -0.000001074 -0.000001622 19 6 0.000000135 -0.000000603 -0.000000040 20 6 -0.000000449 0.000002228 0.000000535 21 6 0.000000258 -0.000002121 0.000003848 22 6 0.000000686 -0.000002781 -0.000001764 23 6 -0.000000101 0.000001000 0.000000109 24 6 0.000000095 -0.000000344 -0.000001386 25 6 -0.000000455 0.000000192 0.000005384 26 6 0.000000341 -0.000001077 -0.000001679 27 6 -0.000000181 0.000001277 -0.000000868 28 6 0.000000136 -0.000000405 -0.000001437 29 6 -0.000000243 0.000002119 -0.000000517 30 6 -0.000000042 0.000001335 -0.000001076 31 6 -0.000000500 0.000002011 -0.000000643 32 1 0.000000396 -0.000001407 -0.000002048 33 1 0.000000104 -0.000001419 0.000001579 34 1 0.000000357 -0.000002603 0.000000916 35 1 -0.000000158 0.000002030 -0.000002374 36 1 -0.000000066 0.000001502 -0.000002792 37 1 0.000000133 0.000000688 -0.000004032 38 1 -0.000000343 0.000001563 0.000001841 39 1 -0.000000446 0.000002904 0.000000701 40 1 0.000000270 -0.000001613 -0.000000254 41 1 -0.000000589 0.000003471 0.000000708 42 1 0.000000245 -0.000003112 0.000003262 43 1 0.000000702 -0.000003742 -0.000001887 44 1 -0.000000508 0.000001000 0.000006029 45 1 0.000000508 -0.000002378 -0.000002154 46 1 -0.000000241 0.000001993 -0.000000520 47 1 0.000000258 -0.000001008 -0.000001784 48 1 -0.000000530 0.000003406 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006029 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000049 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 75 112 DE= -1.32D-11 DEPred=-1.58D-11 R= 8.33D-01 Trust test= 8.33D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00141 0.00219 0.00340 0.00440 0.00541 Eigenvalues --- 0.00624 0.00952 0.01286 0.01509 0.01518 Eigenvalues --- 0.01637 0.01837 0.01941 0.02085 0.02107 Eigenvalues --- 0.02148 0.02153 0.02184 0.02189 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02237 0.02263 Eigenvalues --- 0.02273 0.02277 0.02284 0.02317 0.02497 Eigenvalues --- 0.02515 0.02697 0.02793 0.03022 0.04129 Eigenvalues --- 0.04901 0.05209 0.05337 0.05640 0.05715 Eigenvalues --- 0.05736 0.05862 0.06827 0.06924 0.07119 Eigenvalues --- 0.07823 0.08497 0.08763 0.09258 0.12357 Eigenvalues --- 0.14192 0.14850 0.15429 0.15946 0.15983 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16024 0.16059 0.16096 0.16351 0.17263 Eigenvalues --- 0.17546 0.19448 0.20435 0.21034 0.22040 Eigenvalues --- 0.22464 0.22749 0.23256 0.23847 0.24080 Eigenvalues --- 0.24294 0.24564 0.24909 0.24980 0.25196 Eigenvalues --- 0.25318 0.25893 0.25986 0.27128 0.27919 Eigenvalues --- 0.28397 0.29232 0.29803 0.31146 0.31765 Eigenvalues --- 0.32692 0.33944 0.34121 0.34317 0.34573 Eigenvalues --- 0.34575 0.34680 0.34786 0.35099 0.35274 Eigenvalues --- 0.35471 0.35532 0.35548 0.35588 0.35665 Eigenvalues --- 0.35720 0.35752 0.35999 0.36112 0.36537 Eigenvalues --- 0.37021 0.40435 0.40803 0.42278 0.42528 Eigenvalues --- 0.43015 0.43458 0.44375 0.45941 0.46313 Eigenvalues --- 0.46821 0.46974 0.47341 0.47534 0.47659 Eigenvalues --- 0.48037 0.49917 0.50036 0.50294 0.52733 Eigenvalues --- 0.52935 0.53266 0.55083 0.56580 0.60694 Eigenvalues --- 0.63877 0.67235 1.30361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.31573682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43721 0.56279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 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1.98873 -0.00000 0.00000 -0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04861 A41 2.15999 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 -0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 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-0.00000 -2.94435 D43 1.25839 0.00000 -0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85261 D45 -0.83184 -0.00000 -0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 0.00000 -0.00000 -0.00000 -0.00000 -2.91228 D47 1.25990 0.00000 -0.00000 -0.00000 -0.00000 1.25990 D48 -3.04127 0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 0.00000 0.00000 -0.00000 0.00000 0.10202 D50 1.18382 0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 0.00000 0.00000 -0.00000 0.00000 -1.95608 D52 -0.93495 -0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20833 -0.00000 0.00000 -0.00000 0.00000 2.20833 D54 1.10697 0.00000 0.00001 -0.00000 0.00001 1.10698 D55 -0.99399 0.00000 0.00001 -0.00000 0.00001 -0.99398 D56 -3.08675 0.00000 0.00001 -0.00000 0.00001 -3.08675 D57 -1.06129 -0.00000 0.00001 -0.00000 0.00000 -1.06129 D58 3.12094 -0.00000 0.00001 -0.00000 0.00000 3.12094 D59 1.02817 -0.00000 0.00001 -0.00000 0.00000 1.02817 D60 -3.12774 0.00000 0.00001 -0.00000 0.00001 -3.12773 D61 1.05449 0.00000 0.00001 -0.00000 0.00001 1.05449 D62 -1.03828 0.00000 0.00001 -0.00000 0.00001 -1.03828 D63 1.86203 0.00000 0.00001 -0.00000 0.00001 1.86204 D64 -1.28189 0.00000 0.00001 -0.00000 0.00001 -1.28188 D65 -2.25748 0.00000 0.00001 -0.00000 0.00001 -2.25746 D66 0.88179 0.00000 0.00001 -0.00000 0.00001 0.88180 D67 -0.17287 0.00000 0.00001 -0.00000 0.00001 -0.17286 D68 2.96639 0.00000 0.00001 -0.00000 0.00001 2.96640 D69 0.00785 0.00000 -0.00000 0.00000 0.00000 0.00785 D70 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 -0.00000 -0.00000 0.00000 -0.00000 -3.13536 D72 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D73 3.14006 -0.00000 -0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 -0.00000 -0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 0.00000 0.00000 -0.00000 0.00000 -3.13262 D77 3.13609 0.00000 0.00000 -0.00000 0.00000 3.13609 D78 -0.00378 0.00000 0.00000 -0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 -0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 -0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95580 0.00000 0.00002 0.00000 0.00002 -2.95578 D90 0.18590 0.00000 0.00002 0.00000 0.00002 0.18592 D91 0.19424 0.00000 0.00002 0.00000 0.00002 0.19426 D92 -2.94724 0.00000 0.00002 0.00000 0.00002 -2.94722 D93 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D97 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 0.00000 -3.13327 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.704431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554408 2.612618 2 9 0 -3.554105 -0.918754 1.742605 3 9 0 -6.940544 -0.985277 -1.485649 4 8 0 -0.784113 0.303309 -1.225326 5 7 0 -2.199467 2.004267 0.782246 6 7 0 1.568149 -1.038740 0.239117 7 7 0 -1.991285 2.741563 -0.328075 8 7 0 -3.824351 3.467288 0.764425 9 7 0 8.693694 0.786799 -1.728498 10 6 0 -1.506139 -0.181087 -0.119022 11 6 0 -0.868131 -1.540062 0.288632 12 6 0 -1.384160 0.833179 1.043653 13 6 0 -2.976524 -0.398000 -0.489640 14 6 0 -0.782422 -2.491874 -0.907150 15 6 0 0.497502 -1.352354 0.898678 16 6 0 -3.934370 -0.761368 0.455050 17 6 0 -3.421656 -0.240906 -1.802849 18 6 0 2.667399 -0.934172 1.067758 19 6 0 -5.270292 -0.964685 0.156689 20 6 0 -4.753941 -0.436096 -2.156028 21 6 0 -3.301366 2.439523 1.411871 22 6 0 2.413733 -1.176031 2.390431 23 6 0 -5.653379 -0.794675 -1.165171 24 6 0 3.971997 -0.574265 0.481011 25 6 0 -2.989394 3.607824 -0.294015 26 6 0 5.156440 -0.667286 1.223913 27 6 0 4.031441 -0.129813 -0.846035 28 6 0 6.373268 -0.316085 0.661467 29 6 0 5.243950 0.222386 -1.419625 30 6 0 6.418299 0.131040 -0.664590 31 6 0 7.678715 0.494290 -1.254007 32 1 0 -1.521195 -1.971807 1.054348 33 1 0 -0.339203 1.142128 1.125811 34 1 0 -1.713617 0.407243 1.991255 35 1 0 -0.121854 -2.073018 -1.666957 36 1 0 -1.771674 -2.649995 -1.342626 37 1 0 -0.383974 -3.456953 -0.587173 38 1 0 -1.023636 1.239224 -1.344001 39 1 0 -2.696363 0.033129 -2.559917 40 1 0 -5.980226 -1.242339 0.925493 41 1 0 -5.096633 -0.315144 -3.176441 42 1 0 -3.668940 1.986817 2.322309 43 1 0 3.092683 -1.145364 3.229623 44 1 0 -3.111382 4.364563 -1.055510 45 1 0 5.134141 -1.028091 2.246455 46 1 0 3.113994 -0.062472 -1.418670 47 1 0 7.288002 -0.391219 1.238456 48 1 0 5.287295 0.568583 -2.446161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533268 4.239683 6.295226 0.000000 5 N 4.974403 3.361754 6.046366 2.987780 0.000000 6 N 2.561299 5.339697 8.681909 3.078771 4.873378 7 N 5.886121 4.486429 6.302736 2.864857 1.348984 8 N 7.043142 4.501914 5.882077 4.817979 2.186549 9 N 9.345892 12.843911 15.736221 9.503461 11.244866 10 C 3.802851 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818165 12 C 3.569205 2.875146 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827083 14 C 3.953732 4.144651 6.366079 2.813235 5.007730 15 C 1.744948 4.161219 7.819482 2.982474 4.307447 16 C 5.222681 1.351728 3.585183 3.725765 3.281110 17 C 6.218363 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258016 9.941583 4.324642 5.692304 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371676 4.107543 2.352072 4.143966 4.595015 21 C 5.818013 3.383975 5.776547 4.225492 1.341662 22 C 1.715563 6.008408 10.127334 5.048601 5.829422 23 C 7.477915 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638881 11.095956 5.128577 6.695262 25 C 7.008523 4.995662 6.174800 4.080493 2.086557 26 C 4.699586 8.729598 12.400802 6.498539 7.838471 27 C 4.972452 8.053818 11.023855 4.849847 6.784526 28 C 6.074762 10.004239 13.502427 7.427768 8.882027 29 C 6.290036 9.418476 12.244375 6.031737 7.964157 30 C 6.756562 10.312395 13.430524 7.226260 8.936901 31 C 8.190393 11.711218 14.695765 8.465031 10.198276 32 H 2.790082 2.390678 6.065821 3.303992 4.042680 33 H 3.267981 3.868238 7.411025 2.535628 2.078918 34 H 3.213937 2.281993 6.430299 3.349802 2.061125 35 H 4.399205 4.973710 6.907286 2.506104 5.190311 36 H 4.819702 3.961427 5.432215 3.116254 5.134222 37 H 3.893088 4.681885 7.064351 3.834961 5.915762 38 H 5.159805 4.537321 6.322837 0.973340 2.547311 39 H 6.417859 4.489265 4.494917 2.347515 3.911821 40 H 6.950554 2.580395 2.608046 5.832207 4.985490 41 H 8.324261 5.190448 2.589954 4.773590 5.426273 42 H 5.674316 2.965061 5.834148 4.872590 2.128720 43 H 2.451873 6.814864 11.087158 6.080689 6.626966 44 H 7.964930 5.994906 6.593049 4.683888 3.127289 45 H 4.425598 8.703531 12.638373 6.989394 8.069753 46 H 4.903153 7.429026 10.097019 3.920002 6.111326 47 H 6.776311 10.866634 14.499144 8.468272 9.795843 48 H 7.116032 9.895873 12.363540 6.198613 8.278611 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952218 13.042283 0.000000 10 C 3.211710 2.970009 4.411941 10.371297 0.000000 11 C 2.487817 4.469242 5.834310 10.045476 1.555651 12 C 3.587128 2.427380 3.601532 10.452278 1.547717 13 C 4.647117 3.294489 4.151137 11.795445 1.531810 14 C 2.991774 5.402365 6.896311 10.060870 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513736 4.081592 4.241385 12.908629 2.561756 17 C 5.450167 3.621607 4.528108 12.159087 2.551089 18 C 1.380554 6.096123 7.849056 6.862728 4.403862 19 C 6.839339 4.972238 4.701326 14.199103 3.854723 20 C 6.787394 4.590337 4.962821 13.509890 3.842218 21 C 6.098020 2.198852 1.322498 12.508992 3.526197 22 C 2.315602 6.491688 7.944684 7.762485 4.759482 23 C 7.360847 5.159132 5.023247 14.444961 4.320940 24 C 2.460231 6.870959 8.786212 5.387843 5.524907 25 C 6.530390 1.322039 1.355434 12.104151 4.072654 26 C 3.739470 8.069628 9.897497 4.831486 6.813944 27 C 2.841040 6.692258 8.788981 4.832756 5.585335 28 C 4.877476 8.960701 10.877313 3.508941 7.919118 29 C 4.225326 7.738629 9.875908 3.509230 6.886078 30 C 5.070406 8.811877 10.866670 2.596025 7.949326 31 C 6.474458 9.970782 12.051279 1.157967 9.279324 32 H 3.328553 4.934364 5.913742 10.940663 2.140959 33 H 3.029919 2.720543 4.205143 9.479798 2.159223 34 H 3.991346 3.302339 3.914612 11.058605 2.200556 35 H 2.749356 5.335501 7.093314 9.268022 2.809227 36 H 4.031435 5.490578 6.787805 11.021996 2.768253 37 H 3.215788 6.408758 7.849084 10.085441 3.494241 38 H 3.796411 2.055596 4.153761 9.735453 1.936663 39 H 5.212443 3.579646 4.910912 11.445203 2.724058 40 H 7.582251 5.775340 5.182115 15.049418 4.715371 41 H 7.523892 5.205750 5.608557 13.909851 4.717778 42 H 6.396936 3.226252 2.154750 13.064601 3.916326 43 H 3.358377 7.322032 8.671743 7.725771 5.769958 44 H 7.264280 2.101882 2.150719 12.353669 4.910881 45 H 4.092166 8.462281 10.132099 5.636000 7.099734 46 H 2.467994 5.925866 8.084909 5.652460 4.800915 47 H 5.842489 9.918342 11.772730 3.488053 8.900776 48 H 4.860684 7.885802 10.086251 3.488010 7.219995 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420321 5.879357 4.269422 2.216284 19 C 4.441564 4.372761 2.449539 4.858501 5.828231 20 C 4.721718 4.817099 2.436700 4.643154 6.143973 21 C 4.797853 2.528162 3.431151 6.003466 5.391947 22 C 3.914168 4.502746 6.160764 4.777122 2.434822 23 C 5.056456 5.074943 2.789130 5.164618 6.511821 24 C 4.939292 5.566496 7.018204 5.311188 3.584967 25 C 5.598212 3.473441 4.010619 6.515595 6.179347 26 C 6.158892 6.712923 8.315882 6.568154 4.720255 27 C 5.223224 5.816098 7.022145 5.362494 4.126421 28 C 7.353569 7.851405 9.420742 7.641892 5.971160 29 C 6.586494 7.097370 8.296141 6.629254 5.512087 30 C 7.536131 8.018070 9.411333 7.667392 6.300801 31 C 8.920027 9.355735 10.719821 8.979328 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897964 4.203898 3.029679 35 H 2.159930 4.169749 3.512963 1.090458 2.735953 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764321 3.749633 39 H 3.732505 3.917611 2.133169 3.573576 4.907363 40 H 5.160208 5.044359 3.426037 5.651290 6.478717 41 H 5.602445 5.736750 3.423540 5.338563 6.998339 42 H 4.941584 2.861129 3.751513 6.230574 5.525941 43 H 4.949067 5.360524 7.157287 5.826012 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334229 6.884715 8.582898 6.862478 4.839429 46 H 4.577715 5.205633 6.170096 4.620142 3.725578 47 H 8.291230 8.760336 10.408980 8.610930 6.866594 48 H 7.057956 7.533733 8.547103 6.969679 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400280 4.187313 6.864866 4.128048 4.807188 22 C 6.649516 7.246365 1.368322 8.004906 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116746 25 C 4.532541 4.156459 7.381291 5.129666 4.788947 26 C 9.123751 9.106416 2.508175 10.485426 10.473447 27 C 8.096038 7.515083 2.483990 9.392800 8.887790 28 C 10.319316 10.100447 3.778964 11.672530 11.479000 29 C 9.419328 8.686439 3.763419 10.697813 10.046577 30 C 10.451207 9.912551 4.266727 11.768528 11.285609 31 C 11.805138 11.138221 5.704769 13.107076 12.500007 32 H 2.765454 3.843351 4.315227 3.984447 4.807865 33 H 4.122917 4.471168 3.654319 5.449174 5.722864 34 H 2.942333 4.211023 4.673921 4.230574 5.211022 35 H 4.556163 3.776744 4.068853 5.573195 4.937098 36 H 3.387595 2.956003 5.334732 4.162756 3.802221 37 H 4.577960 4.587846 4.291164 5.535416 5.539268 38 H 3.963751 2.855140 4.915686 5.014316 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333111 4.694765 7.089094 3.995698 5.206077 43 H 7.564733 8.281330 2.213397 8.911505 9.543469 44 H 5.406873 4.676017 8.122757 5.876326 5.191866 45 H 9.247603 9.498325 2.735501 10.612416 10.840041 46 H 7.326576 6.549362 2.672384 8.578578 7.911238 47 H 11.255770 11.134132 4.655525 12.617837 12.511311 48 H 9.758325 8.770117 4.633547 10.981274 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833167 0.000000 23 C 4.757431 8.824174 0.000000 24 C 7.927876 2.536965 9.767618 0.000000 25 C 2.091005 7.699695 5.218978 8.157910 0.000000 26 C 9.012329 3.023578 11.071411 1.401236 9.323909 27 C 8.091333 3.766465 9.712859 1.400757 7.972877 28 C 10.087369 4.405307 12.173984 2.421843 10.196541 29 C 9.271219 4.947951 10.947646 2.421763 8.973079 30 C 10.203561 5.203665 12.117464 2.791818 10.036435 31 C 11.465296 6.617547 13.394553 4.229876 11.154561 32 H 4.770395 4.231080 4.835996 5.697104 5.925030 33 H 3.246455 3.814680 6.102481 4.684893 3.888325 34 H 2.643254 4.438594 5.189351 5.964093 4.134463 35 H 6.320720 4.867873 5.699449 4.860004 6.509971 36 H 5.985850 5.798786 4.305965 6.373701 6.460861 37 H 6.875738 4.679305 5.931984 5.331547 7.535598 38 H 3.771419 5.620938 5.059965 5.619231 3.252221 39 H 4.683146 7.216723 3.372613 7.354128 4.242478 40 H 4.579187 8.521091 2.162894 9.984519 5.827208 41 H 5.644801 9.388119 2.141289 9.781827 5.304575 42 H 1.081180 6.856177 4.882337 8.266404 3.151920 43 H 7.552450 1.079887 9.794427 2.941805 8.485310 44 H 3.135258 8.549830 5.752523 8.770814 1.080467 45 H 9.158529 2.728229 11.316549 2.161789 9.692137 46 H 7.445051 4.029842 8.801546 2.146367 7.210219 47 H 10.962567 5.069661 13.168885 3.406335 11.133987 48 H 9.599475 5.890132 11.099449 3.406530 9.075919 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075786 7.530088 8.391202 33 H 5.786683 4.960699 6.884712 6.204577 7.063403 34 H 6.995793 6.429955 8.227347 7.750872 8.559080 35 H 6.180097 4.658306 7.120041 5.841396 6.973966 36 H 7.649642 6.346185 8.706527 7.581259 8.675802 37 H 6.462079 5.534687 7.555427 6.775252 7.690942 38 H 6.958614 5.260802 7.820171 6.349986 7.554605 39 H 8.744968 6.944586 9.631068 8.024005 9.310150 40 H 11.155495 10.227878 12.390983 11.559720 12.575291 41 H 11.163003 9.422679 12.094965 10.502524 11.794156 42 H 9.281060 8.591529 10.435884 9.826235 10.682596 43 H 2.917280 4.303904 4.247983 5.302282 5.277672 44 H 9.943448 8.441754 10.715179 9.332835 10.435054 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388697 3.331487 0.000000 34 H 9.937565 2.564119 1.782712 0.000000 35 H 8.222558 3.061683 4.264266 4.697651 0.000000 36 H 9.960132 2.503630 4.746088 4.523808 1.777639 37 H 9.003551 2.488678 4.907939 4.832003 1.774801 38 H 8.734640 4.038609 2.564731 3.506023 3.447964 39 H 10.467106 4.296941 4.513388 4.671073 3.444028 40 H 13.940328 4.520142 6.127556 4.696905 6.459981 41 H 12.944514 5.781684 6.577701 6.218659 5.487904 42 H 11.991119 4.678807 3.637616 2.535338 6.706588 43 H 6.619901 5.167465 4.629956 5.200449 5.930454 44 H 11.464930 6.865114 4.777785 5.186223 7.124156 45 H 4.587563 6.826801 5.993596 7.001222 6.635673 46 H 4.601497 5.589844 4.455336 5.929085 3.817676 47 H 2.673790 8.951765 7.780623 9.068263 8.134853 48 H 2.673132 8.066144 6.689202 8.290323 6.069934 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799587 0.000000 39 H 3.088042 4.628124 2.393978 0.000000 40 H 4.983750 6.205700 5.989702 4.955669 0.000000 41 H 4.457551 6.227714 4.728975 2.502537 4.297242 42 H 6.207365 6.992189 4.582396 5.347797 4.209582 43 H 6.843343 5.656723 6.599119 8.271679 9.361415 44 H 7.147117 8.296639 3.769570 4.603999 6.602423 45 H 7.949991 6.661712 7.479994 9.249010 11.194641 46 H 5.529088 4.944661 4.338199 5.922147 9.465306 47 H 9.687197 8.461138 8.854984 10.690895 13.299181 48 H 7.836203 7.198894 6.441457 8.002403 11.899770 41 42 43 44 45 41 H 0.000000 42 H 6.129729 0.000000 43 H 10.430332 7.506885 0.000000 44 H 5.508106 4.168238 9.338742 0.000000 45 H 11.601071 9.305357 2.268903 10.390975 0.000000 46 H 8.400476 8.012659 4.772813 7.647603 4.294946 47 H 13.148242 11.264296 4.704698 11.663058 2.461866 48 H 10.447021 10.245186 6.322061 9.321007 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871283833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3357 2938. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000668 -0.000003124 -0.000001922 2 9 0.000000388 -0.000002435 -0.000000327 3 9 -0.000000228 0.000001265 0.000000213 4 8 -0.000000264 0.000001410 0.000000650 5 7 -0.000000093 -0.000001182 0.000003114 6 7 0.000000030 -0.000000254 -0.000001543 7 7 -0.000000138 0.000000283 0.000003882 8 7 -0.000000132 -0.000001373 0.000005071 9 7 -0.000000372 0.000002738 -0.000000606 10 6 -0.000000043 -0.000000023 0.000000173 11 6 0.000000109 -0.000000415 -0.000001623 12 6 0.000000165 -0.000001427 0.000001394 13 6 -0.000000111 0.000000340 0.000000211 14 6 0.000000012 0.000001033 -0.000002792 15 6 0.000000315 -0.000001062 -0.000001663 16 6 0.000000184 -0.000000849 -0.000000180 17 6 -0.000000265 0.000001932 0.000000557 18 6 0.000000220 -0.000001130 -0.000001492 19 6 0.000000129 -0.000000628 -0.000000044 20 6 -0.000000371 0.000002267 0.000000453 21 6 0.000000096 -0.000001978 0.000003664 22 6 0.000000496 -0.000002788 -0.000001678 23 6 -0.000000194 0.000000951 0.000000292 24 6 0.000000161 -0.000000300 -0.000001351 25 6 -0.000000440 0.000000197 0.000005103 26 6 0.000000413 -0.000001088 -0.000001627 27 6 -0.000000128 0.000001331 -0.000000961 28 6 0.000000160 -0.000000231 -0.000001708 29 6 -0.000000051 0.000002060 -0.000000521 30 6 -0.000000014 0.000001313 -0.000001012 31 6 -0.000000613 0.000002015 -0.000000588 32 1 0.000000366 -0.000001426 -0.000002018 33 1 0.000000125 -0.000001418 0.000001578 34 1 0.000000354 -0.000002572 0.000000911 35 1 -0.000000169 0.000002003 -0.000002398 36 1 -0.000000040 0.000001483 -0.000002786 37 1 0.000000154 0.000000663 -0.000004049 38 1 -0.000000342 0.000001544 0.000001813 39 1 -0.000000505 0.000002916 0.000000662 40 1 0.000000269 -0.000001618 -0.000000277 41 1 -0.000000601 0.000003486 0.000000679 42 1 0.000000293 -0.000003145 0.000003181 43 1 0.000000697 -0.000003731 -0.000001886 44 1 -0.000000523 0.000001037 0.000006040 45 1 0.000000479 -0.000002340 -0.000002098 46 1 -0.000000306 0.000001913 -0.000000567 47 1 0.000000208 -0.000000955 -0.000001745 48 1 -0.000000544 0.000003317 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000075 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 75 113 DE= 2.77D-11 DEPred=-1.70D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00154 0.00251 0.00339 0.00452 0.00603 Eigenvalues --- 0.00685 0.00954 0.01345 0.01516 0.01537 Eigenvalues --- 0.01641 0.01836 0.01942 0.02086 0.02108 Eigenvalues --- 0.02149 0.02153 0.02183 0.02189 0.02201 Eigenvalues --- 0.02203 0.02209 0.02211 0.02237 0.02267 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02500 Eigenvalues --- 0.02524 0.02708 0.02805 0.03042 0.04119 Eigenvalues --- 0.04892 0.05215 0.05336 0.05638 0.05718 Eigenvalues --- 0.05739 0.05865 0.06911 0.07072 0.07350 Eigenvalues --- 0.07859 0.08502 0.08718 0.09257 0.12461 Eigenvalues --- 0.13938 0.14782 0.15497 0.15945 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16025 0.16060 0.16094 0.16350 0.17242 Eigenvalues --- 0.17573 0.19251 0.20411 0.21076 0.22041 Eigenvalues --- 0.22481 0.22751 0.23306 0.23849 0.24105 Eigenvalues --- 0.24295 0.24619 0.24924 0.24972 0.25186 Eigenvalues --- 0.25301 0.25856 0.26002 0.27147 0.27918 Eigenvalues --- 0.28335 0.29227 0.29769 0.31067 0.31637 Eigenvalues --- 0.32646 0.33931 0.34173 0.34236 0.34567 Eigenvalues --- 0.34576 0.34655 0.34803 0.35143 0.35279 Eigenvalues --- 0.35472 0.35528 0.35538 0.35595 0.35667 Eigenvalues --- 0.35720 0.35770 0.35991 0.36110 0.36498 Eigenvalues --- 0.37065 0.40377 0.40909 0.42326 0.42566 Eigenvalues --- 0.43062 0.43470 0.44458 0.45941 0.46397 Eigenvalues --- 0.46838 0.47119 0.47359 0.47587 0.47667 Eigenvalues --- 0.48054 0.49842 0.50206 0.50502 0.52769 Eigenvalues --- 0.52953 0.53420 0.55105 0.56608 0.60786 Eigenvalues --- 0.63988 0.67413 1.30415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.44411396D-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: 0.32293 0.67707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 0.00000 -0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 -0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 -0.00000 0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A54 1.92533 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.067150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554393 2.612621 2 9 0 -3.554110 -0.918768 1.742600 3 9 0 -6.940538 -0.985281 -1.485667 4 8 0 -0.784112 0.303323 -1.225316 5 7 0 -2.199478 2.004266 0.782259 6 7 0 1.568152 -1.038737 0.239117 7 7 0 -1.991293 2.741570 -0.328056 8 7 0 -3.824371 3.467279 0.764436 9 7 0 8.693701 0.786770 -1.728512 10 6 0 -1.506140 -0.181081 -0.119016 11 6 0 -0.868128 -1.540056 0.288633 12 6 0 -1.384169 0.833180 1.043665 13 6 0 -2.976523 -0.397997 -0.489641 14 6 0 -0.782418 -2.491864 -0.907151 15 6 0 0.497504 -1.352347 0.898679 16 6 0 -3.934371 -0.761375 0.455044 17 6 0 -3.421651 -0.240896 -1.802849 18 6 0 2.667401 -0.934166 1.067758 19 6 0 -5.270291 -0.964694 0.156677 20 6 0 -4.753934 -0.436088 -2.156035 21 6 0 -3.301384 2.439512 1.411879 22 6 0 2.413736 -1.176018 2.390432 23 6 0 -5.653374 -0.794677 -1.165184 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989406 3.607826 -0.293997 26 6 0 5.156441 -0.667262 1.223918 27 6 0 4.031448 -0.129844 -0.846047 28 6 0 6.373269 -0.316069 0.661469 29 6 0 5.243959 0.222347 -1.419641 30 6 0 6.418304 0.131024 -0.664599 31 6 0 7.678721 0.494267 -1.254019 32 1 0 -1.521191 -1.971805 1.054349 33 1 0 -0.339213 1.142133 1.125828 34 1 0 -1.713628 0.407239 1.991263 35 1 0 -0.121852 -2.073003 -1.666959 36 1 0 -1.771670 -2.649987 -1.342627 37 1 0 -0.383965 -3.456942 -0.587178 38 1 0 -1.023637 1.239238 -1.343986 39 1 0 -2.696356 0.033147 -2.559913 40 1 0 -5.980226 -1.242356 0.925477 41 1 0 -5.096623 -0.315130 -3.176448 42 1 0 -3.668962 1.986799 2.322312 43 1 0 3.092685 -1.145350 3.229624 44 1 0 -3.111393 4.364570 -1.055488 45 1 0 5.134140 -1.028042 2.246469 46 1 0 3.114004 -0.062520 -1.418689 47 1 0 7.288001 -0.391184 1.238464 48 1 0 5.287306 0.568520 -2.446185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533261 4.239684 6.295226 0.000000 5 N 4.974396 3.361757 6.046365 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873388 7 N 5.886111 4.486434 6.302738 2.864858 1.348984 8 N 7.043136 4.501916 5.882070 4.817977 2.186549 9 N 9.345892 12.843923 15.736218 9.503466 11.244893 10 C 3.802847 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350597 2.386870 3.818165 12 C 3.569198 2.875148 6.370052 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827083 14 C 3.953736 4.144646 6.366075 2.813237 5.007730 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754329 3.635553 18 C 2.535283 6.258023 9.941584 4.324640 5.692312 19 C 6.533481 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107543 2.352072 4.143966 4.595013 21 C 5.818009 3.383976 5.776541 4.225490 1.341662 22 C 1.715563 6.008415 10.127337 5.048594 5.829423 23 C 7.477918 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638890 11.095956 5.128577 6.695277 25 C 7.008515 4.995665 6.174800 4.080493 2.086557 26 C 4.699586 8.729604 12.400802 6.498534 7.838474 27 C 4.972453 8.053831 11.023854 4.849855 6.784560 28 C 6.074762 10.004247 13.502426 7.427766 8.882035 29 C 6.290037 9.418488 12.244374 6.031746 7.964192 30 C 6.756563 10.312406 13.430523 7.226263 8.936924 31 C 8.190394 11.711229 14.695763 8.465035 10.198301 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267969 3.868240 7.411024 2.535628 2.078918 34 H 3.213934 2.281995 6.430299 3.349802 2.061125 35 H 4.399209 4.973705 6.907278 2.506105 5.190311 36 H 4.819705 3.961418 5.432210 3.116259 5.134222 37 H 3.893095 4.681881 7.064350 3.834962 5.915762 38 H 5.159796 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950559 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674315 2.965059 5.834139 4.872588 2.128720 43 H 2.451873 6.814871 11.087162 6.080682 6.626965 44 H 7.964920 5.994910 6.593050 4.683888 3.127289 45 H 4.425597 8.703534 12.638374 6.989386 8.069743 46 H 4.903154 7.429041 10.097018 3.920018 6.111372 47 H 6.776311 10.866640 14.499144 8.468267 9.795845 48 H 7.116033 9.895887 12.363538 6.198626 8.278657 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952243 13.042317 0.000000 10 C 3.211714 2.970010 4.411939 10.371305 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555652 12 C 3.587139 2.427380 3.601532 10.452300 1.547717 13 C 4.647118 3.294491 4.151134 11.795449 1.531810 14 C 2.991770 5.402367 6.896308 10.060860 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513739 4.081596 4.241384 12.908635 2.561756 17 C 5.450166 3.621608 4.528101 12.159086 2.551089 18 C 1.380554 6.096128 7.849065 6.862728 4.403864 19 C 6.839341 4.972242 4.701324 14.199107 3.854723 20 C 6.787393 4.590338 4.962813 13.509887 3.842218 21 C 6.098031 2.198852 1.322498 12.509024 3.526195 22 C 2.315602 6.491683 7.944686 7.762486 4.759480 23 C 7.360847 5.159134 5.023242 14.444960 4.320940 24 C 2.460231 6.870970 8.786228 5.387843 5.524911 25 C 6.530398 1.322040 1.355434 12.104180 4.072654 26 C 3.739471 8.069626 9.897501 4.831486 6.813944 27 C 2.841038 6.692290 8.789018 4.832755 5.585345 28 C 4.877477 8.960705 10.877324 3.508941 7.919121 29 C 4.225324 7.738664 9.875949 3.509230 6.886088 30 C 5.070406 8.811898 10.866698 2.596025 7.949332 31 C 6.474458 9.970805 12.051310 1.157967 9.279331 32 H 3.328552 4.934364 5.913740 10.940661 2.140959 33 H 3.029933 2.720542 4.205143 9.479825 2.159224 34 H 3.991358 3.302339 3.914612 11.058628 2.200556 35 H 2.749353 5.335503 7.093310 9.268013 2.809226 36 H 4.031433 5.490581 6.787801 11.021987 2.768254 37 H 3.215780 6.408760 7.849082 10.085423 3.494241 38 H 3.796413 2.055596 4.153760 9.735463 1.936663 39 H 5.212441 3.579645 4.910904 11.445199 2.724057 40 H 7.582253 5.775344 5.182114 15.049424 4.715371 41 H 7.523890 5.205750 5.608548 13.909844 4.717778 42 H 6.396948 3.226252 2.154750 13.064635 3.916323 43 H 3.358377 7.322026 8.671745 7.725773 5.769956 44 H 7.264287 2.101882 2.150719 12.353698 4.910881 45 H 4.092169 8.462266 10.132089 5.636000 7.099731 46 H 2.467990 5.925915 8.084959 5.652460 4.800930 47 H 5.842490 9.918338 11.772733 3.488053 8.900776 48 H 4.860682 7.885850 10.086305 3.488010 7.220009 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845124 4.493059 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441564 4.372762 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431147 6.003463 5.391950 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164614 6.511822 24 C 4.939292 5.566510 7.018206 5.311184 3.584967 25 C 5.598212 3.473441 4.010618 6.515595 6.179348 26 C 6.158893 6.712927 8.315882 6.568157 4.720256 27 C 5.223222 5.816127 7.022150 5.362479 4.126420 28 C 7.353570 7.851413 9.420743 7.641892 5.971160 29 C 6.586492 7.097398 8.296147 6.629239 5.512087 30 C 7.536130 8.018090 9.411336 7.667384 6.300801 31 C 8.920026 9.355756 10.719824 8.979319 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897963 4.203898 3.029684 35 H 2.159930 4.169751 3.512958 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749630 39 H 3.732507 3.917609 2.133168 3.573579 4.907362 40 H 5.160208 5.044360 3.426037 5.651284 6.478720 41 H 5.602446 5.736749 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751507 6.230570 5.525945 43 H 4.949067 5.360524 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797959 7.242708 7.037474 45 H 6.334232 6.884710 8.582896 6.862489 4.839432 46 H 4.577711 5.205672 6.170105 4.620117 3.725576 47 H 8.291232 8.760339 10.408979 8.610934 6.866596 48 H 7.057953 7.533769 8.547111 6.969658 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400277 4.187306 6.864877 4.128044 4.807181 22 C 6.649519 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532543 4.156456 7.381297 5.129667 4.788944 26 C 9.123754 9.106414 2.508175 10.485429 10.473445 27 C 8.096045 7.515084 2.483991 9.392805 8.887789 28 C 10.319320 10.100444 3.778965 11.672533 11.478998 29 C 9.419336 8.686440 3.763419 10.697817 10.046575 30 C 10.451213 9.912550 4.266727 11.768532 11.285606 31 C 11.805144 11.138219 5.704769 13.107080 12.500004 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122918 4.471167 3.654329 5.449174 5.722863 34 H 2.942333 4.211022 4.673933 4.230574 5.211021 35 H 4.556157 3.776739 4.068852 5.573188 4.937091 36 H 3.387588 2.956005 5.334730 4.162748 3.802221 37 H 4.577957 4.587848 4.291160 5.535413 5.539269 38 H 3.963752 2.855139 4.915685 5.014317 4.169083 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400267 1.083194 42 H 3.333106 4.694757 7.089108 3.995691 5.206067 43 H 7.564737 8.281328 2.213398 8.911510 9.543469 44 H 5.406876 4.676015 8.122761 5.876328 5.191864 45 H 9.247605 9.498322 2.735502 10.612418 10.840039 46 H 7.326586 6.549365 2.672384 8.578583 7.911237 47 H 11.255773 11.134128 4.655525 12.617840 12.511308 48 H 9.758334 8.770118 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757425 8.824176 0.000000 24 C 7.927894 2.536966 9.767619 0.000000 25 C 2.091005 7.699693 5.218978 8.157923 0.000000 26 C 9.012336 3.023578 11.071412 1.401236 9.323909 27 C 8.091369 3.766466 9.712859 1.400757 7.972912 28 C 10.087382 4.405307 12.173984 2.421843 10.196547 29 C 9.271258 4.947953 10.947646 2.421763 8.973118 30 C 10.203589 5.203666 12.117464 2.791818 10.036459 31 C 11.465326 6.617548 13.394552 4.229876 11.154588 32 H 4.770392 4.231081 4.836000 5.697104 5.925030 33 H 3.246456 3.814679 6.102481 4.684910 3.888325 34 H 2.643254 4.438600 5.189350 5.964109 4.134463 35 H 6.320717 4.867874 5.699442 4.860001 6.509970 36 H 5.985845 5.798787 4.305960 6.373697 6.460862 37 H 6.875736 4.679306 5.931983 5.331538 7.535598 38 H 3.771417 5.620931 5.059965 5.619234 3.252220 39 H 4.683139 7.216719 3.372613 7.354124 4.242474 40 H 4.579185 8.521097 2.162894 9.984524 5.827211 41 H 5.644792 9.388118 2.141289 9.781824 5.304571 42 H 1.081180 6.856185 4.882328 8.266424 3.151920 43 H 7.552454 1.079887 9.794430 2.941806 8.485306 44 H 3.135258 8.549826 5.752523 8.770825 1.080467 45 H 9.158523 2.728227 11.316549 2.161789 9.692123 46 H 7.445098 4.029845 8.801547 2.146367 7.210270 47 H 10.962573 5.069661 13.168885 3.406335 11.133985 48 H 9.599525 5.890134 11.099449 3.406530 9.075972 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075786 7.530085 8.391201 33 H 5.786687 4.960735 6.884723 6.204613 7.063427 34 H 6.995800 6.429983 8.227359 7.750901 8.559101 35 H 6.180101 4.658290 7.120042 5.841380 6.973959 36 H 7.649645 6.346171 8.706527 7.581245 8.675795 37 H 6.462081 5.534661 7.555424 6.775227 7.690928 38 H 6.958609 5.260818 7.820169 6.350004 7.554614 39 H 8.744963 6.944585 9.631063 8.024003 9.310147 40 H 11.155499 10.227884 12.390987 11.559726 12.575296 41 H 11.162999 9.422674 12.094960 10.502518 11.794151 42 H 9.281070 8.591565 10.435900 9.826274 10.682625 43 H 2.917278 4.303908 4.247983 5.302286 5.277674 44 H 9.943446 8.441789 10.715183 9.332873 10.435077 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388723 3.331485 0.000000 34 H 9.937587 2.564116 1.782712 0.000000 35 H 8.222550 3.061683 4.264270 4.697652 0.000000 36 H 9.960124 2.503629 4.746090 4.523806 1.777639 37 H 9.003535 2.488679 4.907941 4.832003 1.774801 38 H 8.734650 4.038609 2.564731 3.506023 3.447965 39 H 10.467102 4.296945 4.513387 4.671071 3.444026 40 H 13.940333 4.520144 6.127557 4.696906 6.459973 41 H 12.944508 5.781689 6.577700 6.218658 5.487898 42 H 11.991151 4.678804 3.637618 2.535338 6.706584 43 H 6.619903 5.167466 4.629953 5.200453 5.930456 44 H 11.464956 6.865115 4.777784 5.186223 7.124156 45 H 4.587563 6.826805 5.993587 7.001220 6.635684 46 H 4.601496 5.589840 4.455386 5.929121 3.817648 47 H 2.673790 8.951767 7.780626 9.068269 8.134858 48 H 2.673132 8.066141 6.689247 8.290358 6.069912 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799588 0.000000 39 H 3.088048 4.628127 2.393977 0.000000 40 H 4.983741 6.205695 5.989703 4.955669 0.000000 41 H 4.457553 6.227716 4.728974 2.502538 4.297242 42 H 6.207357 6.992186 4.582394 5.347789 4.209576 43 H 6.843344 5.656725 6.599111 8.271675 9.361422 44 H 7.147119 8.296639 3.769570 4.603995 6.602427 45 H 7.950001 6.661726 7.479982 9.249005 11.194645 46 H 5.529066 4.944623 4.338228 5.922147 9.465313 47 H 9.687200 8.461141 8.854978 10.690889 13.299185 48 H 7.836184 7.198859 6.441483 8.002401 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.430331 7.506894 0.000000 44 H 5.508103 4.168238 9.338736 0.000000 45 H 11.601068 9.305355 2.268896 10.390957 0.000000 46 H 8.400472 8.012704 4.772817 7.647654 4.294946 47 H 13.148238 11.264305 4.704695 11.663053 2.461865 48 H 10.447015 10.245234 6.322065 9.321061 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867809476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1618 971. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000618 -0.000003180 -0.000001888 2 9 0.000000420 -0.000002422 -0.000000337 3 9 -0.000000191 0.000001273 0.000000239 4 8 -0.000000254 0.000001402 0.000000638 5 7 0.000000028 -0.000001180 0.000002861 6 7 0.000000136 -0.000000190 -0.000001445 7 7 -0.000000349 0.000000289 0.000003894 8 7 -0.000000129 -0.000001194 0.000005075 9 7 -0.000000365 0.000002775 -0.000000595 10 6 0.000000003 0.000000043 0.000000158 11 6 0.000000204 -0.000000433 -0.000001587 12 6 0.000000136 -0.000001429 0.000001404 13 6 -0.000000018 0.000000360 0.000000274 14 6 0.000000015 0.000001064 -0.000002772 15 6 0.000000232 -0.000001074 -0.000001692 16 6 0.000000142 -0.000000871 -0.000000023 17 6 -0.000000404 0.000001916 0.000000376 18 6 0.000000387 -0.000001128 -0.000001522 19 6 0.000000052 -0.000000617 -0.000000102 20 6 -0.000000354 0.000002256 0.000000508 21 6 0.000000046 -0.000001993 0.000003807 22 6 0.000000526 -0.000002742 -0.000001890 23 6 -0.000000167 0.000000968 0.000000212 24 6 0.000000062 -0.000000307 -0.000001360 25 6 -0.000000245 0.000000022 0.000005024 26 6 0.000000196 -0.000001171 -0.000001712 27 6 -0.000000150 0.000001314 -0.000000713 28 6 0.000000195 -0.000000338 -0.000001510 29 6 -0.000000336 0.000002137 -0.000000649 30 6 -0.000000127 0.000001288 -0.000000925 31 6 -0.000000285 0.000002072 -0.000000755 32 1 0.000000319 -0.000001436 -0.000002008 33 1 0.000000129 -0.000001426 0.000001575 34 1 0.000000333 -0.000002604 0.000000949 35 1 -0.000000161 0.000002006 -0.000002415 36 1 -0.000000067 0.000001482 -0.000002795 37 1 0.000000154 0.000000668 -0.000004042 38 1 -0.000000346 0.000001550 0.000001825 39 1 -0.000000500 0.000002896 0.000000662 40 1 0.000000271 -0.000001606 -0.000000267 41 1 -0.000000577 0.000003473 0.000000717 42 1 0.000000282 -0.000003175 0.000003274 43 1 0.000000689 -0.000003737 -0.000001865 44 1 -0.000000546 0.000001031 0.000006050 45 1 0.000000513 -0.000002387 -0.000002132 46 1 -0.000000271 0.000001960 -0.000000564 47 1 0.000000264 -0.000000995 -0.000001763 48 1 -0.000000510 0.000003388 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000030 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 75 114 DE= -4.14D-11 DEPred=-3.07D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00205 0.00342 0.00449 0.00595 Eigenvalues --- 0.00656 0.00951 0.01335 0.01517 0.01529 Eigenvalues --- 0.01638 0.01836 0.01941 0.02085 0.02108 Eigenvalues --- 0.02148 0.02153 0.02184 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02237 0.02265 Eigenvalues --- 0.02272 0.02279 0.02284 0.02318 0.02500 Eigenvalues --- 0.02521 0.02697 0.02798 0.03020 0.04122 Eigenvalues --- 0.04898 0.05211 0.05342 0.05640 0.05717 Eigenvalues --- 0.05748 0.05861 0.06891 0.06974 0.07277 Eigenvalues --- 0.07846 0.08501 0.08743 0.09259 0.12397 Eigenvalues --- 0.14356 0.14858 0.15451 0.15947 0.15984 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16025 0.16060 0.16095 0.16352 0.17262 Eigenvalues --- 0.17557 0.19394 0.20675 0.21082 0.22040 Eigenvalues --- 0.22487 0.22749 0.23287 0.23858 0.24109 Eigenvalues --- 0.24293 0.24586 0.24919 0.24975 0.25192 Eigenvalues --- 0.25299 0.25865 0.25993 0.27138 0.27993 Eigenvalues --- 0.28389 0.29205 0.29749 0.31133 0.31686 Eigenvalues --- 0.32689 0.33937 0.34189 0.34280 0.34572 Eigenvalues --- 0.34577 0.34677 0.34795 0.35084 0.35278 Eigenvalues --- 0.35473 0.35532 0.35541 0.35590 0.35666 Eigenvalues --- 0.35722 0.35777 0.35996 0.36111 0.36497 Eigenvalues --- 0.37052 0.40402 0.40802 0.42304 0.42576 Eigenvalues --- 0.43078 0.43534 0.44467 0.45939 0.46389 Eigenvalues --- 0.46841 0.47093 0.47366 0.47560 0.47671 Eigenvalues --- 0.48037 0.49914 0.50077 0.50369 0.52744 Eigenvalues --- 0.52938 0.53317 0.55091 0.56585 0.60791 Eigenvalues --- 0.63996 0.67170 1.30369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.71489912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75974 0.24026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.767959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554389 2.612622 2 9 0 -3.554110 -0.918767 1.742600 3 9 0 -6.940537 -0.985281 -1.485667 4 8 0 -0.784111 0.303323 -1.225314 5 7 0 -2.199479 2.004266 0.782258 6 7 0 1.568152 -1.038737 0.239118 7 7 0 -1.991292 2.741571 -0.328056 8 7 0 -3.824374 3.467276 0.764429 9 7 0 8.693701 0.786769 -1.728513 10 6 0 -1.506139 -0.181080 -0.119015 11 6 0 -0.868128 -1.540056 0.288635 12 6 0 -1.384169 0.833180 1.043665 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782418 -2.491864 -0.907149 15 6 0 0.497505 -1.352346 0.898680 16 6 0 -3.934371 -0.761375 0.455045 17 6 0 -3.421650 -0.240896 -1.802849 18 6 0 2.667402 -0.934166 1.067759 19 6 0 -5.270291 -0.964694 0.156677 20 6 0 -4.753933 -0.436089 -2.156034 21 6 0 -3.301388 2.439511 1.411874 22 6 0 2.413736 -1.176015 2.390433 23 6 0 -5.653374 -0.794677 -1.165183 24 6 0 3.972001 -0.574264 0.481009 25 6 0 -2.989406 3.607825 -0.294002 26 6 0 5.156443 -0.667271 1.223915 27 6 0 4.031447 -0.129834 -0.846044 28 6 0 6.373271 -0.316078 0.661466 29 6 0 5.243957 0.222357 -1.419638 30 6 0 6.418304 0.131024 -0.664599 31 6 0 7.678720 0.494266 -1.254020 32 1 0 -1.521191 -1.971805 1.054351 33 1 0 -0.339214 1.142134 1.125829 34 1 0 -1.713629 0.407240 1.991264 35 1 0 -0.121853 -2.073003 -1.666957 36 1 0 -1.771670 -2.649989 -1.342623 37 1 0 -0.383964 -3.456942 -0.587175 38 1 0 -1.023635 1.239237 -1.343985 39 1 0 -2.696355 0.033146 -2.559913 40 1 0 -5.980226 -1.242355 0.925477 41 1 0 -5.096622 -0.315131 -3.176447 42 1 0 -3.668968 1.986797 2.322306 43 1 0 3.092686 -1.145344 3.229625 44 1 0 -3.111392 4.364568 -1.055493 45 1 0 5.134142 -1.028059 2.246463 46 1 0 3.114001 -0.062504 -1.418683 47 1 0 7.288004 -0.391201 1.238457 48 1 0 5.287303 0.568537 -2.446179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533259 4.239683 6.295226 0.000000 5 N 4.974395 3.361756 6.046364 2.987779 0.000000 6 N 2.561299 5.339703 8.681909 3.078771 4.873389 7 N 5.886109 4.486434 6.302739 2.864858 1.348984 8 N 7.043136 4.501914 5.882063 4.817975 2.186549 9 N 9.345892 12.843922 15.736217 9.503464 11.244894 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569197 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953736 4.144645 6.366075 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258023 9.941584 4.324639 5.692313 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818009 3.383973 5.776534 4.225488 1.341662 22 C 1.715563 6.008415 10.127337 5.048593 5.829423 23 C 7.477918 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638890 11.095956 5.128576 6.695277 25 C 7.008514 4.995665 6.174797 4.080491 2.086557 26 C 4.699586 8.729606 12.400802 6.498535 7.838480 27 C 4.972453 8.053829 11.023853 4.849852 6.784555 28 C 6.074763 10.004248 13.502426 7.427766 8.882040 29 C 6.290037 9.418487 12.244372 6.031743 7.964188 30 C 6.756562 10.312406 13.430522 7.226262 8.936924 31 C 8.190393 11.711229 14.695762 8.465034 10.198302 32 H 2.790084 2.390677 6.065825 3.303992 4.042679 33 H 3.267968 3.868239 7.411024 2.535629 2.078918 34 H 3.213934 2.281994 6.430298 3.349803 2.061125 35 H 4.399210 4.973704 6.907276 2.506104 5.190309 36 H 4.819705 3.961417 5.432210 3.116261 5.134222 37 H 3.893095 4.681882 7.064351 3.834961 5.915762 38 H 5.159794 4.537322 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347516 3.911817 40 H 6.950560 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674316 2.965055 5.834129 4.872586 2.128720 43 H 2.451873 6.814871 11.087162 6.080680 6.626965 44 H 7.964919 5.994910 6.593048 4.683886 3.127289 45 H 4.425598 8.703537 12.638375 6.989387 8.069752 46 H 4.903154 7.429038 10.097017 3.920012 6.111362 47 H 6.776311 10.866642 14.499144 8.468268 9.795852 48 H 7.116033 9.895885 12.363536 6.198622 8.278650 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952241 13.042319 0.000000 10 C 3.211714 2.970011 4.411937 10.371304 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587140 2.427380 3.601532 10.452300 1.547717 13 C 4.647118 3.294492 4.151129 11.795448 1.531810 14 C 2.991770 5.402367 6.896305 10.060859 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081597 4.241380 12.908635 2.561756 17 C 5.450166 3.621609 4.528095 12.159085 2.551089 18 C 1.380554 6.096127 7.849067 6.862728 4.403864 19 C 6.839341 4.972243 4.701318 14.199106 3.854723 20 C 6.787393 4.590339 4.962806 13.509885 3.842218 21 C 6.098032 2.198852 1.322498 12.509026 3.526193 22 C 2.315602 6.491682 7.944687 7.762486 4.759480 23 C 7.360847 5.159135 5.023235 14.444959 4.320940 24 C 2.460230 6.870969 8.786230 5.387842 5.524911 25 C 6.530398 1.322039 1.355434 12.104180 4.072653 26 C 3.739471 8.069630 9.897509 4.831486 6.813945 27 C 2.841039 6.692283 8.789013 4.832755 5.585343 28 C 4.877477 8.960708 10.877331 3.508941 7.919121 29 C 4.225325 7.738657 9.875945 3.509230 6.886086 30 C 5.070406 8.811896 10.866699 2.596025 7.949332 31 C 6.474458 9.970804 12.051312 1.157967 9.279331 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029934 2.720541 4.205144 9.479826 2.159224 34 H 3.991360 3.302339 3.914612 11.058630 2.200556 35 H 2.749354 5.335502 7.093306 9.268013 2.809225 36 H 4.031432 5.490583 6.787797 11.021987 2.768254 37 H 3.215778 6.408760 7.849080 10.085421 3.494241 38 H 3.796412 2.055596 4.153758 9.735461 1.936663 39 H 5.212441 3.579646 4.910899 11.445198 2.724058 40 H 7.582254 5.775345 5.182109 15.049423 4.715371 41 H 7.523890 5.205751 5.608541 13.909842 4.717778 42 H 6.396949 3.226252 2.154750 13.064639 3.916320 43 H 3.358377 7.322024 8.671746 7.725773 5.769956 44 H 7.264287 2.101882 2.150719 12.353697 4.910880 45 H 4.092167 8.462274 10.132102 5.636000 7.099733 46 H 2.467992 5.925902 8.084947 5.652460 4.800926 47 H 5.842489 9.918344 11.772744 3.488053 8.900777 48 H 4.860683 7.885840 10.086296 3.488010 7.220006 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493059 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858495 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431143 6.003461 5.391951 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164614 6.511822 24 C 4.939292 5.566511 7.018206 5.311183 3.584967 25 C 5.598211 3.473441 4.010617 6.515593 6.179347 26 C 6.158892 6.712932 8.315883 6.568153 4.720255 27 C 5.223222 5.816123 7.022148 5.362482 4.126420 28 C 7.353569 7.851417 9.420743 7.641890 5.971160 29 C 6.586492 7.097396 8.296145 6.629241 5.512087 30 C 7.536130 8.018090 9.411336 7.667383 6.300801 31 C 8.920026 9.355757 10.719824 8.979318 7.721007 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169750 3.512956 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917610 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651283 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751501 6.230566 5.525946 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037473 45 H 6.334231 6.884716 8.582897 6.862483 4.839431 46 H 4.577712 5.205664 6.170102 4.620123 3.725576 47 H 8.291231 8.760344 10.408980 8.610930 6.866595 48 H 7.057954 7.533764 8.547108 6.969662 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400273 4.187301 6.864879 4.128039 4.807175 22 C 6.649519 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745528 1.475054 9.256218 9.116743 25 C 4.532541 4.156454 7.381297 5.129666 4.788941 26 C 9.123755 9.106414 2.508175 10.485429 10.473445 27 C 8.096043 7.515082 2.483990 9.392803 8.887787 28 C 10.319320 10.100444 3.778964 11.672534 11.478997 29 C 9.419335 8.686438 3.763419 10.697816 10.046573 30 C 10.451213 9.912549 4.266727 11.768532 11.285605 31 C 11.805144 11.138218 5.704769 13.107079 12.500003 32 H 2.765456 3.843355 4.315227 3.984450 4.807870 33 H 4.122917 4.471168 3.654330 5.449174 5.722863 34 H 2.942332 4.211022 4.673934 4.230573 5.211020 35 H 4.556155 3.776737 4.068853 5.573186 4.937089 36 H 3.387587 2.956006 5.334730 4.162748 3.802221 37 H 4.577957 4.587848 4.291158 5.535414 5.539269 38 H 3.963753 2.855141 4.915683 5.014318 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333099 4.694751 7.089111 3.995682 5.206059 43 H 7.564737 8.281328 2.213397 8.911510 9.543469 44 H 5.406875 4.676013 8.122760 5.876328 5.191862 45 H 9.247607 9.498323 2.735502 10.612420 10.840039 46 H 7.326583 6.549362 2.672384 8.578581 7.911235 47 H 11.255774 11.134128 4.655525 12.617841 12.511308 48 H 9.758332 8.770115 4.633547 10.981277 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757419 8.824176 0.000000 24 C 7.927896 2.536965 9.767618 0.000000 25 C 2.091005 7.699692 5.218975 8.157923 0.000000 26 C 9.012343 3.023578 11.071412 1.401236 9.323914 27 C 8.091365 3.766465 9.712858 1.400757 7.972905 28 C 10.087389 4.405308 12.173984 2.421843 10.196551 29 C 9.271255 4.947952 10.947645 2.421763 8.973111 30 C 10.203591 5.203665 12.117463 2.791818 10.036458 31 C 11.465328 6.617547 13.394551 4.229876 11.154587 32 H 4.770391 4.231081 4.836000 5.697104 5.925029 33 H 3.246457 3.814678 6.102480 4.684911 3.888325 34 H 2.643255 4.438601 5.189350 5.964110 4.134463 35 H 6.320714 4.867875 5.699440 4.860001 6.509967 36 H 5.985842 5.798787 4.305960 6.373697 6.460861 37 H 6.875734 4.679306 5.931984 5.331536 7.535596 38 H 3.771416 5.620928 5.059966 5.619232 3.252219 39 H 4.683135 7.216719 3.372613 7.354123 4.242471 40 H 4.579180 8.521097 2.162894 9.984524 5.827210 41 H 5.644786 9.388118 2.141289 9.781823 5.304567 42 H 1.081180 6.856188 4.882319 8.266427 3.151920 43 H 7.552455 1.079887 9.794430 2.941805 8.485305 44 H 3.135258 8.549825 5.752522 8.770824 1.080467 45 H 9.158535 2.728228 11.316550 2.161789 9.692132 46 H 7.445089 4.029843 8.801545 2.146367 7.210257 47 H 10.962583 5.069661 13.168885 3.406335 11.133993 48 H 9.599518 5.890133 11.099447 3.406530 9.075961 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151109 8.075786 7.530086 8.391201 33 H 5.786693 4.960732 6.884727 6.204611 7.063429 34 H 6.995805 6.429981 8.227363 7.750899 8.559103 35 H 6.180099 4.658294 7.120040 5.841383 6.973959 36 H 7.649642 6.346174 8.706524 7.581248 8.675795 37 H 6.462075 5.534664 7.555418 6.775229 7.690926 38 H 6.958609 5.260813 7.820170 6.349998 7.554611 39 H 8.744963 6.944583 9.631062 8.024001 9.310145 40 H 11.155500 10.227883 12.390988 11.559725 12.575296 41 H 11.162999 9.422673 12.094959 10.502517 11.794149 42 H 9.281079 8.591563 10.435909 9.826272 10.682628 43 H 2.917280 4.303906 4.247983 5.302284 5.277673 44 H 9.943450 8.441781 10.715187 9.332866 10.435075 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388724 3.331485 0.000000 34 H 9.937589 2.564116 1.782712 0.000000 35 H 8.222550 3.061683 4.264271 4.697652 0.000000 36 H 9.960124 2.503629 4.746091 4.523806 1.777639 37 H 9.003533 2.488680 4.907941 4.832004 1.774801 38 H 8.734647 4.038609 2.564730 3.506022 3.447964 39 H 10.467100 4.296946 4.513387 4.671071 3.444023 40 H 13.940333 4.520144 6.127556 4.696905 6.459971 41 H 12.944506 5.781689 6.577700 6.218657 5.487896 42 H 11.991155 4.678801 3.637619 2.535338 6.706580 43 H 6.619902 5.167467 4.629951 5.200454 5.930457 44 H 11.464955 6.865114 4.777784 5.186223 7.124153 45 H 4.587563 6.826804 5.993596 7.001228 6.635680 46 H 4.601497 5.589842 4.455377 5.929115 3.817656 47 H 2.673790 8.951766 7.780633 9.068276 8.134855 48 H 2.673132 8.066142 6.689242 8.290354 6.069917 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799587 0.000000 39 H 3.088050 4.628127 2.393978 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207352 6.992183 4.582392 5.347783 4.209568 43 H 6.843344 5.656725 6.599108 8.271674 9.361423 44 H 7.147119 8.296638 3.769569 4.603993 6.602426 45 H 7.949996 6.661717 7.479985 9.249006 11.194647 46 H 5.529073 4.944630 4.338219 5.922145 9.465311 47 H 9.687197 8.461134 8.854980 10.690889 13.299186 48 H 7.836188 7.198864 6.441476 8.002399 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.430330 7.506897 0.000000 44 H 5.508100 4.168238 9.338734 0.000000 45 H 11.601068 9.305368 2.268900 10.390966 0.000000 46 H 8.400470 8.012696 4.772815 7.647640 4.294946 47 H 13.148237 11.264317 4.704697 11.663061 2.461866 48 H 10.447013 10.245229 6.322064 9.321049 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869971711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000563 -0.000003166 -0.000001961 2 9 0.000000395 -0.000002419 -0.000000344 3 9 -0.000000173 0.000001269 0.000000252 4 8 -0.000000291 0.000001415 0.000000608 5 7 0.000000104 -0.000001079 0.000002778 6 7 0.000000231 -0.000000162 -0.000001418 7 7 -0.000000407 0.000000184 0.000003853 8 7 -0.000000176 -0.000001076 0.000005042 9 7 -0.000000331 0.000002774 -0.000000615 10 6 0.000000091 0.000000015 0.000000213 11 6 0.000000199 -0.000000452 -0.000001602 12 6 0.000000095 -0.000001364 0.000001423 13 6 -0.000000008 0.000000365 0.000000142 14 6 0.000000016 0.000000993 -0.000002805 15 6 0.000000166 -0.000001116 -0.000001578 16 6 0.000000080 -0.000000929 0.000000075 17 6 -0.000000419 0.000001936 0.000000359 18 6 0.000000349 -0.000001069 -0.000001550 19 6 0.000000074 -0.000000612 -0.000000098 20 6 -0.000000401 0.000002236 0.000000545 21 6 0.000000095 -0.000002071 0.000003828 22 6 0.000000602 -0.000002771 -0.000001893 23 6 -0.000000147 0.000000990 0.000000141 24 6 0.000000047 -0.000000323 -0.000001363 25 6 -0.000000216 -0.000000000 0.000005136 26 6 0.000000200 -0.000001088 -0.000001713 27 6 -0.000000153 0.000001250 -0.000000744 28 6 0.000000155 -0.000000326 -0.000001449 29 6 -0.000000313 0.000002074 -0.000000618 30 6 -0.000000064 0.000001307 -0.000001013 31 6 -0.000000389 0.000002069 -0.000000697 32 1 0.000000347 -0.000001425 -0.000002013 33 1 0.000000116 -0.000001436 0.000001569 34 1 0.000000344 -0.000002603 0.000000940 35 1 -0.000000158 0.000002016 -0.000002398 36 1 -0.000000070 0.000001488 -0.000002798 37 1 0.000000143 0.000000670 -0.000004041 38 1 -0.000000365 0.000001549 0.000001834 39 1 -0.000000469 0.000002909 0.000000682 40 1 0.000000274 -0.000001612 -0.000000260 41 1 -0.000000575 0.000003474 0.000000719 42 1 0.000000265 -0.000003149 0.000003301 43 1 0.000000696 -0.000003750 -0.000001873 44 1 -0.000000549 0.000001032 0.000006052 45 1 0.000000513 -0.000002345 -0.000002115 46 1 -0.000000243 0.000001932 -0.000000570 47 1 0.000000263 -0.000000954 -0.000001746 48 1 -0.000000509 0.000003351 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000053 Search for a local minimum. Step number 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 75 115 DE= 3.00D-11 DEPred=-2.77D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.00219 0.00374 0.00455 0.00589 Eigenvalues --- 0.00688 0.00953 0.01342 0.01516 0.01528 Eigenvalues --- 0.01640 0.01836 0.01943 0.02086 0.02108 Eigenvalues --- 0.02148 0.02153 0.02184 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02237 0.02265 Eigenvalues --- 0.02273 0.02279 0.02284 0.02318 0.02500 Eigenvalues --- 0.02523 0.02695 0.02803 0.03043 0.04124 Eigenvalues --- 0.04898 0.05211 0.05344 0.05639 0.05716 Eigenvalues --- 0.05746 0.05864 0.06934 0.07062 0.07286 Eigenvalues --- 0.07854 0.08500 0.08710 0.09257 0.12385 Eigenvalues --- 0.14189 0.14816 0.15464 0.15950 0.15984 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16026 0.16059 0.16094 0.16355 0.17239 Eigenvalues --- 0.17567 0.19329 0.20576 0.21083 0.22042 Eigenvalues --- 0.22488 0.22750 0.23308 0.23919 0.24107 Eigenvalues --- 0.24296 0.24607 0.24917 0.24981 0.25194 Eigenvalues --- 0.25315 0.25860 0.25992 0.27155 0.27963 Eigenvalues --- 0.28357 0.29205 0.29756 0.31139 0.31659 Eigenvalues --- 0.32665 0.33943 0.34184 0.34265 0.34571 Eigenvalues --- 0.34577 0.34674 0.34793 0.35112 0.35292 Eigenvalues --- 0.35472 0.35531 0.35538 0.35594 0.35662 Eigenvalues --- 0.35722 0.35774 0.36005 0.36109 0.36499 Eigenvalues --- 0.37055 0.40361 0.40803 0.42279 0.42568 Eigenvalues --- 0.43067 0.43527 0.44478 0.45938 0.46378 Eigenvalues --- 0.46840 0.47060 0.47363 0.47566 0.47671 Eigenvalues --- 0.48064 0.49856 0.50006 0.50369 0.52634 Eigenvalues --- 0.52924 0.53300 0.55076 0.56576 0.60781 Eigenvalues --- 0.63978 0.67191 1.30331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.68392577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16837915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89691 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D6 -0.81805 -0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 0.00000 0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02038 D11 1.05646 0.00000 0.00000 0.00000 0.00000 1.05646 D12 3.12622 0.00000 0.00000 0.00000 0.00000 3.12623 D13 1.96552 0.00000 0.00000 0.00000 0.00000 1.96553 D14 -2.24082 0.00000 0.00000 -0.00000 -0.00000 -2.24082 D15 -0.17106 0.00000 0.00000 -0.00000 -0.00000 -0.17106 D16 -0.02011 -0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 0.00000 0.00000 -3.01893 D19 0.12948 -0.00000 0.00000 0.00000 0.00000 0.12949 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13942 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 0.00000 0.00000 -0.92497 D31 1.22747 0.00000 0.00000 0.00000 0.00000 1.22747 D32 -3.00605 -0.00000 0.00000 0.00000 0.00000 -3.00604 D33 -2.99102 0.00000 0.00000 0.00001 0.00001 -2.99102 D34 -0.83858 0.00000 0.00000 0.00001 0.00001 -0.83857 D35 1.21109 0.00000 0.00000 0.00000 0.00000 1.21109 D36 1.16896 -0.00000 0.00000 0.00000 0.00000 1.16896 D37 -2.96179 0.00000 0.00000 0.00000 0.00000 -2.96178 D38 -0.91212 -0.00000 0.00000 0.00000 0.00000 -0.91211 D39 1.29118 -0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10202 0.00000 0.00000 0.00000 0.00000 0.10202 D50 1.18382 -0.00000 0.00000 0.00000 0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 D54 1.10697 -0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 -0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12774 D61 1.05449 -0.00000 0.00000 0.00000 0.00000 1.05449 D62 -1.03828 -0.00000 0.00000 0.00000 0.00000 -1.03828 D63 1.86203 -0.00000 0.00000 -0.00000 -0.00000 1.86203 D64 -1.28189 -0.00000 0.00000 0.00000 0.00000 -1.28189 D65 -2.25747 -0.00000 0.00000 -0.00000 -0.00000 -2.25747 D66 0.88179 0.00000 0.00000 0.00000 0.00000 0.88179 D67 -0.17287 -0.00000 0.00000 -0.00000 -0.00000 -0.17287 D68 2.96639 0.00000 0.00000 0.00000 0.00000 2.96639 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14006 0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 0.00000 0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95579 -0.00000 0.00000 -0.00007 -0.00007 -2.95586 D90 0.18591 -0.00000 0.00000 -0.00007 -0.00007 0.18585 D91 0.19425 -0.00000 0.00000 -0.00007 -0.00007 0.19418 D92 -2.94723 -0.00000 0.00000 -0.00007 -0.00007 -2.94730 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12404 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.793691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554409 2.612610 2 9 0 -3.554107 -0.918772 1.742597 3 9 0 -6.940542 -0.985264 -1.485662 4 8 0 -0.784113 0.303327 -1.225318 5 7 0 -2.199473 2.004261 0.782270 6 7 0 1.568152 -1.038741 0.239111 7 7 0 -1.991292 2.741571 -0.328042 8 7 0 -3.824368 3.467271 0.764457 9 7 0 8.693701 0.786773 -1.728507 10 6 0 -1.506139 -0.181081 -0.119019 11 6 0 -0.868129 -1.540060 0.288621 12 6 0 -1.384163 0.833173 1.043667 13 6 0 -2.976524 -0.397992 -0.489642 14 6 0 -0.782417 -2.491859 -0.907171 15 6 0 0.497503 -1.352355 0.898669 16 6 0 -3.934370 -0.761373 0.455044 17 6 0 -3.421654 -0.240885 -1.802849 18 6 0 2.667400 -0.934172 1.067754 19 6 0 -5.270291 -0.964688 0.156678 20 6 0 -4.753938 -0.436073 -2.156032 21 6 0 -3.301379 2.439503 1.411895 22 6 0 2.413731 -1.176031 2.390426 23 6 0 -5.653377 -0.794664 -1.165181 24 6 0 3.971999 -0.574267 0.481007 25 6 0 -2.989406 3.607825 -0.293978 26 6 0 5.156431 -0.667199 1.223939 27 6 0 4.031457 -0.129908 -0.846069 28 6 0 6.373259 -0.316005 0.661492 29 6 0 5.243968 0.222282 -1.419661 30 6 0 6.418304 0.131024 -0.664597 31 6 0 7.678721 0.494268 -1.254016 32 1 0 -1.521193 -1.971814 1.054332 33 1 0 -0.339207 1.142124 1.125827 34 1 0 -1.713619 0.407227 1.991264 35 1 0 -0.121849 -2.072993 -1.666973 36 1 0 -1.771668 -2.649977 -1.342649 37 1 0 -0.383967 -3.456940 -0.587204 38 1 0 -1.023638 1.239243 -1.343983 39 1 0 -2.696360 0.033160 -2.559914 40 1 0 -5.980226 -1.242351 0.925478 41 1 0 -5.096629 -0.315109 -3.176444 42 1 0 -3.668953 1.986786 2.322326 43 1 0 3.092679 -1.145370 3.229620 44 1 0 -3.111396 4.364571 -1.055465 45 1 0 5.134123 -1.027925 2.246509 46 1 0 3.114019 -0.062634 -1.418727 47 1 0 7.287984 -0.391069 1.238505 48 1 0 5.287323 0.568406 -2.446221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441999 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533261 4.239683 6.295226 0.000000 5 N 4.974390 3.361753 6.046364 2.987780 0.000000 6 N 2.561299 5.339700 8.681910 3.078774 4.873385 7 N 5.886108 4.486429 6.302734 2.864859 1.348984 8 N 7.043130 4.501908 5.882061 4.817976 2.186550 9 N 9.345894 12.843919 15.736221 9.503467 11.244889 10 C 3.802845 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350597 2.386869 3.818165 12 C 3.569193 2.875147 6.370052 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827082 14 C 3.953737 4.144651 6.366080 2.813234 5.007730 15 C 1.744948 4.161220 7.819482 2.982473 4.307447 16 C 5.222678 1.351728 3.585183 3.725765 3.281109 17 C 6.218360 3.612100 3.610717 2.754330 3.635554 18 C 2.535283 6.258018 9.941583 4.324641 5.692305 19 C 6.533476 2.337207 2.342529 4.862466 4.316938 20 C 7.371674 4.107543 2.352072 4.143966 4.595013 21 C 5.818001 3.383969 5.776536 4.225489 1.341662 22 C 1.715563 6.008407 10.127333 5.048595 5.829415 23 C 7.477913 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638885 11.095957 5.128578 6.695270 25 C 7.008511 4.995658 6.174791 4.080492 2.086557 26 C 4.699585 8.729591 12.400801 6.498526 7.838437 27 C 4.972455 8.053835 11.023859 4.849869 6.784589 28 C 6.074763 10.004235 13.502425 7.427759 8.882002 29 C 6.290040 9.418492 12.244378 6.031757 7.964218 30 C 6.756564 10.312401 13.430525 7.226264 8.936919 31 C 8.190395 11.711225 14.695765 8.465036 10.198296 32 H 2.790084 2.390679 6.065822 3.303992 4.042680 33 H 3.267968 3.868240 7.411024 2.535626 2.078918 34 H 3.213925 2.281996 6.430301 3.349802 2.061126 35 H 4.399209 4.973710 6.907286 2.506103 5.190310 36 H 4.819707 3.961427 5.432216 3.116255 5.134222 37 H 3.893097 4.681886 7.064353 3.834960 5.915762 38 H 5.159796 4.537320 6.322836 0.973340 2.547311 39 H 6.417856 4.489265 4.494917 2.347515 3.911819 40 H 6.950553 2.580396 2.608045 5.832207 4.985489 41 H 8.324259 5.190448 2.589954 4.773590 5.426271 42 H 5.674305 2.965053 5.834136 4.872588 2.128720 43 H 2.451871 6.814862 11.087157 6.080683 6.626958 44 H 7.964918 5.994903 6.593039 4.683887 3.127289 45 H 4.425596 8.703515 12.638372 6.989372 8.069683 46 H 4.903157 7.429054 10.097025 3.920047 6.111436 47 H 6.776310 10.866623 14.499141 8.468255 9.795794 48 H 7.116036 9.895897 12.363544 6.198645 8.278704 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614294 10.952242 13.042316 0.000000 10 C 3.211713 2.970009 4.411937 10.371304 0.000000 11 C 2.487817 4.469243 5.834307 10.045474 1.555652 12 C 3.587134 2.427380 3.601532 10.452294 1.547717 13 C 4.647119 3.294488 4.151129 11.795448 1.531810 14 C 2.991770 5.402365 6.896306 10.060857 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534197 16 C 5.513738 4.081592 4.241376 12.908634 2.561756 17 C 5.450168 3.621606 4.528097 12.159088 2.551089 18 C 1.380554 6.096125 7.849060 6.862728 4.403862 19 C 6.839341 4.972237 4.701314 14.199106 3.854723 20 C 6.787396 4.590335 4.962807 13.509890 3.842218 21 C 6.098027 2.198852 1.322498 12.509020 3.526194 22 C 2.315601 6.491679 7.944678 7.762489 4.759477 23 C 7.360848 5.159130 5.023233 14.444962 4.320940 24 C 2.460230 6.870966 8.786223 5.387843 5.524910 25 C 6.530397 1.322039 1.355434 12.104181 4.072652 26 C 3.739476 8.069591 9.897460 4.831486 6.813934 27 C 2.841032 6.692327 8.789054 4.832756 5.585355 28 C 4.877480 8.960673 10.877287 3.508941 7.919111 29 C 4.225320 7.738697 9.875983 3.509230 6.886096 30 C 5.070406 8.811896 10.866695 2.596025 7.949331 31 C 6.474458 9.970804 12.051308 1.157967 9.279330 32 H 3.328552 4.934364 5.913738 10.940661 2.140959 33 H 3.029927 2.720542 4.205145 9.479817 2.159223 34 H 3.991351 3.302339 3.914612 11.058619 2.200557 35 H 2.749352 5.335502 7.093309 9.268008 2.809226 36 H 4.031432 5.490578 6.787798 11.021983 2.768253 37 H 3.215781 6.408759 7.849080 10.085422 3.494241 38 H 3.796415 2.055597 4.153760 9.735464 1.936663 39 H 5.212444 3.579645 4.910902 11.445203 2.724058 40 H 7.582253 5.775339 5.182104 15.049423 4.715371 41 H 7.523893 5.205747 5.608543 13.909848 4.717778 42 H 6.396942 3.226252 2.154750 13.064628 3.916322 43 H 3.358377 7.322023 8.671737 7.725779 5.769954 44 H 7.264288 2.101882 2.150719 12.353702 4.910879 45 H 4.092177 8.462207 10.132020 5.635999 7.099715 46 H 2.467979 5.925990 8.085032 5.652460 4.800951 47 H 5.842495 9.918289 11.772675 3.488053 8.900762 48 H 4.860675 7.885909 10.086366 3.488010 7.220022 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845129 4.493057 17 C 3.547195 3.661642 1.395470 3.582554 4.888083 18 C 3.670710 4.420322 5.879357 4.269421 2.216285 19 C 4.441565 4.372762 2.449539 4.858502 5.828232 20 C 4.721719 4.817099 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431144 6.003462 5.391947 22 C 3.914168 4.502739 6.160762 4.777124 2.434822 23 C 5.056457 5.074943 2.789130 5.164619 6.511822 24 C 4.939292 5.566502 7.018205 5.311184 3.584967 25 C 5.598210 3.473441 4.010614 6.515592 6.179347 26 C 6.158898 6.712897 8.315875 6.568176 4.720259 27 C 5.223216 5.816147 7.022157 5.362455 4.126417 28 C 7.353574 7.851386 9.420736 7.641908 5.971163 29 C 6.586486 7.097414 8.296153 6.629218 5.512084 30 C 7.536129 8.018084 9.411336 7.667382 6.300801 31 C 8.920025 9.355750 10.719824 8.979316 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117332 33 H 2.859158 1.092765 3.455016 4.187523 2.640855 34 H 2.721356 1.089914 2.897966 4.203899 3.029679 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697361 4.010989 1.092027 2.722882 38 H 3.227089 2.448620 2.687787 3.764321 3.749632 39 H 3.732506 3.917611 2.133169 3.573578 4.907363 40 H 5.160209 5.044359 3.426038 5.651291 6.478718 41 H 5.602446 5.736749 3.423540 5.338564 6.998339 42 H 4.941580 2.861129 3.751505 6.230570 5.525941 43 H 4.949066 5.360517 7.157283 5.826014 3.494440 44 H 6.457823 4.456508 4.797954 7.242704 7.037474 45 H 6.334243 6.884662 8.582886 6.862525 4.839439 46 H 4.577699 5.205718 6.170120 4.620069 3.725569 47 H 8.291238 8.760300 10.408970 8.610959 6.866599 48 H 7.057944 7.533800 8.547121 6.969623 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400272 4.187305 6.864869 4.128038 4.807178 22 C 6.649514 7.246363 1.368322 8.004905 8.520170 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908626 7.745531 1.475054 9.256217 9.116746 25 C 4.532536 4.156452 7.381293 5.129659 4.788938 26 C 9.123746 9.106411 2.508176 10.485422 10.473445 27 C 8.096051 7.515091 2.483990 9.392810 8.887795 28 C 10.319312 10.100443 3.778965 11.672527 11.478997 29 C 9.419341 8.686446 3.763419 10.697822 10.046581 30 C 10.451212 9.912552 4.266728 11.768531 11.285609 31 C 11.805143 11.138222 5.704770 13.107079 12.500007 32 H 2.765455 3.843352 4.315227 3.984448 4.807867 33 H 4.122918 4.471167 3.654321 5.449174 5.722862 34 H 2.942335 4.211025 4.673922 4.230577 5.211023 35 H 4.556163 3.776744 4.068852 5.573195 4.937098 36 H 3.387596 2.956005 5.334731 4.162757 3.802223 37 H 4.577961 4.587848 4.291163 5.535418 5.539270 38 H 3.963751 2.855138 4.915685 5.014315 4.169082 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333101 4.694757 7.089098 3.995687 5.206066 43 H 7.564731 8.281327 2.213398 8.911503 9.543466 44 H 5.406868 4.676010 8.122759 5.876319 5.191857 45 H 9.247593 9.498318 2.735503 10.612409 10.840037 46 H 7.326599 6.549377 2.672384 8.578594 7.911247 47 H 11.255761 11.134124 4.655525 12.617831 12.511306 48 H 9.758344 8.770128 4.633547 10.981287 10.095549 21 22 23 24 25 21 C 0.000000 22 C 6.833161 0.000000 23 C 4.757420 8.824172 0.000000 24 C 7.927887 2.536966 9.767619 0.000000 25 C 2.091005 7.699687 5.218970 8.157920 0.000000 26 C 9.012295 3.023574 11.071409 1.401236 9.323870 27 C 8.091399 3.766471 9.712864 1.400757 7.972952 28 C 10.087346 4.405306 12.173982 2.421843 10.196512 29 C 9.271285 4.947957 10.947651 2.421763 8.973155 30 C 10.203583 5.203668 12.117465 2.791819 10.036458 31 C 11.465322 6.617550 13.394554 4.229877 11.154588 32 H 4.770391 4.231081 4.835997 5.697104 5.925028 33 H 3.246457 3.814672 6.102480 4.684900 3.888326 34 H 2.643255 4.438587 5.189353 5.964097 4.134463 35 H 6.320716 4.867874 5.699449 4.860000 6.509969 36 H 5.985844 5.798788 4.305966 6.373697 6.460858 37 H 6.875735 4.679310 5.931986 5.331540 7.535595 38 H 3.771417 5.620931 5.059964 5.619234 3.252220 39 H 4.683139 7.216720 3.372613 7.354127 4.242472 40 H 4.579178 8.521091 2.162894 9.984522 5.827202 41 H 5.644791 9.388117 2.141289 9.781827 5.304565 42 H 1.081180 6.856172 4.882326 8.266414 3.151920 43 H 7.552444 1.079887 9.794425 2.941808 8.485302 44 H 3.135258 8.549822 5.752514 8.770824 1.080467 45 H 9.158457 2.728219 11.316545 2.161789 9.692057 46 H 7.445162 4.029851 8.801556 2.146366 7.210349 47 H 10.962518 5.069657 13.168880 3.406335 11.133930 48 H 9.599576 5.890140 11.099456 3.406530 9.076037 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805986 6.151102 8.075791 7.530080 8.391201 33 H 5.786650 4.960760 6.884690 6.204632 7.063419 34 H 6.995767 6.429997 8.227330 7.750911 8.559092 35 H 6.180119 4.658263 7.120056 5.841356 6.973955 36 H 7.649663 6.346148 8.706541 7.581224 8.675792 37 H 6.462113 5.534629 7.555450 6.775198 7.690927 38 H 6.958591 5.260843 7.820154 6.350025 7.554615 39 H 8.744963 6.944593 9.631063 8.024011 9.310151 40 H 11.155492 10.227888 12.390981 11.559730 12.575295 41 H 11.163001 9.422680 12.094962 10.502525 11.794155 42 H 9.281029 8.591591 10.435864 9.826297 10.682617 43 H 2.917272 4.303917 4.247980 5.302295 5.277679 44 H 9.943408 8.441832 10.715149 9.332915 10.435079 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388715 3.331488 0.000000 34 H 9.937578 2.564120 1.782712 0.000000 35 H 8.222546 3.061683 4.264265 4.697651 0.000000 36 H 9.960120 2.503630 4.746088 4.523809 1.777639 37 H 9.003534 2.488679 4.907939 4.832004 1.774801 38 H 8.734651 4.038609 2.564729 3.506023 3.447963 39 H 10.467106 4.296942 4.513386 4.671074 3.444028 40 H 13.940332 4.520143 6.127557 4.696908 6.459981 41 H 12.944512 5.781685 6.577699 6.218661 5.487904 42 H 11.991144 4.678803 3.637619 2.535338 6.706584 43 H 6.619908 5.167466 4.629948 5.200440 5.930456 44 H 11.464959 6.865113 4.777785 5.186223 7.124154 45 H 4.587562 6.826818 5.993529 7.001170 6.635718 46 H 4.601496 5.589828 4.455443 5.929157 3.817593 47 H 2.673790 8.951774 7.780579 9.068228 8.134881 48 H 2.673132 8.066131 6.689284 8.290382 6.069873 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799586 0.000000 39 H 3.088044 4.628126 2.393977 0.000000 40 H 4.983751 6.205701 5.989702 4.955669 0.000000 41 H 4.457553 6.227717 4.728973 2.502537 4.297242 42 H 6.207359 6.992185 4.582394 5.347790 4.209571 43 H 6.843345 5.656728 6.599112 8.271675 9.361414 44 H 7.147114 8.296636 3.769569 4.603992 6.602416 45 H 7.950036 6.661783 7.479953 9.249004 11.194635 46 H 5.529021 4.944558 4.338280 5.922161 9.465322 47 H 9.687225 8.461182 8.854954 10.690888 13.299175 48 H 7.836148 7.198811 6.441519 8.002413 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.430329 7.506880 0.000000 44 H 5.508095 4.168238 9.338734 0.000000 45 H 11.601070 9.305288 2.268875 10.390892 0.000000 46 H 8.400480 8.012760 4.772830 7.647738 4.294946 47 H 13.148239 11.264250 4.704688 11.662997 2.461864 48 H 10.447023 10.245278 6.322078 9.321134 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872347719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000641 -0.000003159 -0.000001878 2 9 0.000000388 -0.000002430 -0.000000347 3 9 -0.000000311 0.000001258 0.000000183 4 8 -0.000000255 0.000001433 0.000000615 5 7 -0.000000367 -0.000001200 0.000003055 6 7 -0.000000032 -0.000000268 -0.000001459 7 7 -0.000000096 0.000000232 0.000003832 8 7 -0.000000030 -0.000001386 0.000005174 9 7 -0.000000440 0.000002768 -0.000000551 10 6 -0.000000045 -0.000000011 0.000000201 11 6 0.000000117 -0.000000416 -0.000001568 12 6 0.000000222 -0.000001392 0.000001340 13 6 -0.000000228 0.000000292 0.000000266 14 6 -0.000000005 0.000001042 -0.000002780 15 6 0.000000401 -0.000001028 -0.000001799 16 6 0.000000327 -0.000000823 -0.000000234 17 6 -0.000000248 0.000001915 0.000000588 18 6 0.000000215 -0.000001148 -0.000001473 19 6 0.000000028 -0.000000611 -0.000000138 20 6 -0.000000345 0.000002269 0.000000404 21 6 0.000000228 -0.000001912 0.000003721 22 6 0.000000508 -0.000002754 -0.000001677 23 6 -0.000000114 0.000000938 0.000000437 24 6 0.000000185 -0.000000319 -0.000001356 25 6 -0.000000452 0.000000164 0.000005056 26 6 0.000000403 -0.000001136 -0.000001673 27 6 -0.000000142 0.000001388 -0.000000926 28 6 0.000000146 -0.000000337 -0.000001641 29 6 -0.000000199 0.000002145 -0.000000550 30 6 -0.000000143 0.000001282 -0.000000879 31 6 -0.000000310 0.000002037 -0.000000780 32 1 0.000000370 -0.000001442 -0.000002014 33 1 0.000000119 -0.000001392 0.000001623 34 1 0.000000325 -0.000002587 0.000000893 35 1 -0.000000175 0.000001995 -0.000002389 36 1 -0.000000055 0.000001486 -0.000002790 37 1 0.000000151 0.000000655 -0.000004049 38 1 -0.000000319 0.000001565 0.000001806 39 1 -0.000000505 0.000002900 0.000000668 40 1 0.000000293 -0.000001611 -0.000000251 41 1 -0.000000605 0.000003478 0.000000668 42 1 0.000000278 -0.000003136 0.000003153 43 1 0.000000709 -0.000003719 -0.000001900 44 1 -0.000000536 0.000001030 0.000006039 45 1 0.000000493 -0.000002417 -0.000002126 46 1 -0.000000293 0.000001978 -0.000000550 47 1 0.000000239 -0.000001011 -0.000001768 48 1 -0.000000532 0.000003395 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006039 RMS 0.000001655 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 0.000000053 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 75 116 DE= 6.82D-12 DEPred=-2.79D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00228 0.00371 0.00455 0.00591 Eigenvalues --- 0.00684 0.00953 0.01340 0.01517 0.01528 Eigenvalues --- 0.01639 0.01836 0.01946 0.02086 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02238 0.02264 Eigenvalues --- 0.02273 0.02279 0.02284 0.02318 0.02500 Eigenvalues --- 0.02523 0.02694 0.02801 0.03042 0.04127 Eigenvalues --- 0.04899 0.05213 0.05343 0.05640 0.05716 Eigenvalues --- 0.05748 0.05866 0.06924 0.07087 0.07291 Eigenvalues --- 0.07858 0.08503 0.08748 0.09263 0.12373 Eigenvalues --- 0.14506 0.14869 0.15450 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16354 0.17270 Eigenvalues --- 0.17587 0.19449 0.20728 0.21129 0.22041 Eigenvalues --- 0.22501 0.22751 0.23304 0.23917 0.24111 Eigenvalues --- 0.24295 0.24597 0.24917 0.24979 0.25193 Eigenvalues --- 0.25312 0.25861 0.25990 0.27152 0.27994 Eigenvalues --- 0.28415 0.29204 0.29754 0.31166 0.31715 Eigenvalues --- 0.32688 0.33943 0.34182 0.34299 0.34572 Eigenvalues --- 0.34579 0.34682 0.34795 0.35157 0.35312 Eigenvalues --- 0.35472 0.35537 0.35541 0.35594 0.35662 Eigenvalues --- 0.35722 0.35770 0.36003 0.36110 0.36528 Eigenvalues --- 0.37038 0.40478 0.40934 0.42350 0.42591 Eigenvalues --- 0.43075 0.43533 0.44533 0.45936 0.46370 Eigenvalues --- 0.46838 0.47038 0.47362 0.47560 0.47669 Eigenvalues --- 0.48086 0.49871 0.49979 0.50362 0.52669 Eigenvalues --- 0.52921 0.53288 0.55072 0.56573 0.60801 Eigenvalues --- 0.63984 0.67227 1.30314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.46640320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46650 0.53350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 -0.00000 -0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 -0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 -0.00000 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2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 -0.00000 0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 -0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 0.00000 2.10013 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 -0.00000 0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 -0.00000 0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 -0.00000 0.00000 -0.00000 3.12640 D5 -2.89692 -0.00000 0.00000 -0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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=-2.463047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554403 2.612614 2 9 0 -3.554107 -0.918768 1.742600 3 9 0 -6.940542 -0.985274 -1.485660 4 8 0 -0.784113 0.303322 -1.225320 5 7 0 -2.199474 2.004264 0.782261 6 7 0 1.568151 -1.038739 0.239114 7 7 0 -1.991294 2.741568 -0.328056 8 7 0 -3.824362 3.467281 0.764447 9 7 0 8.693701 0.786776 -1.728505 10 6 0 -1.506140 -0.181082 -0.119020 11 6 0 -0.868129 -1.540059 0.288626 12 6 0 -1.384164 0.833176 1.043662 13 6 0 -2.976524 -0.397996 -0.489642 14 6 0 -0.782418 -2.491864 -0.907161 15 6 0 0.497503 -1.352352 0.898673 16 6 0 -3.934370 -0.761374 0.455045 17 6 0 -3.421654 -0.240893 -1.802849 18 6 0 2.667400 -0.934170 1.067756 19 6 0 -5.270291 -0.964691 0.156680 20 6 0 -4.753938 -0.436084 -2.156032 21 6 0 -3.301375 2.439513 1.411888 22 6 0 2.413733 -1.176026 2.390428 23 6 0 -5.653377 -0.794672 -1.165179 24 6 0 3.971999 -0.574265 0.481009 25 6 0 -2.989404 3.607826 -0.293991 26 6 0 5.156436 -0.667237 1.223928 27 6 0 4.031451 -0.129868 -0.846055 28 6 0 6.373264 -0.316042 0.661481 29 6 0 5.243962 0.222325 -1.419647 30 6 0 6.418303 0.131027 -0.664595 31 6 0 7.678720 0.494271 -1.254014 32 1 0 -1.521193 -1.971810 1.054340 33 1 0 -0.339209 1.142128 1.125822 34 1 0 -1.713621 0.407235 1.991261 35 1 0 -0.121850 -2.073001 -1.666966 36 1 0 -1.771670 -2.649984 -1.342638 37 1 0 -0.383968 -3.456943 -0.587190 38 1 0 -1.023639 1.239237 -1.343989 39 1 0 -2.696361 0.033149 -2.559915 40 1 0 -5.980226 -1.242352 0.925482 41 1 0 -5.096630 -0.315125 -3.176444 42 1 0 -3.668948 1.986801 2.322322 43 1 0 3.092681 -1.145362 3.229622 44 1 0 -3.111394 4.364570 -1.055481 45 1 0 5.134132 -1.027997 2.246486 46 1 0 3.114010 -0.062563 -1.418703 47 1 0 7.287993 -0.391138 1.238483 48 1 0 5.287313 0.568480 -2.446196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442000 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533263 4.239683 6.295226 0.000000 5 N 4.974395 3.361755 6.046365 2.987780 0.000000 6 N 2.561299 5.339700 8.681910 3.078773 4.873385 7 N 5.886112 4.486430 6.302734 2.864858 1.348984 8 N 7.043134 4.501916 5.882075 4.817979 2.186549 9 N 9.345893 12.843918 15.736222 9.503467 11.244887 10 C 3.802847 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350596 2.386870 3.818165 12 C 3.569197 2.875147 6.370052 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827082 14 C 3.953735 4.144649 6.366078 2.813235 5.007730 15 C 1.744948 4.161220 7.819482 2.982473 4.307448 16 C 5.222679 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258018 9.941584 4.324642 5.692307 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371675 4.107543 2.352072 4.143966 4.595014 21 C 5.818005 3.383976 5.776546 4.225492 1.341662 22 C 1.715563 6.008408 10.127334 5.048597 5.829419 23 C 7.477914 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638885 11.095957 5.128579 6.695271 25 C 7.008515 4.995662 6.174798 4.080493 2.086557 26 C 4.699586 8.729596 12.400802 6.498533 7.838457 27 C 4.972454 8.053830 11.023858 4.849862 6.784567 28 C 6.074762 10.004239 13.502426 7.427765 8.882019 29 C 6.290038 9.418488 12.244378 6.031751 7.964198 30 C 6.756563 10.312401 13.430526 7.226265 8.936918 31 C 8.190394 11.711224 14.695766 8.465036 10.198295 32 H 2.790083 2.390678 6.065822 3.303992 4.042680 33 H 3.267971 3.868239 7.411024 2.535628 2.078918 34 H 3.213930 2.281995 6.430300 3.349802 2.061125 35 H 4.399208 4.973709 6.907284 2.506104 5.190311 36 H 4.819705 3.961424 5.432214 3.116255 5.134222 37 H 3.893095 4.681884 7.064351 3.834961 5.915762 38 H 5.159799 4.537321 6.322837 0.973340 2.547311 39 H 6.417857 4.489265 4.494917 2.347515 3.911819 40 H 6.950554 2.580395 2.608045 5.832207 4.985490 41 H 8.324260 5.190448 2.589954 4.773590 5.426271 42 H 5.674309 2.965063 5.834148 4.872591 2.128720 43 H 2.451872 6.814864 11.087158 6.080685 6.626962 44 H 7.964921 5.994907 6.593046 4.683888 3.127289 45 H 4.425597 8.703523 12.638373 6.989383 8.069717 46 H 4.903156 7.429044 10.097024 3.920030 6.111393 47 H 6.776310 10.866630 14.499143 8.468264 9.795821 48 H 7.116034 9.895889 12.363544 6.198634 8.278671 6 7 8 9 10 6 N 0.000000 7 N 5.223222 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614295 10.952241 13.042309 0.000000 10 C 3.211713 2.970009 4.411941 10.371304 0.000000 11 C 2.487817 4.469242 5.834311 10.045475 1.555652 12 C 3.587135 2.427380 3.601532 10.452293 1.547717 13 C 4.647119 3.294488 4.151137 11.795449 1.531810 14 C 2.991771 5.402365 6.896311 10.060861 2.546498 15 C 1.296017 4.945620 6.474983 8.868799 2.534198 16 C 5.513738 4.081592 4.241386 12.908634 2.561756 17 C 5.450168 3.621605 4.528106 12.159089 2.551089 18 C 1.380554 6.096127 7.849060 6.862728 4.403863 19 C 6.839340 4.972238 4.701326 14.199107 3.854723 20 C 6.787395 4.590335 4.962819 13.509891 3.842218 21 C 6.098026 2.198852 1.322498 12.509014 3.526197 22 C 2.315601 6.491684 7.944680 7.762487 4.759479 23 C 7.360848 5.159130 5.023246 14.444963 4.320940 24 C 2.460230 6.870968 8.786222 5.387843 5.524910 25 C 6.530397 1.322040 1.355434 12.104177 4.072654 26 C 3.739473 8.069612 9.897480 4.831486 6.813939 27 C 2.841036 6.692303 8.789027 4.832755 5.585348 28 C 4.877478 8.960692 10.877304 3.508941 7.919116 29 C 4.225323 7.738675 9.875957 3.509230 6.886091 30 C 5.070406 8.811896 10.866690 2.596025 7.949331 31 C 6.474458 9.970803 12.051302 1.157967 9.279330 32 H 3.328552 4.934363 5.913742 10.940661 2.140959 33 H 3.029927 2.720543 4.205143 9.479816 2.159223 34 H 3.991352 3.302339 3.914612 11.058619 2.200557 35 H 2.749353 5.335502 7.093314 9.268012 2.809227 36 H 4.031433 5.490577 6.787804 11.021987 2.768253 37 H 3.215783 6.408759 7.849084 10.085427 3.494241 38 H 3.796415 2.055596 4.153762 9.735464 1.936663 39 H 5.212444 3.579643 4.910910 11.445204 2.724058 40 H 7.582252 5.775340 5.182116 15.049423 4.715371 41 H 7.523893 5.205747 5.608555 13.909850 4.717778 42 H 6.396942 3.226252 2.154750 13.064622 3.916326 43 H 3.358377 7.322028 8.671739 7.725775 5.769956 44 H 7.264287 2.101882 2.150719 12.353697 4.910881 45 H 4.092172 8.462244 10.132057 5.635999 7.099724 46 H 2.467986 5.925942 8.084984 5.652460 4.800938 47 H 5.842492 9.918319 11.772703 3.488053 8.900770 48 H 4.860680 7.885870 10.086323 3.488010 7.220013 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670710 4.420324 5.879358 4.269421 2.216284 19 C 4.441564 4.372762 2.449539 4.858499 5.828232 20 C 4.721719 4.817099 2.436700 4.643154 6.143973 21 C 4.797854 2.528162 3.431151 6.003466 5.391948 22 C 3.914168 4.502743 6.160763 4.777123 2.434822 23 C 5.056456 5.074943 2.789130 5.164617 6.511822 24 C 4.939292 5.566504 7.018206 5.311185 3.584967 25 C 5.598212 3.473441 4.010618 6.515595 6.179348 26 C 6.158895 6.712912 8.315880 6.568165 4.720257 27 C 5.223220 5.816131 7.022154 5.362471 4.126419 28 C 7.353572 7.851399 9.420740 7.641900 5.971161 29 C 6.586490 7.097400 8.296150 6.629232 5.512086 30 C 7.536130 8.018083 9.411337 7.667385 6.300801 31 C 8.920026 9.355750 10.719825 8.979319 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897964 4.203898 3.029680 35 H 2.159930 4.169750 3.512962 1.090458 2.735953 36 H 2.170102 4.239928 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764322 3.749632 39 H 3.732506 3.917610 2.133169 3.573578 4.907363 40 H 5.160208 5.044359 3.426038 5.651288 6.478718 41 H 5.602445 5.736749 3.423540 5.338563 6.998339 42 H 4.941584 2.861129 3.751513 6.230574 5.525942 43 H 4.949066 5.360520 7.157285 5.826014 3.494441 44 H 6.457825 4.456508 4.797957 7.242707 7.037475 45 H 6.334237 6.884688 8.582892 6.862504 4.839435 46 H 4.577706 5.205686 6.170112 4.620101 3.725573 47 H 8.291235 8.760320 10.408975 8.610945 6.866597 48 H 7.057950 7.533776 8.547116 6.969646 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400280 4.187312 6.864870 4.128048 4.807187 22 C 6.649515 7.246364 1.368322 8.004906 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908626 7.745531 1.475054 9.256217 9.116746 25 C 4.532540 4.156457 7.381295 5.129665 4.788944 26 C 9.123749 9.106414 2.508176 10.485425 10.473446 27 C 8.096047 7.515089 2.483991 9.392807 8.887794 28 C 10.319315 10.100446 3.778965 11.672530 11.478999 29 C 9.419338 8.686445 3.763419 10.697819 10.046581 30 C 10.451212 9.912553 4.266728 11.768532 11.285610 31 C 11.805143 11.138223 5.704769 13.107079 12.500008 32 H 2.765454 3.843352 4.315227 3.984448 4.807867 33 H 4.122918 4.471167 3.654323 5.449174 5.722863 34 H 2.942334 4.211023 4.673925 4.230575 5.211022 35 H 4.556162 3.776743 4.068852 5.573193 4.937097 36 H 3.387593 2.956004 5.334731 4.162754 3.802221 37 H 4.577959 4.587847 4.291163 5.535415 5.539269 38 H 3.963752 2.855139 4.915687 5.014316 4.169083 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333112 4.694765 7.089098 3.995699 5.206077 43 H 7.564732 8.281328 2.213398 8.911505 9.543468 44 H 5.406873 4.676014 8.122760 5.876325 5.191863 45 H 9.247598 9.498322 2.735502 10.612413 10.840039 46 H 7.326591 6.549372 2.672384 8.578588 7.911244 47 H 11.255767 11.134128 4.655525 12.617835 12.511309 48 H 9.758338 8.770125 4.633547 10.981283 10.095547 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757430 8.824173 0.000000 24 C 7.927886 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218976 8.157920 0.000000 26 C 9.012313 3.023576 11.071411 1.401236 9.323892 27 C 8.091376 3.766468 9.712863 1.400757 7.972925 28 C 10.087361 4.405306 12.173984 2.421843 10.196530 29 C 9.271262 4.947955 10.947650 2.421763 8.973129 30 C 10.203579 5.203667 12.117466 2.791818 10.036456 31 C 11.465317 6.617548 13.394555 4.229876 11.154584 32 H 4.770394 4.231080 4.835997 5.697104 5.925030 33 H 3.246455 3.814676 6.102481 4.684902 3.888325 34 H 2.643254 4.438592 5.189351 5.964100 4.134463 35 H 6.320720 4.867874 5.699448 4.860001 6.509971 36 H 5.985849 5.798787 4.305964 6.373698 6.460861 37 H 6.875738 4.679308 5.931984 5.331541 7.535598 38 H 3.771419 5.620933 5.059964 5.619235 3.252221 39 H 4.683145 7.216721 3.372613 7.354128 4.242475 40 H 4.579188 8.521092 2.162894 9.984522 5.827208 41 H 5.644799 9.388118 2.141289 9.781828 5.304571 42 H 1.081180 6.856174 4.882338 8.266413 3.151920 43 H 7.552446 1.079887 9.794427 2.941807 8.485305 44 H 3.135258 8.549826 5.752520 8.770824 1.080467 45 H 9.158491 2.728223 11.316547 2.161789 9.692095 46 H 7.445119 4.029848 8.801553 2.146367 7.210298 47 H 10.962544 5.069659 13.168883 3.406335 11.133961 48 H 9.599538 5.890136 11.099454 3.406530 9.075994 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151106 8.075788 7.530083 8.391201 33 H 5.786669 4.960740 6.884705 6.204615 7.063419 34 H 6.995783 6.429984 8.227343 7.750900 8.559092 35 H 6.180109 4.658281 7.120048 5.841372 6.973959 36 H 7.649653 6.346164 8.706534 7.581238 8.675795 37 H 6.462096 5.534652 7.555437 6.775219 7.690931 38 H 6.958604 5.260829 7.820165 6.350012 7.554615 39 H 8.744966 6.944591 9.631066 8.024010 9.310152 40 H 11.155495 10.227885 12.390983 11.559727 12.575295 41 H 11.163002 9.422680 12.094964 10.502525 11.794156 42 H 9.281045 8.591569 10.435877 9.826275 10.682613 43 H 2.917276 4.303912 4.247982 5.302289 5.277676 44 H 9.943430 8.441804 10.715168 9.332887 10.435076 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388714 3.331487 0.000000 34 H 9.937578 2.564118 1.782712 0.000000 35 H 8.222550 3.061683 4.264267 4.697651 0.000000 36 H 9.960124 2.503630 4.746089 4.523808 1.777639 37 H 9.003538 2.488678 4.907940 4.832003 1.774801 38 H 8.734650 4.038609 2.564731 3.506023 3.447965 39 H 10.467107 4.296943 4.513387 4.671072 3.444029 40 H 13.940332 4.520142 6.127557 4.696907 6.459979 41 H 12.944514 5.781686 6.577700 6.218659 5.487904 42 H 11.991139 4.678807 3.637616 2.535337 6.706588 43 H 6.619905 5.167466 4.629951 5.200446 5.930455 44 H 11.464955 6.865114 4.777785 5.186223 7.124157 45 H 4.587562 6.826810 5.993562 7.001196 6.635698 46 H 4.601496 5.589836 4.455402 5.929130 3.817628 47 H 2.673790 8.951770 7.780604 9.068249 8.134868 48 H 2.673132 8.066137 6.689255 8.290362 6.069899 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088044 4.628126 2.393977 0.000000 40 H 4.983747 6.205698 5.989703 4.955669 0.000000 41 H 4.457552 6.227716 4.728974 2.502538 4.297242 42 H 6.207365 6.992189 4.582396 5.347796 4.209584 43 H 6.843344 5.656726 6.599115 8.271676 9.361416 44 H 7.147117 8.296639 3.769571 4.603996 6.602422 45 H 7.950015 6.661751 7.479973 9.249007 11.194639 46 H 5.529050 4.944601 4.338249 5.922156 9.465317 47 H 9.687211 8.461160 8.854970 10.690892 13.299179 48 H 7.836171 7.198845 6.441497 8.002410 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129729 0.000000 43 H 10.430330 7.506881 0.000000 44 H 5.508102 4.168238 9.338737 0.000000 45 H 11.601070 9.305320 2.268888 10.390931 0.000000 46 H 8.400479 8.012720 4.772822 7.647685 4.294946 47 H 13.148241 11.264274 4.704692 11.663030 2.461865 48 H 10.447023 10.245244 6.322070 9.321087 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868881012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1464 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3308 560. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000621 -0.000003157 -0.000001876 2 9 0.000000414 -0.000002429 -0.000000320 3 9 -0.000000217 0.000001270 0.000000225 4 8 -0.000000246 0.000001391 0.000000642 5 7 -0.000000030 -0.000001171 0.000002988 6 7 0.000000057 -0.000000206 -0.000001431 7 7 -0.000000273 0.000000351 0.000003889 8 7 -0.000000141 -0.000001317 0.000005093 9 7 -0.000000479 0.000002738 -0.000000542 10 6 -0.000000012 0.000000029 0.000000139 11 6 0.000000185 -0.000000444 -0.000001600 12 6 0.000000172 -0.000001450 0.000001385 13 6 -0.000000049 0.000000342 0.000000248 14 6 0.000000016 0.000001060 -0.000002771 15 6 0.000000327 -0.000001059 -0.000001742 16 6 0.000000172 -0.000000865 -0.000000077 17 6 -0.000000359 0.000001922 0.000000437 18 6 0.000000336 -0.000001114 -0.000001555 19 6 0.000000048 -0.000000622 -0.000000097 20 6 -0.000000363 0.000002262 0.000000481 21 6 0.000000026 -0.000001953 0.000003734 22 6 0.000000518 -0.000002761 -0.000001804 23 6 -0.000000156 0.000000967 0.000000249 24 6 0.000000169 -0.000000295 -0.000001338 25 6 -0.000000267 0.000000080 0.000005016 26 6 0.000000156 -0.000001123 -0.000001707 27 6 -0.000000198 0.000001262 -0.000000711 28 6 0.000000105 -0.000000384 -0.000001247 29 6 -0.000000507 0.000002091 -0.000000780 30 6 -0.000000299 0.000001243 -0.000000863 31 6 0.000000181 0.000002207 -0.000000980 32 1 0.000000330 -0.000001439 -0.000001999 33 1 0.000000128 -0.000001421 0.000001584 34 1 0.000000328 -0.000002600 0.000000952 35 1 -0.000000169 0.000002001 -0.000002404 36 1 -0.000000061 0.000001481 -0.000002792 37 1 0.000000151 0.000000667 -0.000004047 38 1 -0.000000347 0.000001547 0.000001824 39 1 -0.000000505 0.000002902 0.000000665 40 1 0.000000276 -0.000001611 -0.000000261 41 1 -0.000000583 0.000003479 0.000000709 42 1 0.000000284 -0.000003168 0.000003230 43 1 0.000000696 -0.000003734 -0.000001883 44 1 -0.000000546 0.000001038 0.000006052 45 1 0.000000515 -0.000002325 -0.000002137 46 1 -0.000000247 0.000001905 -0.000000585 47 1 0.000000313 -0.000000924 -0.000001743 48 1 -0.000000472 0.000003339 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000070 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 75 117 DE= 0.00D+00 DEPred=-2.46D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00208 0.00279 0.00371 0.00467 0.00592 Eigenvalues --- 0.00681 0.00951 0.01335 0.01516 0.01526 Eigenvalues --- 0.01640 0.01836 0.01945 0.02085 0.02108 Eigenvalues --- 0.02148 0.02153 0.02184 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02237 0.02264 Eigenvalues --- 0.02273 0.02278 0.02284 0.02318 0.02500 Eigenvalues --- 0.02520 0.02693 0.02806 0.03057 0.04125 Eigenvalues --- 0.04893 0.05214 0.05343 0.05639 0.05716 Eigenvalues --- 0.05748 0.05872 0.06908 0.07081 0.07263 Eigenvalues --- 0.07839 0.08498 0.08712 0.09252 0.12359 Eigenvalues --- 0.14257 0.14840 0.15442 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16026 0.16059 0.16095 0.16354 0.17244 Eigenvalues --- 0.17552 0.19331 0.20639 0.21127 0.22042 Eigenvalues --- 0.22491 0.22750 0.23298 0.23916 0.24107 Eigenvalues --- 0.24293 0.24593 0.24916 0.24980 0.25193 Eigenvalues --- 0.25313 0.25855 0.25988 0.27153 0.27966 Eigenvalues --- 0.28352 0.29199 0.29750 0.31167 0.31681 Eigenvalues --- 0.32681 0.33942 0.34175 0.34291 0.34572 Eigenvalues --- 0.34578 0.34683 0.34789 0.35104 0.35294 Eigenvalues --- 0.35472 0.35532 0.35538 0.35590 0.35662 Eigenvalues --- 0.35721 0.35770 0.36003 0.36109 0.36512 Eigenvalues --- 0.37020 0.40259 0.40795 0.42292 0.42555 Eigenvalues --- 0.43069 0.43528 0.44486 0.45931 0.46373 Eigenvalues --- 0.46841 0.47030 0.47365 0.47553 0.47668 Eigenvalues --- 0.48063 0.49871 0.49899 0.50338 0.52661 Eigenvalues --- 0.52921 0.53281 0.55072 0.56571 0.60745 Eigenvalues --- 0.63983 0.67127 1.30304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.22094583D-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: 0.39183 0.60817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 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3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 -0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 -0.00000 0.00000 -0.00000 0.02160 D103 0.00821 0.00000 -0.00000 0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 -0.00000 0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 -0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 -0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.818171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554380 2.612620 2 9 0 -3.554113 -0.918784 1.742593 3 9 0 -6.940533 -0.985276 -1.485683 4 8 0 -0.784109 0.303338 -1.225304 5 7 0 -2.199488 2.004263 0.782277 6 7 0 1.568155 -1.038738 0.239115 7 7 0 -1.991298 2.741578 -0.328030 8 7 0 -3.824390 3.467265 0.764452 9 7 0 8.693707 0.786743 -1.728525 10 6 0 -1.506140 -0.181076 -0.119011 11 6 0 -0.868126 -1.540052 0.288631 12 6 0 -1.384176 0.833177 1.043678 13 6 0 -2.976522 -0.397993 -0.489641 14 6 0 -0.782414 -2.491853 -0.907159 15 6 0 0.497506 -1.352343 0.898677 16 6 0 -3.934371 -0.761381 0.455038 17 6 0 -3.421646 -0.240881 -1.802850 18 6 0 2.667404 -0.934162 1.067756 19 6 0 -5.270290 -0.964701 0.156665 20 6 0 -4.753928 -0.436073 -2.156040 21 6 0 -3.301403 2.439497 1.411891 22 6 0 2.413736 -1.176006 2.390431 23 6 0 -5.653370 -0.794672 -1.165195 24 6 0 3.972004 -0.574266 0.481005 25 6 0 -2.989417 3.607827 -0.293973 26 6 0 5.156439 -0.667217 1.223930 27 6 0 4.031458 -0.129897 -0.846068 28 6 0 6.373267 -0.316031 0.661478 29 6 0 5.243969 0.222286 -1.419664 30 6 0 6.418309 0.131010 -0.664608 31 6 0 7.678726 0.494245 -1.254030 32 1 0 -1.521188 -1.971808 1.054344 33 1 0 -0.339222 1.142133 1.125847 34 1 0 -1.713638 0.407228 1.991272 35 1 0 -0.121851 -2.072984 -1.666966 36 1 0 -1.771666 -2.649978 -1.342633 37 1 0 -0.383956 -3.456931 -0.587193 38 1 0 -1.023635 1.239253 -1.343968 39 1 0 -2.696351 0.033170 -2.559910 40 1 0 -5.980227 -1.242370 0.925461 41 1 0 -5.096615 -0.315106 -3.176453 42 1 0 -3.668986 1.986773 2.322316 43 1 0 3.092684 -1.145335 3.229624 44 1 0 -3.111402 4.364576 -1.055458 45 1 0 5.134133 -1.027954 2.246496 46 1 0 3.114018 -0.062609 -1.418720 47 1 0 7.287994 -0.391110 1.238485 48 1 0 5.287322 0.568418 -2.446221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533250 4.239683 6.295226 0.000000 5 N 4.974383 3.361758 6.046362 2.987780 0.000000 6 N 2.561299 5.339707 8.681910 3.078772 4.873399 7 N 5.886096 4.486437 6.302740 2.864860 1.348984 8 N 7.043126 4.501915 5.882056 4.817974 2.186550 9 N 9.345894 12.843932 15.736216 9.503469 11.244919 10 C 3.802840 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569186 2.875148 6.370050 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827081 14 C 3.953741 4.144641 6.366074 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982467 4.307451 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218360 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258028 9.941585 4.324635 5.692317 19 C 6.533483 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107542 2.352072 4.143967 4.595009 21 C 5.818000 3.383973 5.776527 4.225487 1.341662 22 C 1.715563 6.008417 10.127338 5.048585 5.829417 23 C 7.477919 3.588525 1.340086 4.991888 4.853451 24 C 3.981457 7.638896 11.095956 5.128576 6.695288 25 C 7.008501 4.995667 6.174794 4.080491 2.086557 26 C 4.699586 8.729606 12.400802 6.498525 7.838464 27 C 4.972455 8.053844 11.023854 4.849866 6.784603 28 C 6.074763 10.004250 13.502424 7.427759 8.882032 29 C 6.290039 9.418501 12.244372 6.031756 7.964236 30 C 6.756564 10.312414 13.430521 7.226265 8.936945 31 C 8.190395 11.711238 14.695761 8.465037 10.198325 32 H 2.790085 2.390676 6.065829 3.303992 4.042678 33 H 3.267952 3.868240 7.411023 2.535629 2.078918 34 H 3.213926 2.281995 6.430297 3.349803 2.061125 35 H 4.399215 4.973700 6.907271 2.506104 5.190309 36 H 4.819709 3.961411 5.432208 3.116265 5.134222 37 H 3.893105 4.681879 7.064352 3.834961 5.915762 38 H 5.159782 4.537323 6.322839 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347516 3.911814 40 H 6.950562 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426266 42 H 5.674309 2.965053 5.834120 4.872584 2.128720 43 H 2.451872 6.814874 11.087163 6.080671 6.626957 44 H 7.964906 5.994913 6.593046 4.683887 3.127289 45 H 4.425597 8.703531 12.638375 6.989372 8.069713 46 H 4.903156 7.429059 10.097019 3.920041 6.111440 47 H 6.776310 10.866640 14.499142 8.468256 9.795829 48 H 7.116035 9.895904 12.363536 6.198644 8.278719 6 7 8 9 10 6 N 0.000000 7 N 5.223231 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614295 10.952265 13.042350 0.000000 10 C 3.211717 2.970012 4.411936 10.371311 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587150 2.427380 3.601532 10.452320 1.547717 13 C 4.647120 3.294493 4.151126 11.795451 1.531810 14 C 2.991766 5.402369 6.896303 10.060850 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513741 4.081599 4.241378 12.908640 2.561756 17 C 5.450166 3.621609 4.528089 12.159084 2.551089 18 C 1.380554 6.096129 7.849072 6.862728 4.403864 19 C 6.839343 4.972245 4.701314 14.199110 3.854723 20 C 6.787393 4.590339 4.962798 13.509883 3.842218 21 C 6.098042 2.198852 1.322498 12.509056 3.526191 22 C 2.315601 6.491672 7.944683 7.762488 4.759476 23 C 7.360848 5.159136 5.023228 14.444959 4.320940 24 C 2.460230 6.870977 8.786243 5.387843 5.524914 25 C 6.530406 1.322039 1.355434 12.104207 4.072653 26 C 3.739474 8.069610 9.897492 4.831486 6.813940 27 C 2.841034 6.692333 8.789066 4.832756 5.585358 28 C 4.877479 8.960695 10.877322 3.508941 7.919119 29 C 4.225321 7.738707 9.876001 3.509230 6.886100 30 C 5.070406 8.811914 10.866724 2.596025 7.949337 31 C 6.474458 9.970825 12.051340 1.157967 9.279337 32 H 3.328552 4.934365 5.913737 10.940660 2.140959 33 H 3.029947 2.720540 4.205145 9.479850 2.159224 34 H 3.991370 3.302339 3.914612 11.058651 2.200556 35 H 2.749351 5.335503 7.093303 9.268004 2.809224 36 H 4.031430 5.490586 6.787794 11.021978 2.768255 37 H 3.215770 6.408762 7.849078 10.085404 3.494241 38 H 3.796415 2.055598 4.153758 9.735470 1.936663 39 H 5.212440 3.579645 4.910892 11.445195 2.724058 40 H 7.582256 5.775347 5.182106 15.049428 4.715370 41 H 7.523889 5.205749 5.608531 13.909837 4.717778 42 H 6.396960 3.226252 2.154750 13.064669 3.916318 43 H 3.358377 7.322013 8.671740 7.725777 5.769951 44 H 7.264294 2.101882 2.150719 12.353724 4.910881 45 H 4.092174 8.462228 10.132057 5.635999 7.099722 46 H 2.467983 5.925987 8.085033 5.652460 4.800952 47 H 5.842493 9.918315 11.772716 3.488053 8.900770 48 H 4.860678 7.885916 10.086378 3.488010 7.220026 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845120 4.493060 17 C 3.547197 3.661640 1.395470 3.582553 4.888083 18 C 3.670710 4.420335 5.879359 4.269418 2.216285 19 C 4.441564 4.372761 2.449539 4.858493 5.828235 20 C 4.721721 4.817096 2.436700 4.643152 6.143974 21 C 4.797850 2.528162 3.431139 6.003458 5.391952 22 C 3.914168 4.502743 6.160763 4.777125 2.434822 23 C 5.056458 5.074941 2.789130 5.164612 6.511824 24 C 4.939292 5.566521 7.018207 5.311179 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179347 26 C 6.158896 6.712921 8.315880 6.568166 4.720258 27 C 5.223217 5.816162 7.022157 5.362455 4.126418 28 C 7.353572 7.851413 9.420741 7.641898 5.971162 29 C 6.586487 7.097433 8.296153 6.629216 5.512084 30 C 7.536129 8.018107 9.411339 7.667375 6.300801 31 C 8.920025 9.355776 10.719827 8.979309 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029689 35 H 2.159931 4.169751 3.512952 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764324 3.749626 39 H 3.732509 3.917608 2.133169 3.573581 4.907361 40 H 5.160208 5.044359 3.426037 5.651280 6.478722 41 H 5.602448 5.736747 3.423540 5.338563 6.998338 42 H 4.941578 2.861129 3.751496 6.230562 5.525948 43 H 4.949067 5.360518 7.157284 5.826017 3.494441 44 H 6.457825 4.456508 4.797958 7.242706 7.037473 45 H 6.334239 6.884688 8.582891 6.862511 4.839437 46 H 4.577702 5.205726 6.170117 4.620076 3.725571 47 H 8.291236 8.760329 10.408975 8.610946 6.866598 48 H 7.057946 7.533816 8.547121 6.969624 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767388 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400270 4.187295 6.864886 4.128034 4.807168 22 C 6.649520 7.246361 1.368322 8.004912 8.520170 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908631 7.745528 1.475054 9.256221 9.116742 25 C 4.532542 4.156451 7.381300 5.129666 4.788937 26 C 9.123754 9.106410 2.508176 10.485429 10.473442 27 C 8.096053 7.515085 2.483991 9.392810 8.887788 28 C 10.319320 10.100440 3.778965 11.672534 11.478994 29 C 9.419344 8.686440 3.763419 10.697822 10.046573 30 C 10.451217 9.912548 4.266728 11.768535 11.285603 31 C 11.805149 11.138217 5.704770 13.107083 12.500000 32 H 2.765457 3.843358 4.315227 3.984452 4.807874 33 H 4.122917 4.471167 3.654336 5.449174 5.722862 34 H 2.942332 4.211021 4.673942 4.230573 5.211019 35 H 4.556151 3.776733 4.068853 5.573181 4.937085 36 H 3.387582 2.956008 5.334729 4.162743 3.802223 37 H 4.577956 4.587850 4.291155 5.535413 5.539271 38 H 3.963754 2.855141 4.915680 5.014319 4.169085 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400266 1.083194 42 H 3.333093 4.694743 7.089120 3.995675 5.206050 43 H 7.564738 8.281324 2.213398 8.911512 9.543467 44 H 5.406877 4.676011 8.122762 5.876328 5.191860 45 H 9.247602 9.498318 2.735503 10.612418 10.840036 46 H 7.326598 6.549370 2.672384 8.578591 7.911238 47 H 11.255771 11.134123 4.655525 12.617839 12.511304 48 H 9.758345 8.770121 4.633547 10.981286 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757412 8.824176 0.000000 24 C 7.927910 2.536966 9.767619 0.000000 25 C 2.091005 7.699684 5.218973 8.157933 0.000000 26 C 9.012330 3.023576 11.071411 1.401236 9.323893 27 C 8.091416 3.766469 9.712861 1.400757 7.972958 28 C 10.087383 4.405307 12.173982 2.421843 10.196539 29 C 9.271306 4.947956 10.947647 2.421763 8.973166 30 C 10.203615 5.203668 12.117463 2.791818 10.036480 31 C 11.465356 6.617550 13.394551 4.229877 11.154612 32 H 4.770389 4.231082 4.836003 5.697104 5.925030 33 H 3.246458 3.814671 6.102480 4.684924 3.888325 34 H 2.643255 4.438600 5.189349 5.964122 4.134463 35 H 6.320711 4.867878 5.699435 4.859998 6.509966 36 H 5.985838 5.798788 4.305958 6.373694 6.460861 37 H 6.875732 4.679310 5.931984 5.331528 7.535596 38 H 3.771415 5.620918 5.059967 5.619233 3.252219 39 H 4.683129 7.216714 3.372613 7.354121 4.242467 40 H 4.579176 8.521100 2.162894 9.984528 5.827210 41 H 5.644778 9.388116 2.141289 9.781821 5.304562 42 H 1.081180 6.856188 4.882310 8.266443 3.151920 43 H 7.552452 1.079887 9.794430 2.941807 8.485296 44 H 3.135258 8.549815 5.752521 8.770833 1.080467 45 H 9.158495 2.728222 11.316549 2.161789 9.692084 46 H 7.445167 4.029849 8.801551 2.146367 7.210344 47 H 10.962561 5.069659 13.168882 3.406335 11.133962 48 H 9.599592 5.890138 11.099450 3.406530 9.076044 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151103 8.075789 7.530081 8.391200 33 H 5.786679 4.960781 6.884722 6.204657 7.063450 34 H 6.995799 6.430017 8.227362 7.750934 8.559121 35 H 6.180113 4.658266 7.120049 5.841357 6.973952 36 H 7.649655 6.346151 8.706532 7.581225 8.675788 37 H 6.462092 5.534623 7.555428 6.775189 7.690911 38 H 6.958594 5.260840 7.820159 6.350024 7.554618 39 H 8.744958 6.944584 9.631057 8.024002 9.310143 40 H 11.155501 10.227890 12.390989 11.559732 12.575300 41 H 11.162995 9.422670 12.094955 10.502513 11.794145 42 H 9.281069 8.591611 10.435907 9.826322 10.682654 43 H 2.917275 4.303914 4.247982 5.302292 5.277677 44 H 9.943427 8.441835 10.715171 9.332922 10.435096 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388747 3.331483 0.000000 34 H 9.937609 2.564115 1.782712 0.000000 35 H 8.222542 3.061683 4.264274 4.697653 0.000000 36 H 9.960115 2.503628 4.746093 4.523804 1.777639 37 H 9.003516 2.488681 4.907942 4.832004 1.774800 38 H 8.734656 4.038609 2.564730 3.506022 3.447964 39 H 10.467098 4.296949 4.513386 4.671070 3.444022 40 H 13.940338 4.520146 6.127556 4.696904 6.459966 41 H 12.944501 5.781694 6.577699 6.218656 5.487893 42 H 11.991183 4.678798 3.637621 2.535338 6.706577 43 H 6.619907 5.167467 4.629943 5.200452 5.930461 44 H 11.464980 6.865115 4.777784 5.186223 7.124152 45 H 4.587562 6.826813 5.993558 7.001203 6.635709 46 H 4.601497 5.589832 4.455456 5.929170 3.817602 47 H 2.673791 8.951771 7.780614 9.068264 8.134873 48 H 2.673132 8.066134 6.689306 8.290402 6.069877 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960514 4.799587 0.000000 39 H 3.088056 4.628130 2.393977 0.000000 40 H 4.983733 6.205695 5.989705 4.955669 0.000000 41 H 4.457557 6.227720 4.728975 2.502537 4.297242 42 H 6.207346 6.992180 4.582391 5.347776 4.209561 43 H 6.843346 5.656730 6.599097 8.271669 9.361426 44 H 7.147121 8.296638 3.769570 4.603989 6.602428 45 H 7.950023 6.661758 7.479957 9.248999 11.194646 46 H 5.529030 4.944561 4.338272 5.922151 9.465322 47 H 9.687213 8.461157 8.854960 10.690882 13.299185 48 H 7.836153 7.198806 6.441518 8.002402 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129701 0.000000 43 H 10.430327 7.506897 0.000000 44 H 5.508096 4.168238 9.338723 0.000000 45 H 11.601066 9.305333 2.268884 10.390915 0.000000 46 H 8.400469 8.012769 4.772825 7.647730 4.294946 47 H 13.148232 11.264300 4.704692 11.663025 2.461864 48 H 10.447009 10.245298 6.322074 9.321137 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868288977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2463 956. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000592 -0.000003131 -0.000001974 2 9 0.000000376 -0.000002428 -0.000000351 3 9 -0.000000209 0.000001266 0.000000236 4 8 -0.000000311 0.000001444 0.000000628 5 7 -0.000000079 -0.000001116 0.000002937 6 7 0.000000207 -0.000000189 -0.000001468 7 7 -0.000000179 0.000000106 0.000003758 8 7 -0.000000103 -0.000001206 0.000005053 9 7 -0.000000325 0.000002769 -0.000000625 10 6 0.000000022 -0.000000008 0.000000202 11 6 0.000000139 -0.000000455 -0.000001609 12 6 0.000000105 -0.000001328 0.000001377 13 6 -0.000000069 0.000000362 0.000000138 14 6 0.000000011 0.000000990 -0.000002823 15 6 0.000000219 -0.000001119 -0.000001544 16 6 0.000000114 -0.000000898 -0.000000038 17 6 -0.000000310 0.000001929 0.000000496 18 6 0.000000209 -0.000001069 -0.000001550 19 6 0.000000148 -0.000000608 -0.000000017 20 6 -0.000000400 0.000002243 0.000000497 21 6 0.000000137 -0.000002029 0.000003755 22 6 0.000000602 -0.000002804 -0.000001791 23 6 -0.000000169 0.000000974 0.000000161 24 6 0.000000110 -0.000000323 -0.000001361 25 6 -0.000000440 0.000000136 0.000005235 26 6 0.000000328 -0.000001131 -0.000001673 27 6 -0.000000158 0.000001330 -0.000000847 28 6 0.000000175 -0.000000351 -0.000001542 29 6 -0.000000199 0.000002131 -0.000000554 30 6 -0.000000090 0.000001296 -0.000001026 31 6 -0.000000478 0.000002061 -0.000000643 32 1 0.000000371 -0.000001421 -0.000002025 33 1 0.000000125 -0.000001423 0.000001572 34 1 0.000000354 -0.000002588 0.000000931 35 1 -0.000000165 0.000002013 -0.000002384 36 1 -0.000000061 0.000001490 -0.000002791 37 1 0.000000144 0.000000675 -0.000004031 38 1 -0.000000353 0.000001540 0.000001832 39 1 -0.000000478 0.000002902 0.000000670 40 1 0.000000261 -0.000001609 -0.000000271 41 1 -0.000000590 0.000003469 0.000000702 42 1 0.000000283 -0.000003127 0.000003247 43 1 0.000000703 -0.000003745 -0.000001884 44 1 -0.000000511 0.000001010 0.000006028 45 1 0.000000496 -0.000002390 -0.000002134 46 1 -0.000000273 0.000001974 -0.000000538 47 1 0.000000246 -0.000001003 -0.000001778 48 1 -0.000000526 0.000003390 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006028 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000038 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 75 118 DE= 2.14D-11 DEPred=-2.82D-11 R=-7.58D-01 Trust test=-7.58D-01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00175 0.00234 0.00373 0.00456 0.00592 Eigenvalues --- 0.00684 0.00953 0.01339 0.01517 0.01529 Eigenvalues --- 0.01639 0.01836 0.01946 0.02086 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02237 0.02264 Eigenvalues --- 0.02273 0.02279 0.02284 0.02318 0.02500 Eigenvalues --- 0.02522 0.02697 0.02802 0.03044 0.04127 Eigenvalues --- 0.04901 0.05213 0.05343 0.05640 0.05716 Eigenvalues --- 0.05748 0.05866 0.06923 0.07092 0.07294 Eigenvalues --- 0.07857 0.08504 0.08748 0.09265 0.12378 Eigenvalues --- 0.14509 0.14869 0.15452 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16354 0.17266 Eigenvalues --- 0.17582 0.19456 0.20732 0.21124 0.22041 Eigenvalues --- 0.22499 0.22751 0.23304 0.23916 0.24111 Eigenvalues --- 0.24295 0.24596 0.24918 0.24980 0.25193 Eigenvalues --- 0.25313 0.25863 0.25991 0.27152 0.27994 Eigenvalues --- 0.28411 0.29208 0.29759 0.31167 0.31721 Eigenvalues --- 0.32688 0.33945 0.34184 0.34299 0.34572 Eigenvalues --- 0.34579 0.34682 0.34796 0.35160 0.35305 Eigenvalues --- 0.35472 0.35537 0.35543 0.35594 0.35662 Eigenvalues --- 0.35722 0.35771 0.36003 0.36110 0.36531 Eigenvalues --- 0.37039 0.40481 0.40949 0.42344 0.42595 Eigenvalues --- 0.43081 0.43533 0.44522 0.45938 0.46380 Eigenvalues --- 0.46839 0.47049 0.47362 0.47561 0.47669 Eigenvalues --- 0.48083 0.49865 0.50006 0.50367 0.52664 Eigenvalues --- 0.52922 0.53290 0.55072 0.56574 0.60811 Eigenvalues --- 0.63985 0.67247 1.30320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.18937513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67570 0.32430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 -0.00000 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1.98873 -0.00000 0.00000 -0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 -0.00000 0.00000 0.00000 2.07456 A40 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 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0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95583 0.00000 0.00000 -0.00000 0.00000 -2.95583 D90 0.18587 0.00000 0.00000 -0.00000 0.00000 0.18587 D91 0.19421 0.00000 0.00000 -0.00000 0.00000 0.19421 D92 -2.94728 0.00000 0.00000 -0.00000 0.00000 -2.94728 D93 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 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 0.000008 0.000004 NO Predicted change in Energy=-5.263264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554390 2.612618 2 9 0 -3.554111 -0.918778 1.742595 3 9 0 -6.940536 -0.985276 -1.485676 4 8 0 -0.784111 0.303332 -1.225310 5 7 0 -2.199483 2.004263 0.782271 6 7 0 1.568154 -1.038738 0.239115 7 7 0 -1.991297 2.741574 -0.328040 8 7 0 -3.824378 3.467273 0.764452 9 7 0 8.693705 0.786756 -1.728518 10 6 0 -1.506140 -0.181078 -0.119014 11 6 0 -0.868127 -1.540055 0.288629 12 6 0 -1.384172 0.833177 1.043672 13 6 0 -2.976523 -0.397994 -0.489642 14 6 0 -0.782416 -2.491857 -0.907160 15 6 0 0.497505 -1.352347 0.898676 16 6 0 -3.934371 -0.761379 0.455040 17 6 0 -3.421649 -0.240886 -1.802850 18 6 0 2.667402 -0.934165 1.067756 19 6 0 -5.270291 -0.964697 0.156670 20 6 0 -4.753932 -0.436077 -2.156037 21 6 0 -3.301392 2.439504 1.411891 22 6 0 2.413735 -1.176015 2.390430 23 6 0 -5.653373 -0.794673 -1.165189 24 6 0 3.972002 -0.574266 0.481006 25 6 0 -2.989412 3.607827 -0.293979 26 6 0 5.156437 -0.667222 1.223929 27 6 0 4.031456 -0.129888 -0.846063 28 6 0 6.373266 -0.316033 0.661480 29 6 0 5.243967 0.222299 -1.419658 30 6 0 6.418307 0.131016 -0.664603 31 6 0 7.678724 0.494255 -1.254024 32 1 0 -1.521190 -1.971809 1.054342 33 1 0 -0.339217 1.142131 1.125838 34 1 0 -1.713632 0.407231 1.991268 35 1 0 -0.121850 -2.072991 -1.666966 36 1 0 -1.771667 -2.649980 -1.342636 37 1 0 -0.383961 -3.456936 -0.587192 38 1 0 -1.023637 1.239247 -1.343976 39 1 0 -2.696354 0.033163 -2.559912 40 1 0 -5.980227 -1.242364 0.925468 41 1 0 -5.096620 -0.315113 -3.176450 42 1 0 -3.668971 1.986785 2.322320 43 1 0 3.092683 -1.145348 3.229623 44 1 0 -3.111399 4.364574 -1.055466 45 1 0 5.134132 -1.027966 2.246493 46 1 0 3.114015 -0.062595 -1.418715 47 1 0 7.287993 -0.391116 1.238485 48 1 0 5.287319 0.568438 -2.446213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533256 4.239684 6.295226 0.000000 5 N 4.974388 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339704 8.681910 3.078772 4.873393 7 N 5.886103 4.486434 6.302737 2.864859 1.348984 8 N 7.043129 4.501916 5.882066 4.817977 2.186549 9 N 9.345894 12.843927 15.736218 9.503468 11.244907 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350597 2.386869 3.818165 12 C 3.569191 2.875148 6.370051 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827082 14 C 3.953739 4.144644 6.366075 2.813237 5.007729 15 C 1.744948 4.161223 7.819484 2.982470 4.307450 16 C 5.222682 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258025 9.941584 4.324638 5.692314 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818002 3.383976 5.776537 4.225489 1.341662 22 C 1.715563 6.008415 10.127337 5.048590 5.829419 23 C 7.477918 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638892 11.095957 5.128577 6.695282 25 C 7.008507 4.995666 6.174797 4.080492 2.086557 26 C 4.699586 8.729602 12.400802 6.498528 7.838461 27 C 4.972455 8.053839 11.023856 4.849865 6.784591 28 C 6.074763 10.004246 13.502425 7.427761 8.882027 29 C 6.290039 9.418497 12.244374 6.031754 7.964223 30 C 6.756564 10.312410 13.430523 7.226265 8.936935 31 C 8.190395 11.711233 14.695763 8.465037 10.198314 32 H 2.790084 2.390677 6.065826 3.303992 4.042679 33 H 3.267960 3.868240 7.411024 2.535628 2.078918 34 H 3.213928 2.281995 6.430298 3.349802 2.061125 35 H 4.399212 4.973704 6.907276 2.506104 5.190310 36 H 4.819708 3.961416 5.432210 3.116261 5.134222 37 H 3.893100 4.681880 7.064351 3.834961 5.915762 38 H 5.159789 4.537323 6.322838 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911816 40 H 6.950559 2.580395 2.608046 5.832207 4.985490 41 H 8.324261 5.190448 2.589954 4.773590 5.426268 42 H 5.674309 2.965059 5.834134 4.872588 2.128720 43 H 2.451872 6.814871 11.087162 6.080677 6.626961 44 H 7.964912 5.994911 6.593047 4.683888 3.127289 45 H 4.425597 8.703528 12.638374 6.989375 8.069713 46 H 4.903156 7.429054 10.097021 3.920038 6.111425 47 H 6.776310 10.866637 14.499142 8.468259 9.795825 48 H 7.116035 9.895899 12.363539 6.198641 8.278703 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952256 13.042334 0.000000 10 C 3.211716 2.970010 4.411939 10.371309 0.000000 11 C 2.487817 4.469243 5.834309 10.045474 1.555652 12 C 3.587144 2.427380 3.601532 10.452310 1.547717 13 C 4.647120 3.294491 4.151132 11.795451 1.531810 14 C 2.991768 5.402367 6.896307 10.060854 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081596 4.241383 12.908638 2.561756 17 C 5.450167 3.621607 4.528097 12.159086 2.551089 18 C 1.380554 6.096128 7.849068 6.862728 4.403864 19 C 6.839342 4.972242 4.701321 14.199109 3.854723 20 C 6.787394 4.590337 4.962808 13.509886 3.842218 21 C 6.098036 2.198852 1.322498 12.509040 3.526194 22 C 2.315601 6.491678 7.944682 7.762488 4.759478 23 C 7.360848 5.159133 5.023237 14.444961 4.320940 24 C 2.460230 6.870974 8.786235 5.387843 5.524913 25 C 6.530403 1.322040 1.355434 12.104196 4.072654 26 C 3.739474 8.069610 9.897486 4.831486 6.813940 27 C 2.841034 6.692323 8.789053 4.832756 5.585355 28 C 4.877479 8.960693 10.877314 3.508941 7.919118 29 C 4.225322 7.738696 9.875985 3.509230 6.886097 30 C 5.070406 8.811908 10.866711 2.596025 7.949335 31 C 6.474458 9.970817 12.051326 1.157967 9.279335 32 H 3.328552 4.934364 5.913740 10.940661 2.140959 33 H 3.029939 2.720541 4.205143 9.479838 2.159224 34 H 3.991363 3.302339 3.914612 11.058639 2.200556 35 H 2.749352 5.335502 7.093308 9.268007 2.809225 36 H 4.031431 5.490582 6.787799 11.021981 2.768254 37 H 3.215776 6.408760 7.849081 10.085413 3.494241 38 H 3.796415 2.055597 4.153760 9.735468 1.936663 39 H 5.212441 3.579644 4.910900 11.445198 2.724058 40 H 7.582255 5.775344 5.182112 15.049426 4.715371 41 H 7.523890 5.205748 5.608543 13.909841 4.717778 42 H 6.396953 3.226252 2.154750 13.064651 3.916322 43 H 3.358377 7.322020 8.671740 7.725777 5.769953 44 H 7.264291 2.101882 2.150719 12.353714 4.910881 45 H 4.092174 8.462233 10.132054 5.635999 7.099722 46 H 2.467984 5.925973 8.085017 5.652460 4.800948 47 H 5.842493 9.918315 11.772709 3.488053 8.900770 48 H 4.860678 7.885901 10.086359 3.488010 7.220022 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670710 4.420331 5.879358 4.269419 2.216285 19 C 4.441564 4.372761 2.449539 4.858495 5.828234 20 C 4.721720 4.817097 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431146 6.003462 5.391951 22 C 3.914168 4.502744 6.160763 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164614 6.511823 24 C 4.939292 5.566515 7.018207 5.311181 3.584967 25 C 5.598212 3.473441 4.010618 6.515594 6.179348 26 C 6.158896 6.712918 8.315880 6.568166 4.720258 27 C 5.223218 5.816151 7.022156 5.362461 4.126418 28 C 7.353572 7.851407 9.420740 7.641899 5.971162 29 C 6.586488 7.097422 8.296153 6.629222 5.512085 30 C 7.536130 8.018099 9.411338 7.667379 6.300801 31 C 8.920026 9.355766 10.719826 8.979313 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029686 35 H 2.159931 4.169751 3.512956 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749628 39 H 3.732507 3.917609 2.133169 3.573580 4.907362 40 H 5.160208 5.044359 3.426037 5.651283 6.478721 41 H 5.602447 5.736748 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751504 6.230568 5.525947 43 H 4.949067 5.360520 7.157285 5.826015 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334239 6.884687 8.582891 6.862510 4.839436 46 H 4.577704 5.205713 6.170116 4.620084 3.725572 47 H 8.291236 8.760325 10.408975 8.610947 6.866598 48 H 7.057947 7.533802 8.547119 6.969632 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400276 4.187303 6.864879 4.128042 4.807177 22 C 6.649519 7.246362 1.368322 8.004910 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116744 25 C 4.532542 4.156454 7.381298 5.129666 4.788941 26 C 9.123752 9.106411 2.508176 10.485428 10.473444 27 C 8.096051 7.515087 2.483991 9.392809 8.887790 28 C 10.319318 10.100442 3.778965 11.672532 11.478996 29 C 9.419342 8.686442 3.763419 10.697822 10.046576 30 C 10.451216 9.912550 4.266728 11.768534 11.285605 31 C 11.805147 11.138219 5.704770 13.107082 12.500003 32 H 2.765456 3.843356 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654332 5.449174 5.722862 34 H 2.942333 4.211022 4.673936 4.230574 5.211020 35 H 4.556155 3.776737 4.068852 5.573186 4.937090 36 H 3.387586 2.956006 5.334730 4.162747 3.802222 37 H 4.577957 4.587848 4.291158 5.535413 5.539270 38 H 3.963753 2.855140 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333103 4.694754 7.089112 3.995687 5.206063 43 H 7.564736 8.281326 2.213398 8.911510 9.543468 44 H 5.406876 4.676013 8.122761 5.876328 5.191862 45 H 9.247601 9.498319 2.735503 10.612416 10.840037 46 H 7.326596 6.549371 2.672384 8.578591 7.911241 47 H 11.255769 11.134125 4.655525 12.617837 12.511306 48 H 9.758343 8.770122 4.633547 10.981285 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757421 8.824176 0.000000 24 C 7.927901 2.536966 9.767619 0.000000 25 C 2.091005 7.699688 5.218975 8.157928 0.000000 26 C 9.012322 3.023576 11.071411 1.401236 9.323892 27 C 8.091402 3.766469 9.712862 1.400757 7.972947 28 C 10.087373 4.405306 12.173983 2.421843 10.196535 29 C 9.271290 4.947956 10.947648 2.421763 8.973153 30 C 10.203601 5.203667 12.117464 2.791818 10.036471 31 C 11.465341 6.617549 13.394553 4.229877 11.154602 32 H 4.770392 4.231081 4.836001 5.697104 5.925030 33 H 3.246456 3.814674 6.102480 4.684916 3.888325 34 H 2.643254 4.438598 5.189350 5.964114 4.134463 35 H 6.320716 4.867876 5.699440 4.859999 6.509969 36 H 5.985843 5.798788 4.305960 6.373696 6.460861 37 H 6.875735 4.679309 5.931984 5.331533 7.535597 38 H 3.771417 5.620925 5.059966 5.619234 3.252220 39 H 4.683136 7.216717 3.372613 7.354123 4.242471 40 H 4.579183 8.521098 2.162894 9.984526 5.827210 41 H 5.644788 9.388117 2.141289 9.781823 5.304567 42 H 1.081180 6.856183 4.882324 8.266431 3.151920 43 H 7.552450 1.079887 9.794430 2.941807 8.485301 44 H 3.135258 8.549820 5.752521 8.770830 1.080467 45 H 9.158491 2.728222 11.316548 2.161789 9.692086 46 H 7.445151 4.029849 8.801552 2.146367 7.210330 47 H 10.962552 5.069659 13.168883 3.406335 11.133959 48 H 9.599573 5.890137 11.099452 3.406530 9.076028 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151104 8.075789 7.530082 8.391201 33 H 5.786675 4.960767 6.884715 6.204643 7.063439 34 H 6.995792 6.430006 8.227355 7.750923 8.559110 35 H 6.180112 4.658270 7.120049 5.841362 6.973954 36 H 7.649655 6.346155 8.706533 7.581229 8.675790 37 H 6.462095 5.534633 7.555433 6.775200 7.690919 38 H 6.958597 5.260837 7.820161 6.350021 7.554617 39 H 8.744960 6.944587 9.631060 8.024005 9.310146 40 H 11.155499 10.227889 12.390987 11.559731 12.575298 41 H 11.162998 9.422674 12.094958 10.502518 11.794149 42 H 9.281059 8.591596 10.435894 9.826305 10.682638 43 H 2.917275 4.303914 4.247981 5.302291 5.277677 44 H 9.943427 8.441825 10.715169 9.332910 10.435089 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388735 3.331485 0.000000 34 H 9.937598 2.564116 1.782712 0.000000 35 H 8.222544 3.061683 4.264271 4.697652 0.000000 36 H 9.960118 2.503629 4.746091 4.523805 1.777639 37 H 9.003525 2.488679 4.907941 4.832004 1.774801 38 H 8.734654 4.038609 2.564730 3.506022 3.447965 39 H 10.467101 4.296947 4.513386 4.671071 3.444024 40 H 13.940336 4.520145 6.127557 4.696905 6.459971 41 H 12.944506 5.781691 6.577699 6.218657 5.487897 42 H 11.991166 4.678803 3.637618 2.535338 6.706582 43 H 6.619906 5.167466 4.629947 5.200451 5.930458 44 H 11.464970 6.865115 4.777784 5.186223 7.124154 45 H 4.587562 6.826812 5.993558 7.001200 6.635706 46 H 4.601497 5.589833 4.455439 5.929157 3.817610 47 H 2.673790 8.951771 7.780609 9.068258 8.134871 48 H 2.673132 8.066135 6.689289 8.290389 6.069884 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799587 0.000000 39 H 3.088051 4.628128 2.393977 0.000000 40 H 4.983739 6.205696 5.989704 4.955669 0.000000 41 H 4.457554 6.227718 4.728974 2.502537 4.297242 42 H 6.207355 6.992185 4.582394 5.347786 4.209573 43 H 6.843345 5.656728 6.599105 8.271672 9.361423 44 H 7.147119 8.296639 3.769570 4.603992 6.602426 45 H 7.950021 6.661757 7.479962 9.249002 11.194643 46 H 5.529036 4.944575 4.338265 5.922153 9.465320 47 H 9.687213 8.461160 8.854964 10.690885 13.299183 48 H 7.836159 7.198820 6.441512 8.002405 11.899783 41 42 43 44 45 41 H 0.000000 42 H 6.129714 0.000000 43 H 10.430329 7.506891 0.000000 44 H 5.508099 4.168238 9.338729 0.000000 45 H 11.601067 9.305326 2.268884 10.390919 0.000000 46 H 8.400473 8.012753 4.772825 7.647716 4.294946 47 H 13.148235 11.264288 4.704691 11.663025 2.461865 48 H 10.447014 10.245279 6.322073 9.321121 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867502634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2318 1801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3198 623. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000615 -0.000003144 -0.000001910 2 9 0.000000395 -0.000002436 -0.000000341 3 9 -0.000000221 0.000001260 0.000000219 4 8 -0.000000244 0.000001413 0.000000639 5 7 -0.000000025 -0.000001190 0.000003025 6 7 0.000000161 -0.000000249 -0.000001464 7 7 -0.000000167 0.000000322 0.000003914 8 7 -0.000000117 -0.000001327 0.000005026 9 7 -0.000000374 0.000002743 -0.000000603 10 6 -0.000000050 0.000000011 0.000000153 11 6 0.000000176 -0.000000455 -0.000001613 12 6 0.000000142 -0.000001385 0.000001380 13 6 -0.000000081 0.000000343 0.000000229 14 6 0.000000011 0.000001030 -0.000002781 15 6 0.000000264 -0.000001062 -0.000001640 16 6 0.000000169 -0.000000871 -0.000000086 17 6 -0.000000328 0.000001933 0.000000480 18 6 0.000000265 -0.000001148 -0.000001521 19 6 0.000000113 -0.000000631 -0.000000055 20 6 -0.000000382 0.000002263 0.000000475 21 6 0.000000046 -0.000001980 0.000003670 22 6 0.000000530 -0.000002715 -0.000001818 23 6 -0.000000163 0.000000967 0.000000234 24 6 0.000000085 -0.000000307 -0.000001351 25 6 -0.000000410 0.000000131 0.000005108 26 6 0.000000320 -0.000001114 -0.000001679 27 6 -0.000000128 0.000001334 -0.000000840 28 6 0.000000175 -0.000000307 -0.000001588 29 6 -0.000000220 0.000002100 -0.000000585 30 6 -0.000000137 0.000001274 -0.000000948 31 6 -0.000000384 0.000002074 -0.000000699 32 1 0.000000342 -0.000001431 -0.000002007 33 1 0.000000134 -0.000001422 0.000001576 34 1 0.000000339 -0.000002600 0.000000946 35 1 -0.000000162 0.000002011 -0.000002407 36 1 -0.000000061 0.000001483 -0.000002789 37 1 0.000000153 0.000000669 -0.000004044 38 1 -0.000000349 0.000001555 0.000001824 39 1 -0.000000500 0.000002917 0.000000662 40 1 0.000000268 -0.000001621 -0.000000269 41 1 -0.000000587 0.000003482 0.000000703 42 1 0.000000276 -0.000003169 0.000003222 43 1 0.000000695 -0.000003724 -0.000001875 44 1 -0.000000524 0.000001030 0.000006051 45 1 0.000000498 -0.000002375 -0.000002110 46 1 -0.000000278 0.000001947 -0.000000561 47 1 0.000000244 -0.000000981 -0.000001759 48 1 -0.000000520 0.000003356 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001653 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 0.000000048 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 75 119 DE= -2.77D-11 DEPred=-5.26D-12 R= 5.27D+00 Trust test= 5.27D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00183 0.00263 0.00372 0.00471 0.00594 Eigenvalues --- 0.00682 0.00953 0.01336 0.01516 0.01527 Eigenvalues --- 0.01640 0.01836 0.01947 0.02087 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02238 0.02264 Eigenvalues --- 0.02273 0.02278 0.02284 0.02318 0.02500 Eigenvalues --- 0.02522 0.02694 0.02804 0.03046 0.04125 Eigenvalues --- 0.04892 0.05215 0.05342 0.05640 0.05716 Eigenvalues --- 0.05748 0.05869 0.06926 0.07083 0.07256 Eigenvalues --- 0.07851 0.08503 0.08737 0.09260 0.12358 Eigenvalues --- 0.14426 0.14848 0.15452 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16026 0.16060 0.16095 0.16354 0.17264 Eigenvalues --- 0.17583 0.19375 0.20673 0.21152 0.22042 Eigenvalues --- 0.22498 0.22751 0.23306 0.23922 0.24116 Eigenvalues --- 0.24299 0.24596 0.24917 0.24978 0.25194 Eigenvalues --- 0.25312 0.25855 0.25988 0.27152 0.27990 Eigenvalues --- 0.28380 0.29199 0.29748 0.31166 0.31695 Eigenvalues --- 0.32691 0.33942 0.34182 0.34293 0.34572 Eigenvalues --- 0.34578 0.34682 0.34794 0.35134 0.35300 Eigenvalues --- 0.35472 0.35537 0.35538 0.35592 0.35662 Eigenvalues --- 0.35722 0.35771 0.36003 0.36110 0.36521 Eigenvalues --- 0.37027 0.40424 0.40863 0.42335 0.42582 Eigenvalues --- 0.43066 0.43530 0.44508 0.45936 0.46368 Eigenvalues --- 0.46839 0.47043 0.47362 0.47551 0.47670 Eigenvalues --- 0.48072 0.49862 0.49936 0.50346 0.52665 Eigenvalues --- 0.52921 0.53281 0.55072 0.56572 0.60782 Eigenvalues --- 0.63983 0.67184 1.30315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.39726681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82772639D-03 Skip linear search -- no minimum in search direction. 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 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92858 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 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2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.299510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755244 -1.554305 2.612641 2 9 0 -3.554131 -0.918825 1.742578 3 9 0 -6.940507 -0.985300 -1.485744 4 8 0 -0.784100 0.303377 -1.225262 5 7 0 -2.199530 2.004264 0.782313 6 7 0 1.568165 -1.038727 0.239122 7 7 0 -1.991315 2.741604 -0.327973 8 7 0 -3.824463 3.467232 0.764453 9 7 0 8.693727 0.786643 -1.728579 10 6 0 -1.506143 -0.181057 -0.118986 11 6 0 -0.868117 -1.540031 0.288648 12 6 0 -1.384210 0.833184 1.043716 13 6 0 -2.976516 -0.397986 -0.489640 14 6 0 -0.782399 -2.491824 -0.907147 15 6 0 0.497515 -1.352311 0.898691 16 6 0 -3.934373 -0.761405 0.455020 17 6 0 -3.421626 -0.240855 -1.802851 18 6 0 2.667415 -0.934136 1.067760 19 6 0 -5.270286 -0.964735 0.156627 20 6 0 -4.753901 -0.436056 -2.156062 21 6 0 -3.301478 2.439462 1.411893 22 6 0 2.413745 -1.175943 2.390441 23 6 0 -5.653351 -0.794686 -1.165234 24 6 0 3.972016 -0.574264 0.480998 25 6 0 -2.989453 3.607831 -0.293938 26 6 0 5.156452 -0.667205 1.223923 27 6 0 4.031472 -0.129931 -0.846087 28 6 0 6.373283 -0.316043 0.661460 29 6 0 5.243985 0.222226 -1.419695 30 6 0 6.418325 0.130960 -0.664638 31 6 0 7.678745 0.494167 -1.254074 32 1 0 -1.521174 -1.971795 1.054360 33 1 0 -0.339261 1.142152 1.125909 34 1 0 -1.713685 0.407222 1.991299 35 1 0 -0.121852 -2.072941 -1.666958 36 1 0 -1.771652 -2.649966 -1.342611 37 1 0 -0.383919 -3.456896 -0.587189 38 1 0 -1.023629 1.239293 -1.343917 39 1 0 -2.696325 0.033220 -2.559897 40 1 0 -5.980229 -1.242429 0.925409 41 1 0 -5.096577 -0.315074 -3.176477 42 1 0 -3.669086 1.986714 2.322295 43 1 0 3.092694 -1.145254 3.229633 44 1 0 -3.111426 4.364593 -1.055413 45 1 0 5.134145 -1.027914 2.246498 46 1 0 3.114032 -0.062651 -1.418740 47 1 0 7.288010 -0.391114 1.238466 48 1 0 5.287339 0.568329 -2.446263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442022 0.000000 3 F 8.737569 4.679105 0.000000 4 O 4.533218 4.239684 6.295227 0.000000 5 N 4.974355 3.361770 6.046357 2.987778 0.000000 6 N 2.561299 5.339726 8.681908 3.078769 4.873436 7 N 5.886054 4.486459 6.302758 2.864864 1.348984 8 N 7.043106 4.501922 5.882020 4.817961 2.186550 9 N 9.345894 12.843971 15.736202 9.503478 11.245010 10 C 3.802823 2.864258 5.661021 1.407078 2.463484 11 C 2.834862 3.116806 6.350600 2.386868 3.818166 12 C 3.569158 2.875152 6.370047 2.406053 1.450692 13 C 4.988713 2.363833 4.129211 2.416555 2.827079 14 C 3.953757 4.144619 6.366058 2.813246 5.007728 15 C 1.744949 4.161237 7.819489 2.982452 4.307458 16 C 5.222694 1.351729 3.585183 3.725766 3.281116 17 C 6.218357 3.612100 3.610718 2.754331 3.635540 18 C 2.535283 6.258054 9.941588 4.324621 5.692348 19 C 6.533499 2.337207 2.342529 4.862467 4.316941 20 C 7.371681 4.107542 2.352072 4.143968 4.594999 21 C 5.817987 3.383974 5.776489 4.225475 1.341662 22 C 1.715563 6.008442 10.127349 5.048556 5.829417 23 C 7.477932 3.588525 1.340086 4.991889 4.853447 24 C 3.981458 7.638926 11.095954 5.128569 6.695340 25 C 7.008467 4.995686 6.174794 4.080485 2.086558 26 C 4.699587 8.729637 12.400802 6.498515 7.838510 27 C 4.972455 8.053875 11.023844 4.849873 6.784678 28 C 6.074764 10.004284 13.502422 7.427754 8.882092 29 C 6.290039 9.418536 12.244360 6.031766 7.964322 30 C 6.756564 10.312449 13.430512 7.226269 8.937022 31 C 8.190396 11.711275 14.695749 8.465045 10.198411 32 H 2.790092 2.390670 6.065845 3.303993 4.042675 33 H 3.267904 3.868242 7.411021 2.535632 2.078917 34 H 3.213917 2.281995 6.430289 3.349803 2.061125 35 H 4.399233 4.973677 6.907233 2.506104 5.190306 36 H 4.819720 3.961372 5.432188 3.116291 5.134222 37 H 3.893129 4.681865 7.064350 3.834963 5.915763 38 H 5.159741 4.537329 6.322845 0.973340 2.547308 39 H 6.417843 4.489266 4.494916 2.347517 3.911801 40 H 6.950584 2.580395 2.608046 5.832208 4.985496 41 H 8.324265 5.190448 2.589954 4.773591 5.426253 42 H 5.674312 2.965037 5.834057 4.872569 2.128720 43 H 2.451872 6.814902 11.087177 6.080638 6.626951 44 H 7.964867 5.994935 6.593057 4.683883 3.127290 45 H 4.425598 8.703561 12.638381 6.989355 8.069742 46 H 4.903156 7.429088 10.097006 3.920056 6.111523 47 H 6.776311 10.866675 14.499141 8.468249 9.795883 48 H 7.116036 9.895938 12.363519 6.198662 8.278818 6 7 8 9 10 6 N 0.000000 7 N 5.223256 0.000000 8 N 7.046991 2.253966 0.000000 9 N 7.614293 10.952337 13.042463 0.000000 10 C 3.211730 2.970019 4.411925 10.371335 0.000000 11 C 2.487816 4.469250 5.834299 10.045471 1.555652 12 C 3.587191 2.427380 3.601532 10.452397 1.547717 13 C 4.647125 3.294509 4.151105 11.795461 1.531810 14 C 2.991751 5.402378 6.896285 10.060818 2.546497 15 C 1.296016 4.945617 6.474991 8.868797 2.534196 16 C 5.513751 4.081620 4.241367 12.908659 2.561755 17 C 5.450163 3.621618 4.528050 12.159073 2.551089 18 C 1.380554 6.096138 7.849109 6.862728 4.403870 19 C 6.839349 4.972267 4.701297 14.199120 3.854723 20 C 6.787388 4.590350 4.962753 13.509865 3.842218 21 C 6.098084 2.198852 1.322498 12.509170 3.526179 22 C 2.315601 6.491649 7.944693 7.762490 4.759469 23 C 7.360848 5.159154 5.023194 14.444952 4.320940 24 C 2.460230 6.871006 8.786303 5.387843 5.524927 25 C 6.530432 1.322039 1.355434 12.104297 4.072651 26 C 3.739474 8.069630 9.897551 4.831486 6.813950 27 C 2.841033 6.692392 8.789148 4.832756 5.585379 28 C 4.877478 8.960729 10.877398 3.508941 7.919132 29 C 4.225320 7.738778 9.876098 3.509230 6.886124 30 C 5.070404 8.811972 10.866817 2.596025 7.949357 31 C 6.474456 9.970892 12.051446 1.157966 9.279360 32 H 3.328550 4.934370 5.913730 10.940656 2.140960 33 H 3.030000 2.720533 4.205149 9.479946 2.159226 34 H 3.991420 3.302339 3.914613 11.058738 2.200556 35 H 2.749344 5.335505 7.093279 9.267980 2.809218 36 H 4.031420 5.490608 6.787773 11.021952 2.768261 37 H 3.215737 6.408769 7.849065 10.085339 3.494241 38 H 3.796418 2.055601 4.153746 9.735496 1.936664 39 H 5.212433 3.579646 4.910849 11.445175 2.724059 40 H 7.582264 5.775372 5.182098 15.049444 4.715370 41 H 7.523880 5.205757 5.608479 13.909805 4.717778 42 H 6.397008 3.226252 2.154750 13.064797 3.916300 43 H 3.358377 7.321978 8.671747 7.725780 5.769941 44 H 7.264314 2.101882 2.150719 12.353806 4.910882 45 H 4.092174 8.462230 10.132100 5.635999 7.099725 46 H 2.467982 5.926060 8.085117 5.652460 4.800978 47 H 5.842492 9.918343 11.772790 3.488053 8.900782 48 H 4.860676 7.886005 10.086489 3.488010 7.220055 11 12 13 14 15 11 C 0.000000 12 C 2.543350 0.000000 13 C 2.520981 2.530297 0.000000 14 C 1.530746 3.901759 3.061473 0.000000 15 C 1.507429 2.887613 3.860971 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845100 4.493067 17 C 3.547201 3.661635 1.395470 3.582551 4.888081 18 C 3.670709 4.420368 5.879363 4.269410 2.216285 19 C 4.441564 4.372760 2.449539 4.858471 5.828242 20 C 4.721725 4.817091 2.436700 4.643146 6.143974 21 C 4.797842 2.528162 3.431114 6.003440 5.391964 22 C 3.914168 4.502746 6.160763 4.777129 2.434822 23 C 5.056460 5.074938 2.789130 5.164597 6.511828 24 C 4.939291 5.566571 7.018213 5.311162 3.584966 25 C 5.598210 3.473441 4.010616 6.515589 6.179347 26 C 6.158895 6.712965 8.315885 6.568153 4.720258 27 C 5.223215 5.816232 7.022165 5.362426 4.126416 28 C 7.353570 7.851467 9.420747 7.641880 5.971162 29 C 6.586484 7.097509 8.296162 6.629184 5.512083 30 C 7.536126 8.018176 9.411347 7.667348 6.300800 31 C 8.920023 9.355849 10.719836 8.979279 7.721007 32 H 1.095089 2.808341 2.641748 2.159567 2.117333 33 H 2.859160 1.092764 3.455016 4.187537 2.640865 34 H 2.721359 1.089914 2.897958 4.203897 3.029712 35 H 2.159931 4.169756 3.512928 1.090458 2.735961 36 H 2.170102 4.239930 2.692707 1.092365 3.443322 37 H 2.162386 4.697363 4.010985 1.092027 2.722874 38 H 3.227087 2.448619 2.687795 3.764332 3.749611 39 H 3.732516 3.917603 2.133169 3.573590 4.907356 40 H 5.160205 5.044359 3.426037 5.651255 6.478731 41 H 5.602453 5.736741 3.423540 5.338561 6.998337 42 H 4.941566 2.861129 3.751457 6.230535 5.525967 43 H 4.949067 5.360515 7.157284 5.826023 3.494441 44 H 6.457826 4.456508 4.797964 7.242707 7.037469 45 H 6.334239 6.884716 8.582895 6.862507 4.839437 46 H 4.577699 5.205803 6.170126 4.620041 3.725569 47 H 8.291234 8.760378 10.408982 8.610931 6.866598 48 H 7.057943 7.533901 8.547131 6.969586 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632412 6.767382 0.000000 19 C 1.383852 2.789462 7.989881 0.000000 20 C 2.755944 1.392055 8.106605 2.427897 0.000000 21 C 3.400251 4.187256 6.864931 4.128009 4.807123 22 C 6.649534 7.246354 1.368321 8.004928 8.520169 23 C 2.362461 2.386186 8.616314 1.386713 1.385412 24 C 7.908647 7.745520 1.475054 9.256232 9.116733 25 C 4.532553 4.156438 7.381317 5.129676 4.788925 26 C 9.123770 9.106402 2.508176 10.485443 10.473434 27 C 8.096069 7.515076 2.483990 9.392818 8.887774 28 C 10.319338 10.100431 3.778965 11.672547 11.478983 29 C 9.419360 8.686430 3.763419 10.697830 10.046557 30 C 10.451235 9.912538 4.266727 11.768545 11.285588 31 C 11.805167 11.138207 5.704770 13.107093 12.499983 32 H 2.765463 3.843375 4.315228 3.984462 4.807892 33 H 4.122918 4.471165 3.654374 5.449173 5.722859 34 H 2.942329 4.211014 4.673992 4.230568 5.211011 35 H 4.556121 3.776707 4.068853 5.573146 4.937053 36 H 3.387552 2.956020 5.334724 4.162710 3.802224 37 H 4.577947 4.587856 4.291132 5.535405 5.539276 38 H 3.963760 2.855144 4.915667 5.014326 4.169089 39 H 3.354686 1.083650 6.547166 3.873072 2.148703 40 H 2.153642 3.872079 8.654308 1.082662 3.413147 41 H 3.838971 2.167444 8.869969 3.400266 1.083194 42 H 3.333054 4.694692 7.089179 3.995624 5.205989 43 H 7.564753 8.281317 2.213398 8.911531 9.543465 44 H 5.406894 4.676006 8.122770 5.876347 5.191857 45 H 9.247618 9.498311 2.735503 10.612433 10.840032 46 H 7.326612 6.549360 2.672384 8.578596 7.911222 47 H 11.255789 11.134114 4.655525 12.617853 12.511293 48 H 9.758361 8.770110 4.633547 10.981292 10.095519 21 22 23 24 25 21 C 0.000000 22 C 6.833191 0.000000 23 C 4.757374 8.824185 0.000000 24 C 7.927978 2.536966 9.767619 0.000000 25 C 2.091005 7.699671 5.218972 8.157971 0.000000 26 C 9.012397 3.023577 11.071412 1.401236 9.323926 27 C 8.091503 3.766469 9.712855 1.400757 7.973024 28 C 10.087466 4.405308 12.173982 2.421843 10.196587 29 C 9.271406 4.947956 10.947639 2.421763 8.973247 30 C 10.203712 5.203668 12.117458 2.791818 10.036550 31 C 11.465464 6.617551 13.394545 4.229877 11.154695 32 H 4.770378 4.231085 4.836019 5.697103 5.925030 33 H 3.246465 3.814662 6.102478 4.684987 3.888323 34 H 2.643256 4.438626 5.189341 5.964187 4.134464 35 H 6.320691 4.867889 5.699399 4.859990 6.509953 36 H 5.985812 5.798791 4.305940 6.373682 6.460865 37 H 6.875720 4.679311 5.931982 5.331488 7.535594 38 H 3.771404 5.620884 5.059973 5.619233 3.252213 39 H 4.683089 7.216699 3.372613 7.354105 4.242445 40 H 4.579158 8.521123 2.162894 9.984544 5.827226 41 H 5.644730 9.388110 2.141290 9.781804 5.304543 42 H 1.081180 6.856229 4.882249 8.266525 3.151920 43 H 7.552471 1.079887 9.794441 2.941808 8.485274 44 H 3.135258 8.549793 5.752531 8.770862 1.080467 45 H 9.158548 2.728224 11.316554 2.161789 9.692100 46 H 7.445255 4.029848 8.801542 2.146367 7.210419 47 H 10.962641 5.069660 13.168883 3.406335 11.134005 48 H 9.599703 5.890138 11.099439 3.406530 9.076142 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438059 32 H 6.805982 6.151101 8.075787 7.530077 8.391197 33 H 5.786730 4.960874 6.884787 6.204756 7.063536 34 H 6.995859 6.430095 8.227431 7.751018 8.559200 35 H 6.180111 4.658241 7.120041 5.841330 6.973932 36 H 7.649645 6.346130 8.706518 7.581200 8.675766 37 H 6.462060 5.534565 7.555386 6.775125 7.690854 38 H 6.958587 5.260861 7.820161 6.350052 7.554635 39 H 8.744941 6.944567 9.631039 8.023983 9.310124 40 H 11.155521 10.227903 12.391009 11.559745 12.575316 41 H 11.162979 9.422646 12.094934 10.502485 11.794119 42 H 9.281155 8.591707 10.436007 9.826431 10.682765 43 H 2.917277 4.303914 4.247984 5.302293 5.277679 44 H 9.943448 8.441892 10.715209 9.332995 10.435157 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800426 0.000000 33 H 8.388839 3.331472 0.000000 34 H 9.937693 2.564105 1.782713 0.000000 35 H 8.222519 3.061684 4.264293 4.697658 0.000000 36 H 9.960091 2.503623 4.746103 4.523795 1.777639 37 H 9.003455 2.488686 4.907947 4.832006 1.774800 38 H 8.734678 4.038610 2.564729 3.506021 3.447963 39 H 10.467078 4.296967 4.513385 4.671065 3.444004 40 H 13.940354 4.520152 6.127556 4.696900 6.459930 41 H 12.944472 5.781714 6.577695 6.218647 5.487862 42 H 11.991305 4.678780 3.637631 2.535340 6.706550 43 H 6.619909 5.167471 4.629924 5.200474 5.930474 44 H 11.465053 6.865119 4.777780 5.186224 7.124140 45 H 4.587563 6.826813 5.993587 7.001251 6.635716 46 H 4.601497 5.589829 4.455560 5.929249 3.817567 47 H 2.673791 8.951769 7.780671 9.068330 8.134868 48 H 2.673132 8.066129 6.689418 8.290491 6.069841 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960540 4.799589 0.000000 39 H 3.088089 4.628143 2.393978 0.000000 40 H 4.983693 6.205682 5.989712 4.955669 0.000000 41 H 4.457568 6.227728 4.728978 2.502536 4.297242 42 H 6.207302 6.992160 4.582378 5.347729 4.209517 43 H 6.843350 5.656736 6.599056 8.271651 9.361454 44 H 7.147133 8.296639 3.769566 4.603973 6.602452 45 H 7.950019 6.661739 7.479939 9.248984 11.194668 46 H 5.529005 4.944495 4.338306 5.922134 9.465330 47 H 9.687200 8.461119 8.854958 10.690864 13.299207 48 H 7.836123 7.198734 6.441559 8.002384 11.899794 41 42 43 44 45 41 H 0.000000 42 H 6.129637 0.000000 43 H 10.430321 7.506940 0.000000 44 H 5.508086 4.168238 9.338690 0.000000 45 H 11.601055 9.305407 2.268886 10.390918 0.000000 46 H 8.400443 8.012860 4.772825 7.647798 4.294946 47 H 13.148213 11.264400 4.704694 11.663057 2.461865 48 H 10.446977 10.245414 6.322075 9.321230 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893972 0.0617840 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9861866585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000001 -0.000001 -0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000574 -0.000003148 -0.000002157 2 9 0.000000334 -0.000002435 -0.000000403 3 9 -0.000000167 0.000001273 0.000000279 4 8 -0.000000470 0.000001562 0.000000617 5 7 -0.000000217 -0.000000938 0.000002699 6 7 0.000000335 -0.000000158 -0.000001556 7 7 0.000000058 -0.000000195 0.000003504 8 7 -0.000000134 -0.000001080 0.000005041 9 7 -0.000000221 0.000002781 -0.000000695 10 6 0.000000159 -0.000000079 0.000000321 11 6 0.000000038 -0.000000444 -0.000001582 12 6 0.000000003 -0.000001180 0.000001384 13 6 -0.000000043 0.000000437 -0.000000144 14 6 0.000000015 0.000000883 -0.000002937 15 6 0.000000115 -0.000001188 -0.000001235 16 6 -0.000000051 -0.000000963 0.000000117 17 6 -0.000000256 0.000001925 0.000000549 18 6 -0.000000001 -0.000000969 -0.000001674 19 6 0.000000283 -0.000000585 0.000000086 20 6 -0.000000477 0.000002205 0.000000587 21 6 0.000000253 -0.000002196 0.000003979 22 6 0.000000763 -0.000002896 -0.000001613 23 6 -0.000000198 0.000000991 -0.000000042 24 6 0.000000189 -0.000000350 -0.000001384 25 6 -0.000000565 0.000000080 0.000005556 26 6 0.000000375 -0.000001105 -0.000001621 27 6 -0.000000235 0.000001278 -0.000000909 28 6 0.000000135 -0.000000436 -0.000001353 29 6 -0.000000166 0.000002133 -0.000000512 30 6 0.000000088 0.000001356 -0.000001265 31 6 -0.000000693 0.000002071 -0.000000481 32 1 0.000000447 -0.000001401 -0.000002070 33 1 0.000000102 -0.000001414 0.000001552 34 1 0.000000391 -0.000002546 0.000000868 35 1 -0.000000176 0.000002020 -0.000002325 36 1 -0.000000050 0.000001514 -0.000002785 37 1 0.000000124 0.000000696 -0.000004005 38 1 -0.000000331 0.000001536 0.000001837 39 1 -0.000000426 0.000002892 0.000000712 40 1 0.000000240 -0.000001601 -0.000000285 41 1 -0.000000603 0.000003463 0.000000687 42 1 0.000000273 -0.000003048 0.000003247 43 1 0.000000694 -0.000003764 -0.000001893 44 1 -0.000000465 0.000000974 0.000005978 45 1 0.000000495 -0.000002347 -0.000002185 46 1 -0.000000248 0.000001994 -0.000000502 47 1 0.000000250 -0.000001004 -0.000001794 48 1 -0.000000541 0.000003407 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005978 RMS 0.000001659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000102 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 75 120 DE= 5.37D-11 DEPred=-3.30D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00253 0.00389 0.00466 0.00593 Eigenvalues --- 0.00682 0.00953 0.01334 0.01518 0.01530 Eigenvalues --- 0.01639 0.01837 0.01947 0.02087 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02213 0.02238 0.02264 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02523 0.02706 0.02803 0.03042 0.04129 Eigenvalues --- 0.04903 0.05215 0.05344 0.05640 0.05717 Eigenvalues --- 0.05749 0.05866 0.06925 0.07105 0.07292 Eigenvalues --- 0.07858 0.08505 0.08759 0.09268 0.12384 Eigenvalues --- 0.14545 0.14870 0.15458 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16352 0.17267 Eigenvalues --- 0.17589 0.19491 0.20752 0.21122 0.22041 Eigenvalues --- 0.22500 0.22751 0.23306 0.23917 0.24109 Eigenvalues --- 0.24298 0.24596 0.24920 0.24981 0.25199 Eigenvalues --- 0.25316 0.25863 0.25993 0.27152 0.27988 Eigenvalues --- 0.28401 0.29221 0.29764 0.31170 0.31739 Eigenvalues --- 0.32686 0.33949 0.34186 0.34304 0.34573 Eigenvalues --- 0.34579 0.34683 0.34799 0.35187 0.35307 Eigenvalues --- 0.35472 0.35537 0.35545 0.35598 0.35662 Eigenvalues --- 0.35720 0.35771 0.36003 0.36110 0.36545 Eigenvalues --- 0.37051 0.40511 0.41046 0.42347 0.42606 Eigenvalues --- 0.43084 0.43528 0.44508 0.45936 0.46383 Eigenvalues --- 0.46839 0.47036 0.47361 0.47566 0.47666 Eigenvalues --- 0.48101 0.49845 0.50056 0.50380 0.52662 Eigenvalues --- 0.52925 0.53293 0.55073 0.56576 0.60817 Eigenvalues --- 0.63984 0.67313 1.30336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.77904436D-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: 0.36636 0.63364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 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D116 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000029 0.000004 NO Predicted change in Energy=-4.856448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755241 -1.554346 2.612630 2 9 0 -3.554122 -0.918802 1.742587 3 9 0 -6.940521 -0.985294 -1.485710 4 8 0 -0.784107 0.303355 -1.225287 5 7 0 -2.199509 2.004265 0.782289 6 7 0 1.568159 -1.038730 0.239119 7 7 0 -1.991310 2.741588 -0.328011 8 7 0 -3.824420 3.467257 0.764453 9 7 0 8.693717 0.786697 -1.728549 10 6 0 -1.506142 -0.181067 -0.119000 11 6 0 -0.868122 -1.540041 0.288640 12 6 0 -1.384192 0.833183 1.043693 13 6 0 -2.976520 -0.397991 -0.489641 14 6 0 -0.782407 -2.491840 -0.907151 15 6 0 0.497510 -1.352327 0.898685 16 6 0 -3.934372 -0.761393 0.455030 17 6 0 -3.421638 -0.240872 -1.802851 18 6 0 2.667409 -0.934149 1.067758 19 6 0 -5.270288 -0.964719 0.156648 20 6 0 -4.753916 -0.436070 -2.156050 21 6 0 -3.301434 2.439488 1.411892 22 6 0 2.413741 -1.175979 2.390436 23 6 0 -5.653362 -0.794684 -1.165213 24 6 0 3.972010 -0.574264 0.481002 25 6 0 -2.989435 3.607830 -0.293961 26 6 0 5.156446 -0.667223 1.223923 27 6 0 4.031463 -0.129899 -0.846072 28 6 0 6.373276 -0.316049 0.661467 29 6 0 5.243976 0.222272 -1.419673 30 6 0 6.418317 0.130987 -0.664620 31 6 0 7.678736 0.494210 -1.254049 32 1 0 -1.521181 -1.971799 1.054353 33 1 0 -0.339241 1.142144 1.125871 34 1 0 -1.713659 0.407229 1.991283 35 1 0 -0.121849 -2.072967 -1.666959 36 1 0 -1.771659 -2.649972 -1.342622 37 1 0 -0.383941 -3.456916 -0.587186 38 1 0 -1.023635 1.239270 -1.343948 39 1 0 -2.696340 0.033190 -2.559904 40 1 0 -5.980227 -1.242400 0.925438 41 1 0 -5.096599 -0.315098 -3.176464 42 1 0 -3.669025 1.986757 2.322311 43 1 0 3.092690 -1.145301 3.229628 44 1 0 -3.111416 4.364583 -1.055444 45 1 0 5.134141 -1.027957 2.246490 46 1 0 3.114022 -0.062605 -1.418722 47 1 0 7.288005 -0.391134 1.238470 48 1 0 5.287328 0.568401 -2.446232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442015 0.000000 3 F 8.737560 4.679105 0.000000 4 O 4.533239 4.239684 6.295226 0.000000 5 N 4.974375 3.361765 6.046361 2.987778 0.000000 6 N 2.561299 5.339715 8.681909 3.078772 4.873415 7 N 5.886082 4.486447 6.302746 2.864860 1.348984 8 N 7.043120 4.501923 5.882051 4.817971 2.186549 9 N 9.345894 12.843950 15.736211 9.503475 11.244961 10 C 3.802835 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116808 6.350598 2.386869 3.818165 12 C 3.569178 2.875152 6.370049 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827081 14 C 3.953747 4.144630 6.366065 2.813242 5.007729 15 C 1.744949 4.161230 7.819486 2.982462 4.307455 16 C 5.222689 1.351728 3.585183 3.725765 3.281115 17 C 6.218360 3.612100 3.610718 2.754330 3.635545 18 C 2.535283 6.258040 9.941586 4.324631 5.692333 19 C 6.533491 2.337207 2.342529 4.862466 4.316941 20 C 7.371680 4.107543 2.352072 4.143966 4.595005 21 C 5.817997 3.383980 5.776521 4.225484 1.341662 22 C 1.715563 6.008430 10.127344 5.048575 5.829422 23 C 7.477925 3.588525 1.340086 4.991888 4.853450 24 C 3.981457 7.638911 11.095956 5.128575 6.695314 25 C 7.008490 4.995677 6.174798 4.080489 2.086557 26 C 4.699586 8.729622 12.400803 6.498525 7.838493 27 C 4.972454 8.053857 11.023851 4.849869 6.784632 28 C 6.074763 10.004267 13.502424 7.427761 8.882066 29 C 6.290039 9.418517 12.244368 6.031761 7.964270 30 C 6.756564 10.312431 13.430519 7.226269 8.936981 31 C 8.190395 11.711256 14.695757 8.465043 10.198365 32 H 2.790088 2.390672 6.065835 3.303992 4.042677 33 H 3.267936 3.868242 7.411023 2.535630 2.078917 34 H 3.213926 2.281997 6.430294 3.349803 2.061125 35 H 4.399220 4.973690 6.907255 2.506106 5.190309 36 H 4.819713 3.961393 5.432197 3.116275 5.134221 37 H 3.893113 4.681870 7.064347 3.834963 5.915762 38 H 5.159768 4.537326 6.322841 0.973340 2.547308 39 H 6.417849 4.489266 4.494917 2.347515 3.911807 40 H 6.950572 2.580395 2.608046 5.832208 4.985495 41 H 8.324264 5.190448 2.589954 4.773590 5.426261 42 H 5.674313 2.965055 5.834107 4.872581 2.128720 43 H 2.451872 6.814888 11.087171 6.080660 6.626961 44 H 7.964893 5.994924 6.593054 4.683886 3.127289 45 H 4.425597 8.703547 12.638378 6.989369 8.069738 46 H 4.903156 7.429070 10.097014 3.920045 6.111466 47 H 6.776311 10.866659 14.499143 8.468258 9.795864 48 H 7.116035 9.895918 12.363530 6.198651 8.278755 6 7 8 9 10 6 N 0.000000 7 N 5.223243 0.000000 8 N 7.046971 2.253966 0.000000 9 N 7.614294 10.952302 13.042401 0.000000 10 C 3.211723 2.970014 4.411934 10.371323 0.000000 11 C 2.487817 4.469245 5.834306 10.045473 1.555652 12 C 3.587168 2.427380 3.601532 10.452356 1.547717 13 C 4.647123 3.294498 4.151123 11.795458 1.531810 14 C 2.991760 5.402371 6.896299 10.060836 2.546498 15 C 1.296017 4.945619 6.474989 8.868798 2.534197 16 C 5.513746 4.081607 4.241380 12.908650 2.561756 17 C 5.450165 3.621609 4.528079 12.159081 2.551089 18 C 1.380554 6.096136 7.849089 6.862728 4.403868 19 C 6.839345 4.972253 4.701316 14.199115 3.854723 20 C 6.787391 4.590341 4.962788 13.509877 3.842218 21 C 6.098060 2.198853 1.322498 12.509106 3.526189 22 C 2.315601 6.491668 7.944691 7.762488 4.759475 23 C 7.360848 5.159142 5.023223 14.444957 4.320940 24 C 2.460230 6.870994 8.786270 5.387843 5.524921 25 C 6.530418 1.322040 1.355434 12.104251 4.072653 26 C 3.739473 8.069629 9.897525 4.831486 6.813947 27 C 2.841035 6.692356 8.789097 4.832755 5.585367 28 C 4.877478 8.960721 10.877362 3.508941 7.919128 29 C 4.225322 7.738736 9.876038 3.509230 6.886111 30 C 5.070406 8.811945 10.866766 2.596025 7.949348 31 C 6.474457 9.970859 12.051388 1.157967 9.279349 32 H 3.328551 4.934366 5.913736 10.940658 2.140960 33 H 3.029970 2.720538 4.205145 9.479894 2.159225 34 H 3.991392 3.302339 3.914612 11.058690 2.200556 35 H 2.749347 5.335504 7.093298 9.267992 2.809223 36 H 4.031425 5.490592 6.787789 11.021966 2.768257 37 H 3.215758 6.408764 7.849075 10.085378 3.494241 38 H 3.796418 2.055597 4.153754 9.735486 1.936664 39 H 5.212437 3.579641 4.910879 11.445188 2.724058 40 H 7.582260 5.775357 5.182112 15.049436 4.715371 41 H 7.523885 5.205750 5.608518 13.909825 4.717778 42 H 6.396981 3.226252 2.154750 13.064723 3.916314 43 H 3.358377 7.322005 8.671747 7.725777 5.769950 44 H 7.264304 2.101882 2.150719 12.353765 4.910882 45 H 4.092173 8.462244 10.132087 5.635999 7.099727 46 H 2.467985 5.926007 8.085057 5.652460 4.800961 47 H 5.842492 9.918341 11.772759 3.488053 8.900779 48 H 4.860678 7.885948 10.086417 3.488009 7.220038 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530298 0.000000 14 C 1.530746 3.901758 3.061479 0.000000 15 C 1.507429 2.887608 3.860970 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845110 4.493063 17 C 3.547199 3.661637 1.395470 3.582552 4.888082 18 C 3.670709 4.420352 5.879362 4.269414 2.216285 19 C 4.441563 4.372762 2.449539 4.858482 5.828238 20 C 4.721722 4.817094 2.436700 4.643149 6.143974 21 C 4.797849 2.528162 3.431134 6.003454 5.391958 22 C 3.914168 4.502749 6.160765 4.777126 2.434823 23 C 5.056458 5.074941 2.789130 5.164604 6.511825 24 C 4.939292 5.566545 7.018211 5.311172 3.584967 25 C 5.598211 3.473441 4.010618 6.515593 6.179348 26 C 6.158895 6.712947 8.315884 6.568157 4.720258 27 C 5.223218 5.816189 7.022161 5.362447 4.126418 28 C 7.353571 7.851442 9.420746 7.641887 5.971162 29 C 6.586488 7.097464 8.296158 6.629206 5.512085 30 C 7.536129 8.018139 9.411344 7.667364 6.300801 31 C 8.920025 9.355810 10.719833 8.979297 7.721007 32 H 1.095088 2.808345 2.641742 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187532 2.640862 34 H 2.721358 1.089914 2.897961 4.203897 3.029699 35 H 2.159931 4.169754 3.512943 1.090458 2.735956 36 H 2.170102 4.239929 2.692710 1.092365 3.443322 37 H 2.162385 4.697362 4.010985 1.092027 2.722878 38 H 3.227088 2.448619 2.687791 3.764328 3.749621 39 H 3.732511 3.917605 2.133169 3.573585 4.907359 40 H 5.160206 5.044360 3.426037 5.651267 6.478726 41 H 5.602450 5.736744 3.423540 5.338561 6.998338 42 H 4.941576 2.861129 3.751487 6.230555 5.525957 43 H 4.949067 5.360521 7.157287 5.826018 3.494441 44 H 6.457826 4.456508 4.797961 7.242707 7.037472 45 H 6.334237 6.884710 8.582895 6.862503 4.839436 46 H 4.577704 5.205752 6.170120 4.620070 3.725572 47 H 8.291234 8.760359 10.408981 8.610935 6.866597 48 H 7.057947 7.533848 8.547125 6.969615 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632405 6.767387 0.000000 19 C 1.383851 2.789462 7.989874 0.000000 20 C 2.755944 1.392055 8.106608 2.427897 0.000000 21 C 3.400270 4.187284 6.864906 4.128033 4.807157 22 C 6.649528 7.246360 1.368322 8.004920 8.520171 23 C 2.362461 2.386186 8.616312 1.386713 1.385411 24 C 7.908639 7.745525 1.475054 9.256227 9.116739 25 C 4.532549 4.156447 7.381310 5.129673 4.788935 26 C 9.123763 9.106408 2.508176 10.485436 10.473440 27 C 8.096060 7.515082 2.483991 9.392814 8.887783 28 C 10.319330 10.100439 3.778965 11.672541 11.478991 29 C 9.419352 8.686437 3.763419 10.697826 10.046568 30 C 10.451227 9.912546 4.266728 11.768541 11.285598 31 C 11.805159 11.138215 5.704769 13.107088 12.499995 32 H 2.765459 3.843366 4.315227 3.984456 4.807882 33 H 4.122918 4.471166 3.654355 5.449174 5.722861 34 H 2.942332 4.211018 4.673965 4.230572 5.211016 35 H 4.556139 3.776724 4.068851 5.573166 4.937073 36 H 3.387568 2.956012 5.334726 4.162727 3.802221 37 H 4.577949 4.587851 4.291146 5.535406 5.539271 38 H 3.963756 2.855141 4.915677 5.014321 4.169085 39 H 3.354686 1.083650 6.547174 3.873072 2.148703 40 H 2.153642 3.872079 8.654299 1.082662 3.413147 41 H 3.838971 2.167445 8.869975 3.400266 1.083194 42 H 3.333087 4.694730 7.089146 3.995667 5.206035 43 H 7.564747 8.281323 2.213398 8.911522 9.543468 44 H 5.406886 4.676010 8.122768 5.876339 5.191860 45 H 9.247611 9.498316 2.735503 10.612426 10.840035 46 H 7.326603 6.549366 2.672384 8.578593 7.911232 47 H 11.255782 11.134121 4.655525 12.617847 12.511301 48 H 9.758352 8.770117 4.633547 10.981289 10.095532 21 22 23 24 25 21 C 0.000000 22 C 6.833182 0.000000 23 C 4.757405 8.824181 0.000000 24 C 7.927940 2.536966 9.767620 0.000000 25 C 2.091005 7.699684 5.218976 8.157953 0.000000 26 C 9.012365 3.023577 11.071413 1.401236 9.323918 27 C 8.091448 3.766469 9.712859 1.400757 7.972983 28 C 10.087425 4.405307 12.173984 2.421843 10.196570 29 C 9.271345 4.947956 10.947645 2.421763 8.973198 30 C 10.203658 5.203667 12.117462 2.791818 10.036514 31 C 11.465403 6.617550 13.394550 4.229877 11.154652 32 H 4.770387 4.231083 4.836010 5.697103 5.925030 33 H 3.246459 3.814673 6.102480 4.684954 3.888324 34 H 2.643255 4.438615 5.189346 5.964152 4.134463 35 H 6.320707 4.867880 5.699420 4.859993 6.509964 36 H 5.985830 5.798789 4.305948 6.373688 6.460863 37 H 6.875729 4.679309 5.931980 5.331512 7.535596 38 H 3.771411 5.620908 5.059969 5.619237 3.252217 39 H 4.683116 7.216709 3.372613 7.354115 4.242458 40 H 4.579178 8.521112 2.162894 9.984536 5.827221 41 H 5.644765 9.388115 2.141289 9.781814 5.304557 42 H 1.081180 6.856208 4.882297 8.266478 3.151920 43 H 7.552463 1.079887 9.794437 2.941807 8.485293 44 H 3.135258 8.549811 5.752527 8.770849 1.080467 45 H 9.158529 2.728224 11.316552 2.161789 9.692105 46 H 7.445194 4.029848 8.801547 2.146367 7.210365 47 H 10.962605 5.069660 13.168884 3.406335 11.133994 48 H 9.599631 5.890137 11.099446 3.406530 9.076079 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151104 8.075787 7.530080 8.391199 33 H 5.786709 4.960817 6.884757 6.204697 7.063490 34 H 6.995830 6.430048 8.227397 7.750969 8.559157 35 H 6.180107 4.658259 7.120041 5.841349 6.973942 36 H 7.649647 6.346145 8.706523 7.581217 8.675778 37 H 6.462074 5.534606 7.555407 6.775169 7.690889 38 H 6.958598 5.260849 7.820167 6.350037 7.554630 39 H 8.744952 6.944577 9.631051 8.023995 9.310136 40 H 11.155511 10.227896 12.390999 11.559738 12.575308 41 H 11.162989 9.422661 12.094947 10.502503 11.794136 42 H 9.281110 8.591647 10.435954 9.826364 10.682701 43 H 2.917276 4.303913 4.247983 5.302291 5.277677 44 H 9.943447 8.441856 10.715199 9.332951 10.435127 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800428 0.000000 33 H 8.388789 3.331478 0.000000 34 H 9.937647 2.564110 1.782712 0.000000 35 H 8.222531 3.061683 4.264282 4.697655 0.000000 36 H 9.960105 2.503627 4.746096 4.523800 1.777639 37 H 9.003492 2.488682 4.907945 4.832004 1.774800 38 H 8.734670 4.038610 2.564729 3.506022 3.447966 39 H 10.467091 4.296957 4.513385 4.671067 3.444017 40 H 13.940346 4.520148 6.127557 4.696904 6.459950 41 H 12.944490 5.781702 6.577697 6.218653 5.487881 42 H 11.991235 4.678794 3.637623 2.535339 6.706570 43 H 6.619907 5.167469 4.629941 5.200466 5.930463 44 H 11.465017 6.865117 4.777782 5.186223 7.124150 45 H 4.587562 6.826811 5.993582 7.001233 6.635704 46 H 4.601496 5.589833 4.455491 5.929197 3.817596 47 H 2.673790 8.951769 7.780649 9.068300 8.134864 48 H 2.673132 8.066134 6.689348 8.290436 6.069867 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960523 4.799589 0.000000 39 H 3.088069 4.628136 2.393976 0.000000 40 H 4.983714 6.205685 5.989708 4.955669 0.000000 41 H 4.457559 6.227722 4.728975 2.502537 4.297242 42 H 6.207333 6.992175 4.582387 5.347762 4.209556 43 H 6.843347 5.656731 6.599084 8.271662 9.361440 44 H 7.147125 8.296639 3.769568 4.603982 6.602441 45 H 7.950014 6.661741 7.479958 9.248994 11.194657 46 H 5.529027 4.944547 4.338281 5.922143 9.465325 47 H 9.687202 8.461134 8.854968 10.690876 13.299196 48 H 7.836146 7.198786 6.441533 8.002395 11.899788 41 42 43 44 45 41 H 0.000000 42 H 6.129684 0.000000 43 H 10.430326 7.506917 0.000000 44 H 5.508093 4.168238 9.338715 0.000000 45 H 11.601062 9.305373 2.268887 10.390932 0.000000 46 H 8.400459 8.012798 4.772823 7.647748 4.294946 47 H 13.148225 11.264350 4.704693 11.663054 2.461865 48 H 10.446997 10.245340 6.322072 9.321169 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617842 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9861418405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3402 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000683 -0.000003128 -0.000001937 2 9 0.000000417 -0.000002416 -0.000000309 3 9 -0.000000209 0.000001270 0.000000226 4 8 -0.000000290 0.000001413 0.000000644 5 7 -0.000000059 -0.000001157 0.000003036 6 7 0.000000061 -0.000000231 -0.000001566 7 7 -0.000000217 0.000000265 0.000003898 8 7 -0.000000178 -0.000001245 0.000005068 9 7 -0.000000393 0.000002739 -0.000000593 10 6 -0.000000008 -0.000000016 0.000000232 11 6 0.000000100 -0.000000385 -0.000001617 12 6 0.000000127 -0.000001473 0.000001417 13 6 -0.000000066 0.000000348 0.000000202 14 6 0.000000019 0.000001071 -0.000002796 15 6 0.000000224 -0.000001088 -0.000001630 16 6 0.000000118 -0.000000850 -0.000000208 17 6 -0.000000256 0.000001924 0.000000554 18 6 0.000000280 -0.000001117 -0.000001505 19 6 0.000000123 -0.000000619 -0.000000066 20 6 -0.000000386 0.000002251 0.000000474 21 6 0.000000150 -0.000002052 0.000003732 22 6 0.000000505 -0.000002792 -0.000001692 23 6 -0.000000196 0.000000940 0.000000320 24 6 0.000000156 -0.000000290 -0.000001376 25 6 -0.000000373 0.000000117 0.000005055 26 6 0.000000342 -0.000001141 -0.000001660 27 6 -0.000000164 0.000001333 -0.000000840 28 6 0.000000179 -0.000000307 -0.000001580 29 6 -0.000000210 0.000002117 -0.000000599 30 6 -0.000000081 0.000001290 -0.000000951 31 6 -0.000000380 0.000002082 -0.000000695 32 1 0.000000377 -0.000001433 -0.000002027 33 1 0.000000105 -0.000001420 0.000001571 34 1 0.000000373 -0.000002540 0.000000872 35 1 -0.000000177 0.000001987 -0.000002390 36 1 -0.000000036 0.000001480 -0.000002789 37 1 0.000000156 0.000000645 -0.000004042 38 1 -0.000000326 0.000001532 0.000001807 39 1 -0.000000512 0.000002904 0.000000659 40 1 0.000000271 -0.000001610 -0.000000289 41 1 -0.000000601 0.000003481 0.000000664 42 1 0.000000291 -0.000003139 0.000003212 43 1 0.000000693 -0.000003737 -0.000001885 44 1 -0.000000531 0.000001038 0.000006032 45 1 0.000000490 -0.000002374 -0.000002116 46 1 -0.000000298 0.000001947 -0.000000561 47 1 0.000000232 -0.000000982 -0.000001765 48 1 -0.000000528 0.000003365 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006032 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 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 75 121 DE= -5.09D-11 DEPred=-4.86D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00262 0.00380 0.00474 0.00594 Eigenvalues --- 0.00682 0.00954 0.01335 0.01517 0.01528 Eigenvalues --- 0.01640 0.01837 0.01947 0.02087 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02238 0.02264 Eigenvalues --- 0.02273 0.02279 0.02284 0.02318 0.02500 Eigenvalues --- 0.02522 0.02700 0.02804 0.03045 0.04126 Eigenvalues --- 0.04897 0.05216 0.05342 0.05639 0.05716 Eigenvalues --- 0.05748 0.05867 0.06932 0.07096 0.07261 Eigenvalues --- 0.07857 0.08504 0.08752 0.09260 0.12369 Eigenvalues --- 0.14490 0.14856 0.15457 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16060 0.16096 0.16352 0.17269 Eigenvalues --- 0.17593 0.19419 0.20710 0.21157 0.22042 Eigenvalues --- 0.22503 0.22751 0.23307 0.23923 0.24112 Eigenvalues --- 0.24299 0.24599 0.24918 0.24978 0.25197 Eigenvalues --- 0.25313 0.25857 0.25990 0.27152 0.27992 Eigenvalues --- 0.28384 0.29205 0.29753 0.31167 0.31706 Eigenvalues --- 0.32686 0.33942 0.34181 0.34302 0.34572 Eigenvalues --- 0.34579 0.34682 0.34795 0.35163 0.35309 Eigenvalues --- 0.35472 0.35537 0.35540 0.35596 0.35662 Eigenvalues --- 0.35721 0.35771 0.36003 0.36110 0.36532 Eigenvalues --- 0.37041 0.40493 0.40933 0.42354 0.42592 Eigenvalues --- 0.43058 0.43528 0.44522 0.45933 0.46364 Eigenvalues --- 0.46839 0.47021 0.47361 0.47563 0.47668 Eigenvalues --- 0.48093 0.49850 0.49979 0.50355 0.52664 Eigenvalues --- 0.52923 0.53286 0.55072 0.56575 0.60806 Eigenvalues --- 0.63986 0.67231 1.30325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-7.65266481D-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= 1.88784942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 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0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02887 -0.00000 0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02039 -0.00000 0.00000 -0.00001 -0.00001 -1.02039 D11 1.05646 -0.00000 0.00000 -0.00001 -0.00001 1.05645 D12 3.12622 -0.00000 0.00000 -0.00001 -0.00001 3.12621 D13 1.96552 -0.00000 0.00000 -0.00001 -0.00001 1.96550 D14 -2.24083 -0.00000 0.00000 -0.00001 -0.00001 -2.24084 D15 -0.17107 -0.00000 0.00000 -0.00001 -0.00001 -0.17108 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00000 0.00000 -3.01892 D19 0.12949 0.00000 0.00000 0.00000 0.00000 0.12949 D20 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13477 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92498 0.00000 0.00000 -0.00000 -0.00000 -0.92499 D31 1.22746 -0.00000 0.00000 -0.00000 -0.00000 1.22745 D32 -3.00606 0.00000 0.00000 -0.00000 -0.00000 -3.00606 D33 -2.99103 -0.00000 0.00000 -0.00000 -0.00000 -2.99104 D34 -0.83859 -0.00000 0.00000 -0.00000 -0.00000 -0.83860 D35 1.21108 -0.00000 0.00000 -0.00000 -0.00000 1.21107 D36 1.16895 0.00000 0.00000 -0.00000 -0.00000 1.16894 D37 -2.96180 -0.00000 0.00000 -0.00000 -0.00000 -2.96180 D38 -0.91213 0.00000 0.00000 -0.00000 -0.00000 -0.91213 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94436 0.00000 0.00000 0.00000 0.00000 -2.94436 D43 1.25839 0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 -0.00000 -0.00000 -0.85262 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91229 -0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25989 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0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00723 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95582 0.00000 0.00000 -0.00000 -0.00000 -2.95582 D90 0.18588 -0.00000 0.00000 -0.00000 -0.00000 0.18588 D91 0.19421 -0.00000 0.00000 -0.00000 -0.00000 0.19421 D92 -2.94727 -0.00000 0.00000 -0.00000 -0.00000 -2.94727 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D106 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 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=-2.189683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755243 -1.554330 2.612634 2 9 0 -3.554125 -0.918809 1.742584 3 9 0 -6.940516 -0.985298 -1.485722 4 8 0 -0.784104 0.303364 -1.225278 5 7 0 -2.199518 2.004265 0.782298 6 7 0 1.568162 -1.038728 0.239120 7 7 0 -1.991314 2.741594 -0.327997 8 7 0 -3.824440 3.467245 0.764451 9 7 0 8.693722 0.786674 -1.728561 10 6 0 -1.506142 -0.181062 -0.118994 11 6 0 -0.868120 -1.540036 0.288644 12 6 0 -1.384199 0.833185 1.043701 13 6 0 -2.976518 -0.397988 -0.489640 14 6 0 -0.782403 -2.491833 -0.907148 15 6 0 0.497513 -1.352320 0.898688 16 6 0 -3.934372 -0.761397 0.455027 17 6 0 -3.421633 -0.240865 -1.802851 18 6 0 2.667412 -0.934144 1.067759 19 6 0 -5.270287 -0.964726 0.156640 20 6 0 -4.753910 -0.436065 -2.156054 21 6 0 -3.301453 2.439477 1.411891 22 6 0 2.413744 -1.175965 2.390438 23 6 0 -5.653358 -0.794685 -1.165221 24 6 0 3.972013 -0.574264 0.481001 25 6 0 -2.989445 3.607829 -0.293954 26 6 0 5.156450 -0.667220 1.223922 27 6 0 4.031467 -0.129908 -0.846076 28 6 0 6.373280 -0.316051 0.661463 29 6 0 5.243980 0.222258 -1.419680 30 6 0 6.418321 0.130976 -0.664627 31 6 0 7.678740 0.494192 -1.254058 32 1 0 -1.521178 -1.971796 1.054356 33 1 0 -0.339249 1.142150 1.125885 34 1 0 -1.713668 0.407228 1.991289 35 1 0 -0.121849 -2.072957 -1.666958 36 1 0 -1.771656 -2.649969 -1.342618 37 1 0 -0.383933 -3.456908 -0.587186 38 1 0 -1.023633 1.239279 -1.343937 39 1 0 -2.696334 0.033201 -2.559901 40 1 0 -5.980227 -1.242411 0.925427 41 1 0 -5.096590 -0.315090 -3.176469 42 1 0 -3.669050 1.986739 2.322304 43 1 0 3.092693 -1.145284 3.229630 44 1 0 -3.111424 4.364585 -1.055434 45 1 0 5.134144 -1.027947 2.246491 46 1 0 3.114026 -0.062616 -1.418727 47 1 0 7.288008 -0.391134 1.238467 48 1 0 5.287332 0.568379 -2.446241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442018 0.000000 3 F 8.737564 4.679105 0.000000 4 O 4.533231 4.239684 6.295227 0.000000 5 N 4.974368 3.361766 6.046359 2.987778 0.000000 6 N 2.561299 5.339719 8.681908 3.078771 4.873424 7 N 5.886072 4.486450 6.302750 2.864862 1.348984 8 N 7.043116 4.501920 5.882035 4.817967 2.186550 9 N 9.345894 12.843958 15.736208 9.503477 11.244982 10 C 3.802831 2.864258 5.661021 1.407078 2.463484 11 C 2.834862 3.116807 6.350598 2.386868 3.818165 12 C 3.569172 2.875152 6.370049 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827080 14 C 3.953750 4.144626 6.366062 2.813243 5.007728 15 C 1.744949 4.161232 7.819487 2.982459 4.307457 16 C 5.222691 1.351728 3.585183 3.725765 3.281114 17 C 6.218359 3.612100 3.610718 2.754330 3.635542 18 C 2.535283 6.258046 9.941587 4.324628 5.692340 19 C 6.533494 2.337207 2.342529 4.862467 4.316940 20 C 7.371681 4.107542 2.352072 4.143967 4.595002 21 C 5.817994 3.383975 5.776506 4.225480 1.341662 22 C 1.715563 6.008435 10.127346 5.048569 5.829422 23 C 7.477928 3.588525 1.340086 4.991888 4.853448 24 C 3.981457 7.638917 11.095955 5.128574 6.695326 25 C 7.008483 4.995678 6.174794 4.080488 2.086557 26 C 4.699586 8.729628 12.400803 6.498523 7.838503 27 C 4.972454 8.053864 11.023849 4.849871 6.784650 28 C 6.074763 10.004274 13.502424 7.427760 8.882079 29 C 6.290039 9.418524 12.244365 6.031764 7.964290 30 C 6.756564 10.312438 13.430517 7.226270 8.936999 31 C 8.190395 11.711263 14.695754 8.465045 10.198385 32 H 2.790090 2.390671 6.065839 3.303992 4.042676 33 H 3.267926 3.868242 7.411022 2.535631 2.078917 34 H 3.213923 2.281997 6.430293 3.349803 2.061125 35 H 4.399224 4.973685 6.907247 2.506105 5.190308 36 H 4.819716 3.961386 5.432193 3.116280 5.134221 37 H 3.893119 4.681867 7.064347 3.834963 5.915762 38 H 5.159758 4.537327 6.322843 0.973340 2.547309 39 H 6.417847 4.489266 4.494917 2.347516 3.911805 40 H 6.950577 2.580395 2.608046 5.832208 4.985494 41 H 8.324264 5.190448 2.589954 4.773590 5.426257 42 H 5.674313 2.965045 5.834085 4.872576 2.128720 43 H 2.451872 6.814894 11.087173 6.080653 6.626959 44 H 7.964884 5.994925 6.593052 4.683885 3.127289 45 H 4.425598 8.703553 12.638379 6.989366 8.069744 46 H 4.903156 7.429076 10.097011 3.920049 6.111486 47 H 6.776311 10.866665 14.499142 8.468256 9.795876 48 H 7.116035 9.895926 12.363526 6.198656 8.278778 6 7 8 9 10 6 N 0.000000 7 N 5.223249 0.000000 8 N 7.046980 2.253966 0.000000 9 N 7.614294 10.952319 13.042429 0.000000 10 C 3.211726 2.970016 4.411929 10.371328 0.000000 11 C 2.487816 4.469247 5.834302 10.045472 1.555652 12 C 3.587178 2.427380 3.601532 10.452372 1.547717 13 C 4.647124 3.294501 4.151113 11.795459 1.531810 14 C 2.991756 5.402374 6.896292 10.060829 2.546497 15 C 1.296017 4.945619 6.474990 8.868798 2.534197 16 C 5.513748 4.081611 4.241372 12.908654 2.561755 17 C 5.450164 3.621612 4.528065 12.159079 2.551089 18 C 1.380554 6.096139 7.849099 6.862728 4.403869 19 C 6.839347 4.972258 4.701305 14.199117 3.854723 20 C 6.787390 4.590344 4.962771 13.509873 3.842218 21 C 6.098070 2.198852 1.322498 12.509134 3.526184 22 C 2.315601 6.491663 7.944694 7.762489 4.759473 23 C 7.360848 5.159146 5.023208 14.444956 4.320940 24 C 2.460230 6.871001 8.786286 5.387843 5.524924 25 C 6.530425 1.322040 1.355434 12.104273 4.072652 26 C 3.739474 8.069634 9.897540 4.831486 6.813949 27 C 2.841035 6.692370 8.789117 4.832755 5.585372 28 C 4.877478 8.960728 10.877381 3.508941 7.919130 29 C 4.225322 7.738753 9.876063 3.509230 6.886116 30 C 5.070405 8.811958 10.866789 2.596025 7.949352 31 C 6.474457 9.970875 12.051414 1.157967 9.279353 32 H 3.328551 4.934367 5.913732 10.940657 2.140960 33 H 3.029983 2.720536 4.205147 9.479915 2.159225 34 H 3.991402 3.302339 3.914612 11.058708 2.200556 35 H 2.749345 5.335505 7.093290 9.267987 2.809221 36 H 4.031423 5.490597 6.787780 11.021960 2.768258 37 H 3.215750 6.408766 7.849070 10.085363 3.494241 38 H 3.796418 2.055600 4.153751 9.735490 1.936664 39 H 5.212435 3.579643 4.910865 11.445184 2.724058 40 H 7.582261 5.775362 5.182103 15.049440 4.715370 41 H 7.523883 5.205752 5.608500 13.909818 4.717778 42 H 6.396991 3.226252 2.154750 13.064754 3.916308 43 H 3.358377 7.321998 8.671750 7.725778 5.769947 44 H 7.264309 2.101882 2.150719 12.353786 4.910881 45 H 4.092173 8.462244 10.132098 5.635999 7.099728 46 H 2.467984 5.926026 8.085078 5.652460 4.800967 47 H 5.842492 9.918347 11.772777 3.488053 8.900781 48 H 4.860678 7.885969 10.086445 3.488009 7.220044 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530298 0.000000 14 C 1.530746 3.901758 3.061477 0.000000 15 C 1.507429 2.887611 3.860971 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845106 4.493065 17 C 3.547199 3.661636 1.395470 3.582551 4.888082 18 C 3.670709 4.420359 5.879362 4.269412 2.216285 19 C 4.441563 4.372761 2.449539 4.858477 5.828239 20 C 4.721723 4.817093 2.436700 4.643147 6.143974 21 C 4.797845 2.528162 3.431124 6.003447 5.391960 22 C 3.914168 4.502749 6.160765 4.777127 2.434823 23 C 5.056458 5.074940 2.789130 5.164601 6.511826 24 C 4.939292 5.566556 7.018212 5.311168 3.584967 25 C 5.598210 3.473441 4.010615 6.515591 6.179348 26 C 6.158895 6.712956 8.315886 6.568154 4.720258 27 C 5.223217 5.816205 7.022163 5.362440 4.126418 28 C 7.353571 7.851454 9.420747 7.641883 5.971162 29 C 6.586487 7.097481 8.296160 6.629199 5.512085 30 C 7.536128 8.018154 9.411346 7.667358 6.300801 31 C 8.920024 9.355826 10.719835 8.979290 7.721007 32 H 1.095088 2.808344 2.641744 2.159567 2.117332 33 H 2.859160 1.092764 3.455016 4.187534 2.640865 34 H 2.721358 1.089914 2.897960 4.203897 3.029704 35 H 2.159931 4.169755 3.512938 1.090458 2.735957 36 H 2.170102 4.239929 2.692709 1.092365 3.443322 37 H 2.162385 4.697363 4.010985 1.092027 2.722877 38 H 3.227088 2.448619 2.687793 3.764329 3.749617 39 H 3.732513 3.917604 2.133169 3.573587 4.907358 40 H 5.160205 5.044360 3.426037 5.651262 6.478727 41 H 5.602451 5.736743 3.423540 5.338561 6.998338 42 H 4.941571 2.861129 3.751473 6.230545 5.525960 43 H 4.949067 5.360520 7.157286 5.826020 3.494441 44 H 6.457825 4.456508 4.797960 7.242706 7.037472 45 H 6.334238 6.884715 8.582896 6.862502 4.839436 46 H 4.577703 5.205769 6.170122 4.620061 3.725572 47 H 8.291234 8.760369 10.408982 8.610932 6.866597 48 H 7.057946 7.533867 8.547127 6.969605 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632408 6.767385 0.000000 19 C 1.383851 2.789462 7.989877 0.000000 20 C 2.755944 1.392055 8.106607 2.427897 0.000000 21 C 3.400260 4.187271 6.864917 4.128021 4.807142 22 C 6.649531 7.246358 1.368322 8.004923 8.520171 23 C 2.362460 2.386186 8.616313 1.386713 1.385412 24 C 7.908642 7.745524 1.475054 9.256229 9.116737 25 C 4.532548 4.156441 7.381315 5.129671 4.788929 26 C 9.123767 9.106406 2.508176 10.485439 10.473438 27 C 8.096063 7.515080 2.483991 9.392816 8.887780 28 C 10.319334 10.100437 3.778965 11.672544 11.478988 29 C 9.419355 8.686435 3.763419 10.697828 10.046564 30 C 10.451230 9.912544 4.266728 11.768543 11.285595 31 C 11.805162 11.138212 5.704769 13.107090 12.499991 32 H 2.765460 3.843369 4.315227 3.984458 4.807886 33 H 4.122918 4.471165 3.654364 5.449174 5.722860 34 H 2.942331 4.211017 4.673975 4.230571 5.211015 35 H 4.556132 3.776718 4.068851 5.573159 4.937066 36 H 3.387561 2.956014 5.334725 4.162720 3.802222 37 H 4.577948 4.587853 4.291140 5.535404 5.539272 38 H 3.963758 2.855142 4.915674 5.014323 4.169087 39 H 3.354686 1.083650 6.547171 3.873072 2.148703 40 H 2.153642 3.872079 8.654302 1.082662 3.413147 41 H 3.838971 2.167445 8.869973 3.400266 1.083194 42 H 3.333072 4.694713 7.089160 3.995647 5.206015 43 H 7.564750 8.281321 2.213398 8.911526 9.543467 44 H 5.406886 4.676006 8.122771 5.876339 5.191856 45 H 9.247615 9.498315 2.735503 10.612429 10.840034 46 H 7.326606 6.549364 2.672384 8.578594 7.911229 47 H 11.255785 11.134119 4.655525 12.617850 12.511299 48 H 9.758355 8.770115 4.633547 10.981290 10.095528 21 22 23 24 25 21 C 0.000000 22 C 6.833187 0.000000 23 C 4.757391 8.824183 0.000000 24 C 7.927957 2.536966 9.767620 0.000000 25 C 2.091005 7.699682 5.218972 8.157963 0.000000 26 C 9.012381 3.023577 11.071413 1.401236 9.323926 27 C 8.091469 3.766469 9.712858 1.400757 7.973000 28 C 10.087444 4.405308 12.173984 2.421843 10.196582 29 C 9.271369 4.947956 10.947643 2.421763 8.973218 30 C 10.203681 5.203668 12.117461 2.791818 10.036532 31 C 11.465429 6.617550 13.394549 4.229876 11.154673 32 H 4.770382 4.231084 4.836013 5.697103 5.925029 33 H 3.246461 3.814671 6.102479 4.684968 3.888323 34 H 2.643255 4.438620 5.189345 5.964165 4.134464 35 H 6.320700 4.867883 5.699413 4.859991 6.509960 36 H 5.985821 5.798789 4.305944 6.373685 6.460862 37 H 6.875724 4.679309 5.931980 5.331503 7.535594 38 H 3.771409 5.620900 5.059971 5.619236 3.252216 39 H 4.683105 7.216706 3.372613 7.354111 4.242451 40 H 4.579168 8.521116 2.162894 9.984539 5.827220 41 H 5.644750 9.388113 2.141290 9.781811 5.304549 42 H 1.081180 6.856218 4.882276 8.266497 3.151920 43 H 7.552469 1.079887 9.794439 2.941807 8.485289 44 H 3.135258 8.549807 5.752525 8.770857 1.080467 45 H 9.158541 2.728224 11.316553 2.161789 9.692109 46 H 7.445216 4.029848 8.801545 2.146367 7.210384 47 H 10.962624 5.069660 13.168885 3.406335 11.134005 48 H 9.599658 5.890137 11.099444 3.406530 9.076103 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151103 8.075787 7.530079 8.391198 33 H 5.786720 4.960838 6.884771 6.204720 7.063508 34 H 6.995842 6.430065 8.227411 7.750986 8.559173 35 H 6.180107 4.658253 7.120039 5.841342 6.973938 36 H 7.649645 6.346140 8.706520 7.581211 8.675773 37 H 6.462067 5.534592 7.555398 6.775154 7.690876 38 H 6.958596 5.260853 7.820166 6.350042 7.554632 39 H 8.744948 6.944574 9.631047 8.023991 9.310132 40 H 11.155515 10.227899 12.391003 11.559741 12.575312 41 H 11.162986 9.422656 12.094943 10.502497 11.794130 42 H 9.281131 8.591670 10.435978 9.826390 10.682728 43 H 2.917277 4.303913 4.247983 5.302292 5.277678 44 H 9.943453 8.441871 10.715208 9.332970 10.435143 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800427 0.000000 33 H 8.388809 3.331476 0.000000 34 H 9.937664 2.564109 1.782712 0.000000 35 H 8.222526 3.061683 4.264287 4.697656 0.000000 36 H 9.960099 2.503626 4.746099 4.523798 1.777639 37 H 9.003478 2.488683 4.907946 4.832005 1.774800 38 H 8.734674 4.038610 2.564728 3.506021 3.447965 39 H 10.467087 4.296960 4.513384 4.671067 3.444013 40 H 13.940349 4.520149 6.127557 4.696903 6.459943 41 H 12.944484 5.781706 6.577696 6.218651 5.487875 42 H 11.991264 4.678787 3.637627 2.535339 6.706562 43 H 6.619907 5.167470 4.629937 5.200470 5.930466 44 H 11.465035 6.865116 4.777781 5.186223 7.124146 45 H 4.587562 6.826811 5.993588 7.001241 6.635706 46 H 4.601496 5.589832 4.455515 5.929215 3.817587 47 H 2.673790 8.951768 7.780661 9.068313 8.134864 48 H 2.673132 8.066133 6.689373 8.290455 6.069859 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960529 4.799589 0.000000 39 H 3.088076 4.628139 2.393977 0.000000 40 H 4.983706 6.205683 5.989710 4.955669 0.000000 41 H 4.457562 6.227724 4.728977 2.502537 4.297242 42 H 6.207319 6.992167 4.582384 5.347748 4.209538 43 H 6.843348 5.656732 6.599075 8.271659 9.361446 44 H 7.147126 8.296638 3.769568 4.603977 6.602442 45 H 7.950014 6.661738 7.479953 9.248991 11.194662 46 H 5.529020 4.944531 4.338288 5.922140 9.465327 47 H 9.687200 8.461127 8.854966 10.690872 13.299201 48 H 7.836138 7.198769 6.441542 8.002391 11.899791 41 42 43 44 45 41 H 0.000000 42 H 6.129664 0.000000 43 H 10.430325 7.506928 0.000000 44 H 5.508087 4.168238 9.338709 0.000000 45 H 11.601059 9.305391 2.268888 10.390933 0.000000 46 H 8.400453 8.012820 4.772824 7.647765 4.294946 47 H 13.148221 11.264373 4.704694 11.663063 2.461865 48 H 10.446990 10.245367 6.322073 9.321193 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893969 0.0617841 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862014988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2579. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000562 -0.000003210 -0.000001965 2 9 0.000000402 -0.000002419 -0.000000319 3 9 -0.000000164 0.000001275 0.000000268 4 8 -0.000000299 0.000001441 0.000000609 5 7 0.000000003 -0.000001085 0.000002861 6 7 0.000000247 -0.000000097 -0.000001400 7 7 -0.000000319 0.000000052 0.000003622 8 7 -0.000000019 -0.000001112 0.000005117 9 7 -0.000000353 0.000002798 -0.000000599 10 6 0.000000088 0.000000012 0.000000191 11 6 0.000000169 -0.000000466 -0.000001607 12 6 0.000000085 -0.000001355 0.000001375 13 6 -0.000000004 0.000000396 0.000000111 14 6 0.000000019 0.000000970 -0.000002824 15 6 0.000000271 -0.000001120 -0.000001537 16 6 0.000000037 -0.000000928 0.000000083 17 6 -0.000000415 0.000001908 0.000000358 18 6 0.000000218 -0.000001096 -0.000001623 19 6 0.000000107 -0.000000593 -0.000000027 20 6 -0.000000388 0.000002226 0.000000545 21 6 0.000000043 -0.000001989 0.000003822 22 6 0.000000618 -0.000002779 -0.000001856 23 6 -0.000000171 0.000001006 0.000000047 24 6 0.000000130 -0.000000332 -0.000001344 25 6 -0.000000381 0.000000053 0.000005240 26 6 0.000000207 -0.000001144 -0.000001702 27 6 -0.000000193 0.000001288 -0.000000761 28 6 0.000000114 -0.000000431 -0.000001323 29 6 -0.000000396 0.000002143 -0.000000638 30 6 -0.000000143 0.000001300 -0.000001026 31 6 -0.000000208 0.000002115 -0.000000776 32 1 0.000000344 -0.000001426 -0.000002008 33 1 0.000000144 -0.000001431 0.000001559 34 1 0.000000342 -0.000002610 0.000000972 35 1 -0.000000157 0.000002020 -0.000002384 36 1 -0.000000073 0.000001493 -0.000002795 37 1 0.000000135 0.000000685 -0.000004027 38 1 -0.000000379 0.000001544 0.000001847 39 1 -0.000000463 0.000002884 0.000000679 40 1 0.000000258 -0.000001596 -0.000000256 41 1 -0.000000571 0.000003456 0.000000731 42 1 0.000000305 -0.000003107 0.000003290 43 1 0.000000699 -0.000003751 -0.000001877 44 1 -0.000000525 0.000001000 0.000006031 45 1 0.000000517 -0.000002383 -0.000002167 46 1 -0.000000239 0.000001975 -0.000000538 47 1 0.000000300 -0.000000994 -0.000001764 48 1 -0.000000506 0.000003416 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000084 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 75 122 DE= 1.27D-11 DEPred=-2.19D-12 R=-5.81D+00 Trust test=-5.81D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00159 0.00265 0.00399 0.00474 0.00595 Eigenvalues --- 0.00684 0.00953 0.01338 0.01518 0.01533 Eigenvalues --- 0.01639 0.01838 0.01947 0.02086 0.02109 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02214 0.02238 0.02264 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02522 0.02715 0.02803 0.03045 0.04128 Eigenvalues --- 0.04909 0.05217 0.05344 0.05639 0.05717 Eigenvalues --- 0.05749 0.05866 0.06919 0.07111 0.07321 Eigenvalues --- 0.07857 0.08505 0.08756 0.09269 0.12397 Eigenvalues --- 0.14526 0.14875 0.15457 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16353 0.17262 Eigenvalues --- 0.17579 0.19498 0.20770 0.21105 0.22041 Eigenvalues --- 0.22500 0.22750 0.23302 0.23917 0.24108 Eigenvalues --- 0.24294 0.24597 0.24922 0.24983 0.25204 Eigenvalues --- 0.25319 0.25868 0.25994 0.27152 0.27990 Eigenvalues --- 0.28408 0.29218 0.29761 0.31171 0.31741 Eigenvalues --- 0.32681 0.33947 0.34186 0.34307 0.34572 Eigenvalues --- 0.34579 0.34683 0.34798 0.35185 0.35304 Eigenvalues --- 0.35473 0.35537 0.35546 0.35596 0.35662 Eigenvalues --- 0.35721 0.35771 0.36003 0.36110 0.36545 Eigenvalues --- 0.37042 0.40495 0.41024 0.42335 0.42598 Eigenvalues --- 0.43089 0.43530 0.44511 0.45937 0.46397 Eigenvalues --- 0.46839 0.47054 0.47364 0.47572 0.47668 Eigenvalues --- 0.48091 0.49855 0.50056 0.50382 0.52663 Eigenvalues --- 0.52923 0.53303 0.55073 0.56577 0.60828 Eigenvalues --- 0.63988 0.67309 1.30331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.89252401D-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: 0.10375 0.89625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 -0.00000 1.89349 A25 1.95326 0.00000 -0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 0.00000 1.89580 A36 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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 0.000010 0.000004 NO Predicted change in Energy=-1.980984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755241 -1.554343 2.612631 2 9 0 -3.554121 -0.918801 1.742587 3 9 0 -6.940520 -0.985295 -1.485711 4 8 0 -0.784106 0.303356 -1.225286 5 7 0 -2.199510 2.004265 0.782290 6 7 0 1.568160 -1.038730 0.239119 7 7 0 -1.991311 2.741589 -0.328009 8 7 0 -3.824426 3.467252 0.764450 9 7 0 8.693718 0.786692 -1.728550 10 6 0 -1.506142 -0.181065 -0.118999 11 6 0 -0.868121 -1.540040 0.288641 12 6 0 -1.384193 0.833184 1.043694 13 6 0 -2.976520 -0.397990 -0.489641 14 6 0 -0.782406 -2.491839 -0.907150 15 6 0 0.497511 -1.352325 0.898685 16 6 0 -3.934372 -0.761393 0.455030 17 6 0 -3.421637 -0.240871 -1.802850 18 6 0 2.667410 -0.934148 1.067759 19 6 0 -5.270288 -0.964720 0.156648 20 6 0 -4.753916 -0.436070 -2.156050 21 6 0 -3.301438 2.439485 1.411890 22 6 0 2.413742 -1.175976 2.390436 23 6 0 -5.653361 -0.794684 -1.165213 24 6 0 3.972011 -0.574264 0.481002 25 6 0 -2.989438 3.607829 -0.293962 26 6 0 5.156448 -0.667226 1.223922 27 6 0 4.031464 -0.129897 -0.846071 28 6 0 6.373278 -0.316053 0.661465 29 6 0 5.243976 0.222273 -1.419673 30 6 0 6.418318 0.130985 -0.664621 31 6 0 7.678737 0.494206 -1.254050 32 1 0 -1.521181 -1.971798 1.054354 33 1 0 -0.339242 1.142147 1.125873 34 1 0 -1.713660 0.407230 1.991283 35 1 0 -0.121849 -2.072966 -1.666958 36 1 0 -1.771658 -2.649971 -1.342621 37 1 0 -0.383940 -3.456914 -0.587185 38 1 0 -1.023634 1.239271 -1.343947 39 1 0 -2.696339 0.033191 -2.559904 40 1 0 -5.980227 -1.242401 0.925437 41 1 0 -5.096598 -0.315098 -3.176464 42 1 0 -3.669031 1.986752 2.322307 43 1 0 3.092691 -1.145298 3.229629 44 1 0 -3.111419 4.364581 -1.055444 45 1 0 5.134142 -1.027962 2.246488 46 1 0 3.114022 -0.062600 -1.418720 47 1 0 7.288006 -0.391141 1.238468 48 1 0 5.287328 0.568404 -2.446231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442015 0.000000 3 F 8.737561 4.679105 0.000000 4 O 4.533237 4.239684 6.295226 0.000000 5 N 4.974374 3.361764 6.046360 2.987779 0.000000 6 N 2.561299 5.339716 8.681909 3.078772 4.873417 7 N 5.886081 4.486446 6.302746 2.864861 1.348984 8 N 7.043120 4.501920 5.882044 4.817969 2.186549 9 N 9.345893 12.843951 15.736211 9.503476 11.244965 10 C 3.802834 2.864258 5.661021 1.407078 2.463484 11 C 2.834862 3.116808 6.350598 2.386869 3.818165 12 C 3.569177 2.875151 6.370049 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827080 14 C 3.953747 4.144630 6.366065 2.813242 5.007729 15 C 1.744949 4.161230 7.819486 2.982462 4.307455 16 C 5.222689 1.351728 3.585183 3.725765 3.281114 17 C 6.218360 3.612100 3.610718 2.754330 3.635544 18 C 2.535283 6.258041 9.941586 4.324631 5.692335 19 C 6.533491 2.337207 2.342529 4.862466 4.316940 20 C 7.371680 4.107542 2.352072 4.143967 4.595004 21 C 5.817997 3.383976 5.776515 4.225483 1.341662 22 C 1.715563 6.008431 10.127344 5.048574 5.829423 23 C 7.477926 3.588525 1.340086 4.991888 4.853449 24 C 3.981457 7.638911 11.095956 5.128575 6.695316 25 C 7.008489 4.995675 6.174795 4.080489 2.086557 26 C 4.699586 8.729623 12.400803 6.498525 7.838497 27 C 4.972454 8.053858 11.023850 4.849869 6.784633 28 C 6.074763 10.004268 13.502425 7.427762 8.882070 29 C 6.290039 9.418517 12.244368 6.031761 7.964272 30 C 6.756564 10.312432 13.430519 7.226270 8.936985 31 C 8.190395 11.711256 14.695757 8.465044 10.198369 32 H 2.790088 2.390672 6.065836 3.303992 4.042676 33 H 3.267935 3.868242 7.411023 2.535630 2.078917 34 H 3.213925 2.281997 6.430294 3.349803 2.061125 35 H 4.399221 4.973689 6.907254 2.506106 5.190309 36 H 4.819714 3.961392 5.432196 3.116275 5.134221 37 H 3.893114 4.681870 7.064347 3.834963 5.915762 38 H 5.159766 4.537326 6.322842 0.973340 2.547309 39 H 6.417849 4.489265 4.494917 2.347515 3.911807 40 H 6.950573 2.580395 2.608046 5.832208 4.985494 41 H 8.324264 5.190448 2.589954 4.773590 5.426260 42 H 5.674312 2.965050 5.834098 4.872579 2.128720 43 H 2.451872 6.814889 11.087171 6.080659 6.626961 44 H 7.964892 5.994922 6.593051 4.683885 3.127289 45 H 4.425597 8.703549 12.638378 6.989370 8.069742 46 H 4.903156 7.429070 10.097013 3.920044 6.111465 47 H 6.776311 10.866660 14.499143 8.468259 9.795869 48 H 7.116035 9.895919 12.363529 6.198651 8.278756 6 7 8 9 10 6 N 0.000000 7 N 5.223244 0.000000 8 N 7.046973 2.253966 0.000000 9 N 7.614294 10.952305 13.042407 0.000000 10 C 3.211724 2.970014 4.411932 10.371324 0.000000 11 C 2.487817 4.469246 5.834304 10.045473 1.555652 12 C 3.587170 2.427380 3.601532 10.452358 1.547717 13 C 4.647123 3.294498 4.151119 11.795458 1.531810 14 C 2.991759 5.402372 6.896296 10.060835 2.546497 15 C 1.296017 4.945619 6.474989 8.868798 2.534197 16 C 5.513746 4.081607 4.241375 12.908651 2.561756 17 C 5.450165 3.621610 4.528073 12.159081 2.551089 18 C 1.380554 6.096137 7.849092 6.862728 4.403869 19 C 6.839345 4.972254 4.701310 14.199116 3.854723 20 C 6.787391 4.590342 4.962781 13.509877 3.842218 21 C 6.098062 2.198853 1.322498 12.509112 3.526187 22 C 2.315602 6.491668 7.944692 7.762488 4.759475 23 C 7.360848 5.159143 5.023217 14.444957 4.320940 24 C 2.460230 6.870996 8.786274 5.387843 5.524922 25 C 6.530420 1.322040 1.355434 12.104256 4.072653 26 C 3.739473 8.069632 9.897531 4.831486 6.813948 27 C 2.841035 6.692356 8.789099 4.832755 5.585367 28 C 4.877478 8.960724 10.877369 3.508941 7.919129 29 C 4.225322 7.738738 9.876042 3.509230 6.886111 30 C 5.070406 8.811947 10.866771 2.596025 7.949348 31 C 6.474457 9.970863 12.051394 1.157967 9.279349 32 H 3.328551 4.934366 5.913734 10.940658 2.140960 33 H 3.029973 2.720537 4.205146 9.479897 2.159225 34 H 3.991393 3.302339 3.914612 11.058692 2.200556 35 H 2.749346 5.335505 7.093295 9.267991 2.809222 36 H 4.031425 5.490593 6.787785 11.021965 2.768257 37 H 3.215756 6.408764 7.849073 10.085375 3.494241 38 H 3.796417 2.055599 4.153754 9.735486 1.936664 39 H 5.212437 3.579642 4.910874 11.445188 2.724058 40 H 7.582260 5.775358 5.182106 15.049437 4.715370 41 H 7.523885 5.205750 5.608511 13.909824 4.717778 42 H 6.396982 3.226252 2.154750 13.064730 3.916312 43 H 3.358377 7.322005 8.671749 7.725777 5.769949 44 H 7.264305 2.101882 2.150719 12.353770 4.910881 45 H 4.092172 8.462248 10.132094 5.635999 7.099728 46 H 2.467985 5.926007 8.085057 5.652460 4.800961 47 H 5.842492 9.918345 11.772767 3.488053 8.900780 48 H 4.860679 7.885949 10.086419 3.488009 7.220038 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901758 3.061479 0.000000 15 C 1.507429 2.887609 3.860970 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845110 4.493063 17 C 3.547199 3.661637 1.395470 3.582552 4.888082 18 C 3.670709 4.420353 5.879362 4.269414 2.216285 19 C 4.441563 4.372761 2.449539 4.858481 5.828238 20 C 4.721722 4.817094 2.436700 4.643148 6.143974 21 C 4.797847 2.528162 3.431130 6.003451 5.391958 22 C 3.914168 4.502749 6.160765 4.777126 2.434823 23 C 5.056458 5.074941 2.789130 5.164604 6.511825 24 C 4.939292 5.566547 7.018211 5.311171 3.584967 25 C 5.598210 3.473441 4.010616 6.515592 6.179348 26 C 6.158895 6.712950 8.315885 6.568155 4.720258 27 C 5.223218 5.816190 7.022161 5.362448 4.126418 28 C 7.353571 7.851445 9.420747 7.641885 5.971162 29 C 6.586488 7.097465 8.296158 6.629206 5.512085 30 C 7.536129 8.018142 9.411345 7.667363 6.300801 31 C 8.920025 9.355812 10.719833 8.979295 7.721007 32 H 1.095088 2.808345 2.641742 2.159567 2.117332 33 H 2.859160 1.092764 3.455016 4.187532 2.640863 34 H 2.721358 1.089914 2.897961 4.203897 3.029700 35 H 2.159931 4.169754 3.512943 1.090458 2.735956 36 H 2.170102 4.239929 2.692710 1.092365 3.443322 37 H 2.162385 4.697362 4.010985 1.092027 2.722878 38 H 3.227088 2.448619 2.687792 3.764328 3.749620 39 H 3.732512 3.917605 2.133169 3.573585 4.907359 40 H 5.160206 5.044360 3.426037 5.651267 6.478726 41 H 5.602450 5.736744 3.423540 5.338561 6.998338 42 H 4.941574 2.861129 3.751482 6.230551 5.525957 43 H 4.949067 5.360521 7.157287 5.826018 3.494441 44 H 6.457825 4.456508 4.797960 7.242706 7.037472 45 H 6.334237 6.884713 8.582896 6.862501 4.839435 46 H 4.577704 5.205751 6.170120 4.620071 3.725572 47 H 8.291234 8.760362 10.408982 8.610933 6.866597 48 H 7.057947 7.533848 8.547125 6.969615 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632405 6.767386 0.000000 19 C 1.383851 2.789462 7.989875 0.000000 20 C 2.755944 1.392055 8.106608 2.427897 0.000000 21 C 3.400265 4.187280 6.864909 4.128027 4.807151 22 C 6.649528 7.246359 1.368322 8.004921 8.520171 23 C 2.362461 2.386186 8.616312 1.386713 1.385412 24 C 7.908640 7.745525 1.475054 9.256227 9.116739 25 C 4.532547 4.156444 7.381312 5.129671 4.788932 26 C 9.123764 9.106408 2.508176 10.485437 10.473440 27 C 8.096060 7.515082 2.483991 9.392814 8.887782 28 C 10.319331 10.100439 3.778965 11.672542 11.478991 29 C 9.419352 8.686437 3.763419 10.697826 10.046567 30 C 10.451227 9.912546 4.266728 11.768541 11.285598 31 C 11.805159 11.138215 5.704769 13.107088 12.499994 32 H 2.765459 3.843366 4.315227 3.984456 4.807882 33 H 4.122918 4.471165 3.654358 5.449174 5.722860 34 H 2.942332 4.211018 4.673966 4.230572 5.211016 35 H 4.556138 3.776723 4.068851 5.573165 4.937072 36 H 3.387567 2.956012 5.334726 4.162726 3.802221 37 H 4.577949 4.587851 4.291144 5.535406 5.539271 38 H 3.963757 2.855142 4.915677 5.014322 4.169086 39 H 3.354686 1.083650 6.547174 3.873072 2.148703 40 H 2.153642 3.872079 8.654299 1.082662 3.413147 41 H 3.838971 2.167445 8.869975 3.400266 1.083194 42 H 3.333081 4.694724 7.089149 3.995659 5.206028 43 H 7.564747 8.281323 2.213398 8.911523 9.543468 44 H 5.406884 4.676007 8.122770 5.876336 5.191857 45 H 9.247612 9.498317 2.735503 10.612426 10.840036 46 H 7.326603 6.549365 2.672384 8.578593 7.911231 47 H 11.255783 11.134122 4.655525 12.617848 12.511301 48 H 9.758352 8.770117 4.633547 10.981289 10.095531 21 22 23 24 25 21 C 0.000000 22 C 6.833183 0.000000 23 C 4.757399 8.824182 0.000000 24 C 7.927944 2.536966 9.767620 0.000000 25 C 2.091005 7.699684 5.218973 8.157956 0.000000 26 C 9.012371 3.023577 11.071413 1.401236 9.323922 27 C 8.091450 3.766469 9.712859 1.400757 7.972985 28 C 10.087431 4.405307 12.173984 2.421843 10.196575 29 C 9.271348 4.947955 10.947645 2.421763 8.973201 30 C 10.203663 5.203667 12.117462 2.791818 10.036519 31 C 11.465409 6.617549 13.394550 4.229876 11.154657 32 H 4.770384 4.231083 4.836010 5.697103 5.925029 33 H 3.246460 3.814673 6.102479 4.684957 3.888324 34 H 2.643255 4.438616 5.189346 5.964154 4.134463 35 H 6.320704 4.867881 5.699419 4.859992 6.509962 36 H 5.985827 5.798789 4.305947 6.373688 6.460862 37 H 6.875727 4.679309 5.931980 5.331510 7.535595 38 H 3.771411 5.620907 5.059970 5.619236 3.252217 39 H 4.683113 7.216709 3.372613 7.354115 4.242456 40 H 4.579173 8.521112 2.162894 9.984536 5.827218 41 H 5.644760 9.388114 2.141289 9.781814 5.304554 42 H 1.081180 6.856210 4.882289 8.266482 3.151920 43 H 7.552465 1.079887 9.794437 2.941807 8.485293 44 H 3.135258 8.549812 5.752525 8.770852 1.080467 45 H 9.158535 2.728224 11.316552 2.161789 9.692111 46 H 7.445195 4.029848 8.801547 2.146367 7.210365 47 H 10.962612 5.069660 13.168885 3.406335 11.134001 48 H 9.599633 5.890137 11.099446 3.406530 9.076080 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151104 8.075787 7.530081 8.391199 33 H 5.786713 4.960819 6.884761 6.204699 7.063493 34 H 6.995833 6.430049 8.227400 7.750970 8.559159 35 H 6.180106 4.658259 7.120040 5.841349 6.973942 36 H 7.649645 6.346145 8.706522 7.581217 8.675777 37 H 6.462071 5.534605 7.555404 6.775168 7.690887 38 H 6.958599 5.260847 7.820167 6.350036 7.554630 39 H 8.744952 6.944577 9.631051 8.023995 9.310136 40 H 11.155512 10.227896 12.391000 11.559739 12.575309 41 H 11.162989 9.422661 12.094947 10.502502 11.794135 42 H 9.281117 8.591650 10.435960 9.826368 10.682707 43 H 2.917277 4.303912 4.247983 5.302291 5.277677 44 H 9.943451 8.441857 10.715204 9.332953 10.435132 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800428 0.000000 33 H 8.388792 3.331478 0.000000 34 H 9.937649 2.564110 1.782712 0.000000 35 H 8.222530 3.061683 4.264283 4.697655 0.000000 36 H 9.960104 2.503627 4.746097 4.523800 1.777639 37 H 9.003489 2.488682 4.907945 4.832004 1.774800 38 H 8.734670 4.038610 2.564729 3.506022 3.447966 39 H 10.467091 4.296957 4.513384 4.671067 3.444016 40 H 13.940346 4.520148 6.127557 4.696904 6.459949 41 H 12.944490 5.781703 6.577697 6.218653 5.487881 42 H 11.991241 4.678791 3.637624 2.535339 6.706567 43 H 6.619907 5.167469 4.629941 5.200466 5.930464 44 H 11.465021 6.865116 4.777782 5.186223 7.124149 45 H 4.587562 6.826810 5.993587 7.001236 6.635702 46 H 4.601496 5.589834 4.455491 5.929197 3.817598 47 H 2.673790 8.951768 7.780653 9.068303 8.134863 48 H 2.673132 8.066134 6.689349 8.290437 6.069868 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960524 4.799589 0.000000 39 H 3.088070 4.628136 2.393977 0.000000 40 H 4.983713 6.205685 5.989709 4.955669 0.000000 41 H 4.457560 6.227722 4.728976 2.502537 4.297242 42 H 6.207328 6.992172 4.582387 5.347758 4.209548 43 H 6.843347 5.656731 6.599083 8.271662 9.361441 44 H 7.147124 8.296638 3.769568 4.603980 6.602439 45 H 7.950012 6.661737 7.479959 9.248994 11.194658 46 H 5.529028 4.944548 4.338279 5.922143 9.465325 47 H 9.687201 8.461131 8.854969 10.690876 13.299197 48 H 7.836146 7.198786 6.441532 8.002395 11.899788 41 42 43 44 45 41 H 0.000000 42 H 6.129677 0.000000 43 H 10.430326 7.506920 0.000000 44 H 5.508090 4.168238 9.338715 0.000000 45 H 11.601061 9.305381 2.268889 10.390937 0.000000 46 H 8.400458 8.012799 4.772823 7.647747 4.294946 47 H 13.148225 11.264357 4.704694 11.663061 2.461865 48 H 10.446996 10.245342 6.322071 9.321170 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893967 0.0617842 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862624012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3452 460. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000577 -0.000003155 -0.000001954 2 9 0.000000394 -0.000002435 -0.000000331 3 9 -0.000000187 0.000001260 0.000000239 4 8 -0.000000258 0.000001431 0.000000628 5 7 0.000000034 -0.000001100 0.000002920 6 7 0.000000174 -0.000000186 -0.000001423 7 7 -0.000000260 0.000000232 0.000003843 8 7 -0.000000132 -0.000001235 0.000005055 9 7 -0.000000359 0.000002755 -0.000000608 10 6 0.000000004 0.000000020 0.000000152 11 6 0.000000208 -0.000000481 -0.000001604 12 6 0.000000112 -0.000001355 0.000001375 13 6 -0.000000039 0.000000371 0.000000161 14 6 0.000000017 0.000000994 -0.000002794 15 6 0.000000279 -0.000001091 -0.000001583 16 6 0.000000119 -0.000000902 0.000000025 17 6 -0.000000388 0.000001930 0.000000409 18 6 0.000000272 -0.000001122 -0.000001571 19 6 0.000000114 -0.000000627 -0.000000020 20 6 -0.000000379 0.000002250 0.000000509 21 6 0.000000028 -0.000002029 0.000003727 22 6 0.000000559 -0.000002743 -0.000001844 23 6 -0.000000174 0.000000995 0.000000099 24 6 0.000000122 -0.000000312 -0.000001334 25 6 -0.000000321 0.000000083 0.000005137 26 6 0.000000251 -0.000001116 -0.000001685 27 6 -0.000000159 0.000001308 -0.000000806 28 6 0.000000121 -0.000000361 -0.000001452 29 6 -0.000000303 0.000002100 -0.000000616 30 6 -0.000000121 0.000001288 -0.000001007 31 6 -0.000000318 0.000002100 -0.000000723 32 1 0.000000336 -0.000001427 -0.000002006 33 1 0.000000138 -0.000001436 0.000001564 34 1 0.000000335 -0.000002621 0.000000985 35 1 -0.000000157 0.000002019 -0.000002402 36 1 -0.000000070 0.000001485 -0.000002793 37 1 0.000000142 0.000000685 -0.000004039 38 1 -0.000000368 0.000001542 0.000001841 39 1 -0.000000486 0.000002909 0.000000672 40 1 0.000000259 -0.000001617 -0.000000258 41 1 -0.000000575 0.000003472 0.000000730 42 1 0.000000279 -0.000003147 0.000003261 43 1 0.000000703 -0.000003736 -0.000001873 44 1 -0.000000533 0.000001027 0.000006047 45 1 0.000000506 -0.000002365 -0.000002138 46 1 -0.000000257 0.000001950 -0.000000554 47 1 0.000000276 -0.000000978 -0.000001751 48 1 -0.000000514 0.000003370 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001652 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 0.000000021 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 75 123 DE= -5.14D-11 DEPred=-1.98D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00189 0.00269 0.00382 0.00480 0.00595 Eigenvalues --- 0.00682 0.00954 0.01334 0.01517 0.01529 Eigenvalues --- 0.01640 0.01837 0.01948 0.02088 0.02108 Eigenvalues --- 0.02149 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02203 0.02210 0.02212 0.02238 0.02264 Eigenvalues --- 0.02273 0.02279 0.02284 0.02318 0.02500 Eigenvalues --- 0.02523 0.02701 0.02804 0.03044 0.04127 Eigenvalues --- 0.04896 0.05216 0.05343 0.05640 0.05716 Eigenvalues --- 0.05748 0.05868 0.06934 0.07099 0.07261 Eigenvalues --- 0.07856 0.08505 0.08753 0.09265 0.12370 Eigenvalues --- 0.14503 0.14857 0.15459 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16060 0.16096 0.16353 0.17269 Eigenvalues --- 0.17596 0.19423 0.20707 0.21165 0.22042 Eigenvalues --- 0.22503 0.22752 0.23308 0.23923 0.24117 Eigenvalues --- 0.24301 0.24598 0.24919 0.24979 0.25198 Eigenvalues --- 0.25314 0.25857 0.25990 0.27152 0.27994 Eigenvalues --- 0.28392 0.29208 0.29753 0.31168 0.31709 Eigenvalues --- 0.32688 0.33944 0.34185 0.34300 0.34572 Eigenvalues --- 0.34579 0.34682 0.34797 0.35165 0.35305 Eigenvalues --- 0.35472 0.35537 0.35541 0.35595 0.35662 Eigenvalues --- 0.35721 0.35771 0.36003 0.36110 0.36532 Eigenvalues --- 0.37037 0.40498 0.40941 0.42347 0.42595 Eigenvalues --- 0.43070 0.43527 0.44510 0.45937 0.46375 Eigenvalues --- 0.46839 0.47041 0.47363 0.47561 0.47668 Eigenvalues --- 0.48089 0.49851 0.49994 0.50361 0.52662 Eigenvalues --- 0.52923 0.53291 0.55073 0.56575 0.60805 Eigenvalues --- 0.63985 0.67243 1.30329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.73941030D-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= 1.88919307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 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-2.91228 D47 1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25989 D48 -3.04127 -0.00000 0.00000 -0.00000 -0.00000 -3.04128 D49 0.10201 -0.00000 0.00000 -0.00000 -0.00000 0.10201 D50 1.18381 -0.00000 0.00000 -0.00000 -0.00000 1.18381 D51 -1.95609 -0.00000 0.00000 -0.00000 -0.00000 -1.95609 D52 -0.93496 -0.00000 0.00000 -0.00000 -0.00000 -0.93496 D53 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20832 D54 1.10697 0.00000 0.00000 -0.00000 -0.00000 1.10697 D55 -0.99399 0.00000 0.00000 -0.00000 -0.00000 -0.99399 D56 -3.08676 0.00000 0.00000 -0.00000 -0.00000 -3.08676 D57 -1.06130 0.00000 0.00000 -0.00000 -0.00000 -1.06130 D58 3.12093 0.00000 0.00000 -0.00000 -0.00000 3.12093 D59 1.02816 0.00000 0.00000 -0.00000 -0.00000 1.02816 D60 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12775 D61 1.05448 -0.00000 0.00000 -0.00000 -0.00000 1.05448 D62 -1.03829 -0.00000 0.00000 -0.00000 -0.00000 -1.03829 D63 1.86201 -0.00000 0.00000 -0.00001 -0.00001 1.86200 D64 -1.28191 -0.00000 0.00000 -0.00001 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-3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00723 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95582 -0.00000 0.00000 -0.00001 -0.00001 -2.95583 D90 0.18588 -0.00000 0.00000 -0.00001 -0.00001 0.18587 D91 0.19422 -0.00000 0.00000 -0.00001 -0.00001 0.19421 D92 -2.94727 -0.00000 0.00000 -0.00001 -0.00001 -2.94728 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13497 D106 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.360418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755243 -1.554323 2.612636 2 9 0 -3.554127 -0.918816 1.742581 3 9 0 -6.940513 -0.985301 -1.485730 4 8 0 -0.784104 0.303370 -1.225273 5 7 0 -2.199523 2.004265 0.782303 6 7 0 1.568163 -1.038726 0.239121 7 7 0 -1.991317 2.741597 -0.327990 8 7 0 -3.824448 3.467242 0.764454 9 7 0 8.693725 0.786660 -1.728567 10 6 0 -1.506143 -0.181059 -0.118992 11 6 0 -0.868119 -1.540033 0.288645 12 6 0 -1.384203 0.833185 1.043706 13 6 0 -2.976518 -0.397987 -0.489640 14 6 0 -0.782401 -2.491829 -0.907149 15 6 0 0.497514 -1.352316 0.898689 16 6 0 -3.934373 -0.761400 0.455024 17 6 0 -3.421632 -0.240861 -1.802851 18 6 0 2.667413 -0.934141 1.067759 19 6 0 -5.270286 -0.964731 0.156635 20 6 0 -4.753908 -0.436063 -2.156057 21 6 0 -3.301461 2.439474 1.411894 22 6 0 2.413745 -1.175959 2.390438 23 6 0 -5.653356 -0.794687 -1.165226 24 6 0 3.972014 -0.574264 0.481000 25 6 0 -2.989450 3.607830 -0.293948 26 6 0 5.156450 -0.667213 1.223923 27 6 0 4.031470 -0.129918 -0.846081 28 6 0 6.373281 -0.316047 0.661463 29 6 0 5.243983 0.222244 -1.419686 30 6 0 6.418323 0.130969 -0.664631 31 6 0 7.678743 0.494182 -1.254063 32 1 0 -1.521177 -1.971795 1.054357 33 1 0 -0.339253 1.142152 1.125892 34 1 0 -1.713674 0.407227 1.991292 35 1 0 -0.121848 -2.072950 -1.666958 36 1 0 -1.771653 -2.649965 -1.342618 37 1 0 -0.383929 -3.456903 -0.587187 38 1 0 -1.023634 1.239285 -1.343930 39 1 0 -2.696332 0.033209 -2.559900 40 1 0 -5.980228 -1.242420 0.925420 41 1 0 -5.096586 -0.315085 -3.176471 42 1 0 -3.669060 1.986733 2.322304 43 1 0 3.092694 -1.145277 3.229631 44 1 0 -3.111428 4.364587 -1.055426 45 1 0 5.134143 -1.027931 2.246496 46 1 0 3.114029 -0.062631 -1.418732 47 1 0 7.288009 -0.391125 1.238468 48 1 0 5.287336 0.568358 -2.446250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442019 0.000000 3 F 8.737565 4.679105 0.000000 4 O 4.533228 4.239684 6.295227 0.000000 5 N 4.974366 3.361769 6.046360 2.987778 0.000000 6 N 2.561299 5.339721 8.681908 3.078771 4.873428 7 N 5.886068 4.486453 6.302752 2.864861 1.348984 8 N 7.043114 4.501923 5.882035 4.817965 2.186550 9 N 9.345894 12.843963 15.736207 9.503480 11.244994 10 C 3.802829 2.864259 5.661021 1.407078 2.463484 11 C 2.834862 3.116806 6.350598 2.386868 3.818166 12 C 3.569169 2.875153 6.370048 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416555 2.827080 14 C 3.953752 4.144623 6.366060 2.813244 5.007729 15 C 1.744949 4.161234 7.819487 2.982458 4.307457 16 C 5.222692 1.351728 3.585183 3.725765 3.281116 17 C 6.218359 3.612100 3.610718 2.754330 3.635541 18 C 2.535283 6.258048 9.941587 4.324627 5.692344 19 C 6.533496 2.337207 2.342529 4.862467 4.316942 20 C 7.371681 4.107543 2.352072 4.143967 4.595002 21 C 5.817993 3.383977 5.776504 4.225479 1.341662 22 C 1.715563 6.008438 10.127347 5.048566 5.829422 23 C 7.477929 3.588525 1.340086 4.991888 4.853449 24 C 3.981457 7.638920 11.095955 5.128574 6.695332 25 C 7.008479 4.995681 6.174795 4.080487 2.086557 26 C 4.699586 8.729631 12.400803 6.498521 7.838505 27 C 4.972455 8.053869 11.023848 4.849874 6.784662 28 C 6.074763 10.004277 13.502423 7.427759 8.882084 29 C 6.290039 9.418529 12.244365 6.031767 7.964304 30 C 6.756564 10.312443 13.430516 7.226272 8.937009 31 C 8.190395 11.711268 14.695754 8.465047 10.198396 32 H 2.790090 2.390670 6.065840 3.303993 4.042676 33 H 3.267921 3.868243 7.411022 2.535631 2.078917 34 H 3.213922 2.281997 6.430293 3.349803 2.061125 35 H 4.399225 4.973683 6.907243 2.506106 5.190308 36 H 4.819717 3.961381 5.432190 3.116282 5.134221 37 H 3.893121 4.681865 7.064346 3.834964 5.915762 38 H 5.159754 4.537328 6.322844 0.973340 2.547308 39 H 6.417846 4.489266 4.494917 2.347516 3.911803 40 H 6.950579 2.580395 2.608046 5.832208 4.985496 41 H 8.324265 5.190448 2.589954 4.773590 5.426256 42 H 5.674313 2.965047 5.834082 4.872575 2.128720 43 H 2.451872 6.814897 11.087175 6.080650 6.626959 44 H 7.964880 5.994929 6.593054 4.683884 3.127289 45 H 4.425597 8.703555 12.638380 6.989363 8.069742 46 H 4.903156 7.429082 10.097010 3.920054 6.111502 47 H 6.776311 10.866668 14.499142 8.468255 9.795879 48 H 7.116035 9.895931 12.363525 6.198661 8.278795 6 7 8 9 10 6 N 0.000000 7 N 5.223252 0.000000 8 N 7.046984 2.253966 0.000000 9 N 7.614294 10.952329 13.042443 0.000000 10 C 3.211727 2.970016 4.411929 10.371332 0.000000 11 C 2.487816 4.469247 5.834302 10.045472 1.555652 12 C 3.587182 2.427380 3.601532 10.452382 1.547717 13 C 4.647125 3.294502 4.151112 11.795461 1.531810 14 C 2.991754 5.402375 6.896291 10.060825 2.546497 15 C 1.296017 4.945618 6.474991 8.868798 2.534197 16 C 5.513749 4.081614 4.241373 12.908657 2.561756 17 C 5.450164 3.621612 4.528062 12.159078 2.551089 18 C 1.380554 6.096140 7.849103 6.862728 4.403870 19 C 6.839347 4.972261 4.701306 14.199119 3.854723 20 C 6.787390 4.590345 4.962768 13.509872 3.842218 21 C 6.098074 2.198852 1.322498 12.509148 3.526184 22 C 2.315601 6.491661 7.944695 7.762489 4.759473 23 C 7.360848 5.159148 5.023207 14.444956 4.320940 24 C 2.460230 6.871005 8.786293 5.387843 5.524926 25 C 6.530428 1.322040 1.355434 12.104285 4.072652 26 C 3.739474 8.069634 9.897543 4.831486 6.813950 27 C 2.841034 6.692382 8.789131 4.832755 5.585376 28 C 4.877478 8.960731 10.877387 3.508941 7.919132 29 C 4.225321 7.738766 9.876078 3.509230 6.886121 30 C 5.070405 8.811966 10.866801 2.596025 7.949355 31 C 6.474457 9.970885 12.051427 1.157967 9.279357 32 H 3.328550 4.934368 5.913732 10.940656 2.140960 33 H 3.029988 2.720535 4.205147 9.479927 2.159225 34 H 3.991408 3.302339 3.914613 11.058719 2.200556 35 H 2.749344 5.335505 7.093288 9.267982 2.809221 36 H 4.031422 5.490598 6.787779 11.021956 2.768258 37 H 3.215747 6.408766 7.849069 10.085355 3.494241 38 H 3.796419 2.055599 4.153749 9.735496 1.936664 39 H 5.212435 3.579642 4.910861 11.445182 2.724058 40 H 7.582262 5.775365 5.182105 15.049442 4.715371 41 H 7.523883 5.205752 5.608496 13.909815 4.717778 42 H 6.396996 3.226252 2.154750 13.064769 3.916307 43 H 3.358377 7.321995 8.671751 7.725779 5.769947 44 H 7.264311 2.101882 2.150719 12.353798 4.910881 45 H 4.092174 8.462240 10.132097 5.635999 7.099727 46 H 2.467983 5.926042 8.085096 5.652460 4.800973 47 H 5.842492 9.918347 11.772781 3.488053 8.900782 48 H 4.860677 7.885987 10.086464 3.488009 7.220049 11 12 13 14 15 11 C 0.000000 12 C 2.543350 0.000000 13 C 2.520981 2.530297 0.000000 14 C 1.530746 3.901758 3.061476 0.000000 15 C 1.507429 2.887612 3.860971 2.489522 0.000000 16 C 3.167943 3.064737 1.393537 3.845104 4.493065 17 C 3.547200 3.661636 1.395470 3.582551 4.888082 18 C 3.670709 4.420363 5.879363 4.269411 2.216285 19 C 4.441563 4.372761 2.449539 4.858475 5.828240 20 C 4.721724 4.817093 2.436700 4.643147 6.143974 21 C 4.797845 2.528162 3.431123 6.003446 5.391962 22 C 3.914168 4.502750 6.160765 4.777127 2.434823 23 C 5.056458 5.074940 2.789130 5.164600 6.511826 24 C 4.939291 5.566562 7.018214 5.311166 3.584967 25 C 5.598210 3.473441 4.010616 6.515591 6.179348 26 C 6.158895 6.712959 8.315886 6.568154 4.720258 27 C 5.223217 5.816216 7.022165 5.362435 4.126418 28 C 7.353571 7.851459 9.420748 7.641882 5.971162 29 C 6.586486 7.097492 8.296163 6.629193 5.512084 30 C 7.536128 8.018163 9.411348 7.667354 6.300801 31 C 8.920024 9.355835 10.719837 8.979285 7.721007 32 H 1.095088 2.808343 2.641745 2.159567 2.117333 33 H 2.859160 1.092764 3.455016 4.187535 2.640865 34 H 2.721359 1.089914 2.897960 4.203897 3.029706 35 H 2.159931 4.169756 3.512936 1.090458 2.735958 36 H 2.170102 4.239929 2.692708 1.092365 3.443322 37 H 2.162385 4.697363 4.010985 1.092027 2.722876 38 H 3.227088 2.448618 2.687793 3.764330 3.749616 39 H 3.732514 3.917604 2.133169 3.573588 4.907358 40 H 5.160205 5.044360 3.426038 5.651259 6.478728 41 H 5.602452 5.736742 3.423540 5.338561 6.998338 42 H 4.941571 2.861129 3.751471 6.230544 5.525963 43 H 4.949067 5.360521 7.157287 5.826020 3.494441 44 H 6.457825 4.456508 4.797961 7.242706 7.037471 45 H 6.334239 6.884715 8.582896 6.862505 4.839436 46 H 4.577702 5.205783 6.170125 4.620053 3.725571 47 H 8.291234 8.760372 10.408983 8.610932 6.866598 48 H 7.057945 7.533881 8.547130 6.969597 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632409 6.767385 0.000000 19 C 1.383851 2.789462 7.989878 0.000000 20 C 2.755944 1.392055 8.106607 2.427897 0.000000 21 C 3.400260 4.187268 6.864922 4.128021 4.807139 22 C 6.649532 7.246358 1.368322 8.004925 8.520171 23 C 2.362461 2.386186 8.616313 1.386713 1.385411 24 C 7.908644 7.745523 1.475054 9.256230 9.116737 25 C 4.532550 4.156440 7.381317 5.129674 4.788928 26 C 9.123768 9.106406 2.508176 10.485440 10.473438 27 C 8.096066 7.515080 2.483990 9.392817 8.887779 28 C 10.319335 10.100436 3.778965 11.672545 11.478987 29 C 9.419358 8.686435 3.763419 10.697830 10.046563 30 C 10.451233 9.912543 4.266728 11.768544 11.285594 31 C 11.805165 11.138212 5.704769 13.107092 12.499990 32 H 2.765461 3.843371 4.315227 3.984458 4.807888 33 H 4.122918 4.471164 3.654369 5.449174 5.722860 34 H 2.942331 4.211016 4.673981 4.230571 5.211014 35 H 4.556130 3.776717 4.068850 5.573155 4.937064 36 H 3.387558 2.956015 5.334724 4.162716 3.802222 37 H 4.577946 4.587853 4.291138 5.535402 5.539273 38 H 3.963759 2.855142 4.915674 5.014324 4.169087 39 H 3.354686 1.083650 6.547170 3.873072 2.148703 40 H 2.153642 3.872079 8.654304 1.082662 3.413147 41 H 3.838971 2.167445 8.869972 3.400266 1.083194 42 H 3.333071 4.694710 7.089166 3.995646 5.206011 43 H 7.564751 8.281321 2.213398 8.911528 9.543467 44 H 5.406889 4.676005 8.122772 5.876342 5.191856 45 H 9.247616 9.498314 2.735503 10.612430 10.840034 46 H 7.326610 6.549364 2.672384 8.578596 7.911228 47 H 11.255787 11.134118 4.655525 12.617851 12.511298 48 H 9.758359 8.770115 4.633547 10.981292 10.095527 21 22 23 24 25 21 C 0.000000 22 C 6.833189 0.000000 23 C 4.757389 8.824184 0.000000 24 C 7.927964 2.536966 9.767620 0.000000 25 C 2.091005 7.699681 5.218973 8.157968 0.000000 26 C 9.012386 3.023577 11.071413 1.401236 9.323927 27 C 8.091483 3.766469 9.712858 1.400757 7.973012 28 C 10.087451 4.405307 12.173984 2.421843 10.196585 29 C 9.271384 4.947956 10.947643 2.421763 8.973232 30 C 10.203693 5.203668 12.117461 2.791818 10.036541 31 C 11.465442 6.617550 13.394548 4.229877 11.154684 32 H 4.770381 4.231084 4.836014 5.697103 5.925029 33 H 3.246462 3.814671 6.102479 4.684976 3.888323 34 H 2.643255 4.438623 5.189345 5.964173 4.134464 35 H 6.320699 4.867883 5.699409 4.859989 6.509959 36 H 5.985819 5.798790 4.305942 6.373683 6.460862 37 H 6.875723 4.679310 5.931979 5.331499 7.535594 38 H 3.771407 5.620897 5.059971 5.619237 3.252215 39 H 4.683101 7.216704 3.372613 7.354110 4.242449 40 H 4.579169 8.521119 2.162894 9.984541 5.827224 41 H 5.644746 9.388113 2.141289 9.781809 5.304548 42 H 1.081180 6.856222 4.882273 8.266506 3.151920 43 H 7.552471 1.079887 9.794440 2.941808 8.485287 44 H 3.135258 8.549805 5.752527 8.770861 1.080467 45 H 9.158541 2.728223 11.316553 2.161789 9.692105 46 H 7.445232 4.029849 8.801546 2.146367 7.210401 47 H 10.962629 5.069660 13.168884 3.406335 11.134006 48 H 9.599676 5.890138 11.099444 3.406530 9.076122 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151102 8.075787 7.530079 8.391198 33 H 5.786723 4.960852 6.884777 6.204734 7.063519 34 H 6.995847 6.430076 8.227418 7.750998 8.559183 35 H 6.180107 4.658247 7.120039 5.841336 6.973934 36 H 7.649645 6.346135 8.706519 7.581206 8.675770 37 H 6.462066 5.534582 7.555395 6.775144 7.690869 38 H 6.958595 5.260859 7.820166 6.350050 7.554637 39 H 8.744947 6.944573 9.631045 8.023990 9.310131 40 H 11.155517 10.227901 12.391005 11.559743 12.575314 41 H 11.162985 9.422654 12.094941 10.502495 11.794128 42 H 9.281137 8.591684 10.435986 9.826406 10.682740 43 H 2.917276 4.303914 4.247983 5.302293 5.277678 44 H 9.943453 8.441883 10.715211 9.332983 10.435152 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800427 0.000000 33 H 8.388821 3.331475 0.000000 34 H 9.937675 2.564108 1.782712 0.000000 35 H 8.222522 3.061684 4.264288 4.697657 0.000000 36 H 9.960095 2.503625 4.746100 4.523797 1.777639 37 H 9.003470 2.488683 4.907946 4.832005 1.774800 38 H 8.734679 4.038610 2.564728 3.506021 3.447966 39 H 10.467085 4.296962 4.513384 4.671066 3.444012 40 H 13.940352 4.520149 6.127557 4.696903 6.459939 41 H 12.944482 5.781708 6.577696 6.218650 5.487873 42 H 11.991278 4.678786 3.637627 2.535339 6.706560 43 H 6.619908 5.167470 4.629936 5.200473 5.930467 44 H 11.465046 6.865117 4.777781 5.186223 7.124145 45 H 4.587562 6.826812 5.993587 7.001243 6.635708 46 H 4.601496 5.589831 4.455533 5.929228 3.817577 47 H 2.673791 8.951769 7.780664 9.068318 8.134864 48 H 2.673132 8.066131 6.689391 8.290469 6.069850 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960531 4.799590 0.000000 39 H 3.088079 4.628140 2.393976 0.000000 40 H 4.983701 6.205681 5.989711 4.955669 0.000000 41 H 4.457563 6.227724 4.728976 2.502537 4.297242 42 H 6.207316 6.992167 4.582383 5.347744 4.209538 43 H 6.843348 5.656732 6.599071 8.271657 9.361449 44 H 7.147127 8.296638 3.769566 4.603974 6.602446 45 H 7.950016 6.661740 7.479949 9.248989 11.194663 46 H 5.529013 4.944518 4.338299 5.922140 9.465329 47 H 9.687200 8.461125 8.854966 10.690871 13.299203 48 H 7.836131 7.198756 6.441552 8.002391 11.899793 41 42 43 44 45 41 H 0.000000 42 H 6.129660 0.000000 43 H 10.430325 7.506933 0.000000 44 H 5.508086 4.168238 9.338706 0.000000 45 H 11.601058 9.305393 2.268885 10.390928 0.000000 46 H 8.400451 8.012836 4.772825 7.647782 4.294946 47 H 13.148219 11.264380 4.704693 11.663062 2.461865 48 H 10.446987 10.245386 6.322074 9.321212 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893969 0.0617841 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9860083040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1525 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2307 2044. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000600 -0.000003199 -0.000001950 2 9 0.000000397 -0.000002403 -0.000000357 3 9 -0.000000196 0.000001283 0.000000262 4 8 -0.000000309 0.000001417 0.000000618 5 7 -0.000000042 -0.000001146 0.000002889 6 7 0.000000210 -0.000000139 -0.000001444 7 7 -0.000000297 0.000000090 0.000003645 8 7 -0.000000015 -0.000001158 0.000005117 9 7 -0.000000383 0.000002798 -0.000000580 10 6 0.000000059 0.000000002 0.000000199 11 6 0.000000144 -0.000000436 -0.000001594 12 6 0.000000116 -0.000001391 0.000001397 13 6 -0.000000033 0.000000372 0.000000155 14 6 0.000000012 0.000001008 -0.000002820 15 6 0.000000232 -0.000001105 -0.000001586 16 6 0.000000070 -0.000000911 0.000000024 17 6 -0.000000355 0.000001897 0.000000417 18 6 0.000000228 -0.000001080 -0.000001577 19 6 0.000000101 -0.000000579 -0.000000074 20 6 -0.000000396 0.000002228 0.000000530 21 6 0.000000066 -0.000001940 0.000003845 22 6 0.000000619 -0.000002802 -0.000001815 23 6 -0.000000157 0.000000975 0.000000161 24 6 0.000000126 -0.000000330 -0.000001365 25 6 -0.000000397 0.000000052 0.000005206 26 6 0.000000215 -0.000001168 -0.000001716 27 6 -0.000000190 0.000001301 -0.000000738 28 6 0.000000152 -0.000000434 -0.000001332 29 6 -0.000000422 0.000002174 -0.000000661 30 6 -0.000000188 0.000001287 -0.000000952 31 6 -0.000000119 0.000002124 -0.000000824 32 1 0.000000355 -0.000001425 -0.000002016 33 1 0.000000137 -0.000001413 0.000001575 34 1 0.000000343 -0.000002581 0.000000922 35 1 -0.000000163 0.000002010 -0.000002385 36 1 -0.000000064 0.000001495 -0.000002791 37 1 0.000000143 0.000000670 -0.000004029 38 1 -0.000000356 0.000001563 0.000001822 39 1 -0.000000464 0.000002878 0.000000675 40 1 0.000000266 -0.000001589 -0.000000268 41 1 -0.000000583 0.000003459 0.000000699 42 1 0.000000308 -0.000003118 0.000003265 43 1 0.000000687 -0.000003749 -0.000001883 44 1 -0.000000527 0.000000999 0.000006029 45 1 0.000000523 -0.000002401 -0.000002164 46 1 -0.000000249 0.000001989 -0.000000543 47 1 0.000000295 -0.000001005 -0.000001782 48 1 -0.000000500 0.000003432 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006029 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000093 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 75 124 DE= 4.50D-11 DEPred=-3.36D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00141 0.00272 0.00399 0.00483 0.00598 Eigenvalues --- 0.00689 0.00952 0.01341 0.01518 0.01538 Eigenvalues --- 0.01640 0.01839 0.01947 0.02087 0.02109 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02215 0.02238 0.02264 Eigenvalues --- 0.02273 0.02281 0.02285 0.02318 0.02500 Eigenvalues --- 0.02522 0.02723 0.02802 0.03041 0.04128 Eigenvalues --- 0.04909 0.05216 0.05343 0.05639 0.05717 Eigenvalues --- 0.05749 0.05864 0.06921 0.07115 0.07326 Eigenvalues --- 0.07864 0.08506 0.08768 0.09272 0.12399 Eigenvalues --- 0.14578 0.14890 0.15461 0.15953 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16353 0.17268 Eigenvalues --- 0.17586 0.19526 0.20813 0.21121 0.22041 Eigenvalues --- 0.22504 0.22750 0.23305 0.23918 0.24115 Eigenvalues --- 0.24295 0.24602 0.24924 0.24983 0.25203 Eigenvalues --- 0.25317 0.25869 0.25996 0.27152 0.27995 Eigenvalues --- 0.28425 0.29220 0.29756 0.31172 0.31743 Eigenvalues --- 0.32684 0.33945 0.34189 0.34309 0.34573 Eigenvalues --- 0.34579 0.34683 0.34801 0.35202 0.35307 Eigenvalues --- 0.35473 0.35537 0.35550 0.35598 0.35662 Eigenvalues --- 0.35721 0.35772 0.36003 0.36109 0.36550 Eigenvalues --- 0.37040 0.40494 0.41118 0.42329 0.42608 Eigenvalues --- 0.43104 0.43532 0.44522 0.45937 0.46409 Eigenvalues --- 0.46840 0.47065 0.47365 0.47578 0.47669 Eigenvalues --- 0.48093 0.49857 0.50089 0.50408 0.52663 Eigenvalues --- 0.52924 0.53306 0.55073 0.56578 0.60844 Eigenvalues --- 0.63988 0.67362 1.30334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.54702894D-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: 0.12831 0.87169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 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0.00000 0.00302 D80 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 -0.00000 0.00000 -0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 0.00000 3.13401 D84 -0.00723 -0.00000 0.00000 -0.00000 0.00000 -0.00723 D85 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D88 0.00708 -0.00000 -0.00000 0.00000 0.00000 0.00708 D89 -2.95583 0.00000 0.00001 0.00000 0.00001 -2.95582 D90 0.18587 0.00000 0.00001 0.00000 0.00001 0.18588 D91 0.19421 0.00000 0.00001 0.00000 0.00001 0.19422 D92 -2.94728 0.00000 0.00001 0.00000 0.00001 -2.94727 D93 3.14094 -0.00000 0.00000 -0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D98 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D116 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.096657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755242 -1.554337 2.612633 2 9 0 -3.554123 -0.918806 1.742585 3 9 0 -6.940518 -0.985299 -1.485716 4 8 0 -0.784106 0.303360 -1.225282 5 7 0 -2.199514 2.004266 0.782293 6 7 0 1.568161 -1.038728 0.239120 7 7 0 -1.991313 2.741591 -0.328005 8 7 0 -3.824431 3.467251 0.764451 9 7 0 8.693721 0.786682 -1.728555 10 6 0 -1.506142 -0.181063 -0.118997 11 6 0 -0.868121 -1.540037 0.288642 12 6 0 -1.384196 0.833185 1.043697 13 6 0 -2.976519 -0.397989 -0.489640 14 6 0 -0.782405 -2.491836 -0.907149 15 6 0 0.497512 -1.352322 0.898687 16 6 0 -3.934372 -0.761395 0.455029 17 6 0 -3.421636 -0.240869 -1.802850 18 6 0 2.667410 -0.934146 1.067759 19 6 0 -5.270287 -0.964724 0.156644 20 6 0 -4.753914 -0.436069 -2.156052 21 6 0 -3.301444 2.439483 1.411891 22 6 0 2.413743 -1.175971 2.390437 23 6 0 -5.653360 -0.794686 -1.165217 24 6 0 3.972012 -0.574264 0.481002 25 6 0 -2.989442 3.607829 -0.293959 26 6 0 5.156449 -0.667225 1.223922 27 6 0 4.031465 -0.129900 -0.846073 28 6 0 6.373279 -0.316054 0.661464 29 6 0 5.243978 0.222268 -1.419676 30 6 0 6.418320 0.130981 -0.664624 31 6 0 7.678739 0.494199 -1.254054 32 1 0 -1.521180 -1.971797 1.054355 33 1 0 -0.339245 1.142149 1.125878 34 1 0 -1.713664 0.407230 1.991286 35 1 0 -0.121848 -2.072962 -1.666957 36 1 0 -1.771657 -2.649969 -1.342620 37 1 0 -0.383937 -3.456911 -0.587185 38 1 0 -1.023635 1.239275 -1.343942 39 1 0 -2.696337 0.033196 -2.559903 40 1 0 -5.980227 -1.242408 0.925433 41 1 0 -5.096595 -0.315095 -3.176466 42 1 0 -3.669038 1.986749 2.322307 43 1 0 3.092692 -1.145292 3.229629 44 1 0 -3.111422 4.364583 -1.055440 45 1 0 5.134143 -1.027959 2.246489 46 1 0 3.114024 -0.062604 -1.418722 47 1 0 7.288008 -0.391142 1.238467 48 1 0 5.287330 0.568396 -2.446234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442016 0.000000 3 F 8.737562 4.679105 0.000000 4 O 4.533235 4.239684 6.295226 0.000000 5 N 4.974373 3.361766 6.046361 2.987778 0.000000 6 N 2.561299 5.339717 8.681908 3.078772 4.873420 7 N 5.886078 4.486449 6.302748 2.864860 1.348984 8 N 7.043119 4.501923 5.882045 4.817968 2.186549 9 N 9.345894 12.843955 15.736210 9.503478 11.244974 10 C 3.802833 2.864259 5.661021 1.407078 2.463484 11 C 2.834862 3.116807 6.350598 2.386869 3.818165 12 C 3.569176 2.875152 6.370049 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827080 14 C 3.953748 4.144628 6.366063 2.813243 5.007729 15 C 1.744949 4.161231 7.819486 2.982461 4.307456 16 C 5.222690 1.351728 3.585183 3.725765 3.281115 17 C 6.218360 3.612100 3.610718 2.754330 3.635543 18 C 2.535283 6.258043 9.941587 4.324630 5.692338 19 C 6.533492 2.337207 2.342529 4.862467 4.316941 20 C 7.371680 4.107543 2.352072 4.143967 4.595004 21 C 5.817996 3.383978 5.776514 4.225482 1.341662 22 C 1.715563 6.008433 10.127345 5.048573 5.829423 23 C 7.477927 3.588525 1.340086 4.991888 4.853450 24 C 3.981457 7.638914 11.095956 5.128576 6.695321 25 C 7.008487 4.995678 6.174797 4.080488 2.086557 26 C 4.699586 8.729626 12.400803 6.498525 7.838501 27 C 4.972454 8.053861 11.023850 4.849870 6.784640 28 C 6.074763 10.004271 13.502424 7.427762 8.882076 29 C 6.290039 9.418520 12.244367 6.031763 7.964280 30 C 6.756564 10.312435 13.430518 7.226271 8.936992 31 C 8.190395 11.711260 14.695756 8.465045 10.198377 32 H 2.790089 2.390672 6.065836 3.303992 4.042676 33 H 3.267932 3.868242 7.411023 2.535630 2.078917 34 H 3.213925 2.281997 6.430294 3.349803 2.061125 35 H 4.399221 4.973688 6.907251 2.506106 5.190309 36 H 4.819714 3.961389 5.432194 3.116277 5.134221 37 H 3.893115 4.681868 7.064346 3.834963 5.915762 38 H 5.159763 4.537327 6.322842 0.973340 2.547308 39 H 6.417849 4.489266 4.494917 2.347515 3.911805 40 H 6.950575 2.580395 2.608046 5.832208 4.985496 41 H 8.324264 5.190448 2.589954 4.773590 5.426259 42 H 5.674313 2.965052 5.834097 4.872578 2.128720 43 H 2.451872 6.814892 11.087172 6.080658 6.626962 44 H 7.964889 5.994925 6.593053 4.683885 3.127289 45 H 4.425597 8.703551 12.638379 6.989369 8.069745 46 H 4.903156 7.429073 10.097013 3.920047 6.111473 47 H 6.776311 10.866663 14.499143 8.468259 9.795874 48 H 7.116035 9.895922 12.363528 6.198654 8.278765 6 7 8 9 10 6 N 0.000000 7 N 5.223246 0.000000 8 N 7.046976 2.253966 0.000000 9 N 7.614294 10.952313 13.042418 0.000000 10 C 3.211725 2.970014 4.411932 10.371327 0.000000 11 C 2.487817 4.469246 5.834304 10.045473 1.555652 12 C 3.587173 2.427380 3.601532 10.452366 1.547717 13 C 4.647124 3.294499 4.151118 11.795459 1.531810 14 C 2.991758 5.402372 6.896296 10.060832 2.546498 15 C 1.296017 4.945619 6.474990 8.868798 2.534197 16 C 5.513747 4.081609 4.241377 12.908653 2.561756 17 C 5.450165 3.621610 4.528072 12.159081 2.551089 18 C 1.380554 6.096139 7.849095 6.862728 4.403869 19 C 6.839346 4.972256 4.701312 14.199117 3.854723 20 C 6.787391 4.590342 4.962780 13.509876 3.842218 21 C 6.098065 2.198853 1.322498 12.509122 3.526187 22 C 2.315601 6.491667 7.944694 7.762488 4.759475 23 C 7.360848 5.159144 5.023217 14.444957 4.320940 24 C 2.460230 6.870999 8.786280 5.387843 5.524923 25 C 6.530422 1.322040 1.355434 12.104265 4.072653 26 C 3.739473 8.069635 9.897536 4.831486 6.813949 27 C 2.841035 6.692362 8.789106 4.832755 5.585370 28 C 4.877478 8.960728 10.877376 3.508941 7.919130 29 C 4.225322 7.738745 9.876050 3.509230 6.886114 30 C 5.070406 8.811954 10.866780 2.596025 7.949351 31 C 6.474457 9.970870 12.051403 1.157967 9.279352 32 H 3.328551 4.934367 5.913735 10.940657 2.140960 33 H 3.029977 2.720537 4.205146 9.479906 2.159225 34 H 3.991398 3.302339 3.914612 11.058701 2.200556 35 H 2.749345 5.335505 7.093294 9.267989 2.809222 36 H 4.031424 5.490594 6.787784 11.021962 2.768257 37 H 3.215754 6.408764 7.849072 10.085370 3.494241 38 H 3.796418 2.055598 4.153752 9.735490 1.936664 39 H 5.212436 3.579641 4.910871 11.445187 2.724058 40 H 7.582260 5.775360 5.182109 15.049439 4.715371 41 H 7.523885 5.205750 5.608509 13.909822 4.717778 42 H 6.396986 3.226252 2.154750 13.064741 3.916312 43 H 3.358377 7.322003 8.671750 7.725777 5.769949 44 H 7.264307 2.101882 2.150719 12.353779 4.910881 45 H 4.092172 8.462249 10.132097 5.635999 7.099728 46 H 2.467985 5.926014 8.085065 5.652460 4.800964 47 H 5.842492 9.918349 11.772773 3.488053 8.900782 48 H 4.860679 7.885957 10.086429 3.488009 7.220041 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530298 0.000000 14 C 1.530746 3.901758 3.061478 0.000000 15 C 1.507429 2.887610 3.860971 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845108 4.493064 17 C 3.547199 3.661637 1.395470 3.582552 4.888082 18 C 3.670709 4.420356 5.879362 4.269413 2.216285 19 C 4.441563 4.372762 2.449539 4.858479 5.828238 20 C 4.721723 4.817094 2.436700 4.643148 6.143974 21 C 4.797847 2.528162 3.431130 6.003451 5.391960 22 C 3.914168 4.502750 6.160765 4.777126 2.434823 23 C 5.056458 5.074940 2.789130 5.164603 6.511826 24 C 4.939292 5.566552 7.018212 5.311169 3.584967 25 C 5.598211 3.473441 4.010616 6.515592 6.179349 26 C 6.158895 6.712954 8.315886 6.568154 4.720258 27 C 5.223218 5.816197 7.022162 5.362445 4.126418 28 C 7.353571 7.851450 9.420748 7.641883 5.971161 29 C 6.586488 7.097473 8.296160 6.629203 5.512085 30 C 7.536128 8.018148 9.411346 7.667360 6.300801 31 C 8.920024 9.355819 10.719835 8.979293 7.721007 32 H 1.095088 2.808345 2.641743 2.159567 2.117332 33 H 2.859160 1.092764 3.455016 4.187533 2.640864 34 H 2.721358 1.089914 2.897961 4.203897 3.029702 35 H 2.159931 4.169755 3.512941 1.090458 2.735956 36 H 2.170102 4.239929 2.692709 1.092365 3.443322 37 H 2.162385 4.697362 4.010985 1.092027 2.722877 38 H 3.227088 2.448619 2.687792 3.764329 3.749620 39 H 3.732512 3.917604 2.133169 3.573586 4.907359 40 H 5.160205 5.044360 3.426038 5.651264 6.478726 41 H 5.602451 5.736743 3.423540 5.338561 6.998338 42 H 4.941574 2.861129 3.751481 6.230551 5.525959 43 H 4.949067 5.360522 7.157287 5.826018 3.494441 44 H 6.457825 4.456507 4.797961 7.242706 7.037472 45 H 6.334237 6.884716 8.582896 6.862500 4.839435 46 H 4.577704 5.205759 6.170121 4.620068 3.725573 47 H 8.291234 8.760367 10.408983 8.610931 6.866597 48 H 7.057947 7.533857 8.547127 6.969611 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632407 6.767386 0.000000 19 C 1.383851 2.789462 7.989876 0.000000 20 C 2.755944 1.392055 8.106608 2.427897 0.000000 21 C 3.400266 4.187278 6.864913 4.128028 4.807150 22 C 6.649530 7.246359 1.368322 8.004922 8.520171 23 C 2.362461 2.386186 8.616313 1.386713 1.385411 24 C 7.908641 7.745525 1.475054 9.256228 9.116739 25 C 4.532549 4.156444 7.381314 5.129673 4.788932 26 C 9.123765 9.106408 2.508176 10.485438 10.473440 27 C 8.096062 7.515082 2.483990 9.392815 8.887782 28 C 10.319333 10.100439 3.778965 11.672543 11.478990 29 C 9.419354 8.686437 3.763419 10.697828 10.046567 30 C 10.451229 9.912546 4.266728 11.768542 11.285597 31 C 11.805161 11.138215 5.704769 13.107090 12.499994 32 H 2.765459 3.843367 4.315227 3.984456 4.807884 33 H 4.122918 4.471165 3.654361 5.449174 5.722860 34 H 2.942332 4.211018 4.673971 4.230572 5.211015 35 H 4.556136 3.776722 4.068850 5.573162 4.937070 36 H 3.387564 2.956013 5.334725 4.162723 3.802221 37 H 4.577948 4.587852 4.291143 5.535404 5.539271 38 H 3.963757 2.855141 4.915677 5.014323 4.169086 39 H 3.354686 1.083650 6.547173 3.873072 2.148703 40 H 2.153642 3.872079 8.654301 1.082662 3.413147 41 H 3.838971 2.167445 8.869974 3.400266 1.083194 42 H 3.333081 4.694722 7.089153 3.995659 5.206026 43 H 7.564749 8.281323 2.213398 8.911524 9.543468 44 H 5.406886 4.676007 8.122771 5.876339 5.191858 45 H 9.247614 9.498316 2.735503 10.612428 10.840035 46 H 7.326605 6.549365 2.672384 8.578594 7.911231 47 H 11.255784 11.134121 4.655525 12.617849 12.511301 48 H 9.758354 8.770117 4.633547 10.981290 10.095530 21 22 23 24 25 21 C 0.000000 22 C 6.833186 0.000000 23 C 4.757399 8.824182 0.000000 24 C 7.927950 2.536966 9.767620 0.000000 25 C 2.091005 7.699684 5.218974 8.157960 0.000000 26 C 9.012376 3.023577 11.071413 1.401236 9.323926 27 C 8.091458 3.766469 9.712859 1.400757 7.972991 28 C 10.087438 4.405307 12.173984 2.421843 10.196580 29 C 9.271357 4.947955 10.947644 2.421763 8.973208 30 C 10.203671 5.203667 12.117463 2.791818 10.036526 31 C 11.465418 6.617550 13.394550 4.229876 11.154665 32 H 4.770384 4.231084 4.836011 5.697103 5.925030 33 H 3.246460 3.814673 6.102479 4.684963 3.888323 34 H 2.643255 4.438619 5.189346 5.964160 4.134463 35 H 6.320704 4.867881 5.699417 4.859991 6.509962 36 H 5.985826 5.798789 4.305945 6.373686 6.460862 37 H 6.875727 4.679309 5.931979 5.331507 7.535595 38 H 3.771410 5.620905 5.059970 5.619238 3.252216 39 H 4.683110 7.216708 3.372613 7.354114 4.242454 40 H 4.579175 8.521114 2.162894 9.984538 5.827222 41 H 5.644758 9.388114 2.141289 9.781813 5.304553 42 H 1.081180 6.856214 4.882288 8.266489 3.151920 43 H 7.552467 1.079887 9.794438 2.941807 8.485293 44 H 3.135258 8.549810 5.752526 8.770855 1.080467 45 H 9.158539 2.728224 11.316553 2.161789 9.692112 46 H 7.445202 4.029848 8.801547 2.146367 7.210372 47 H 10.962619 5.069660 13.168885 3.406335 11.134005 48 H 9.599643 5.890137 11.099446 3.406530 9.076090 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151104 8.075786 7.530080 8.391198 33 H 5.786718 4.960827 6.884767 6.204708 7.063501 34 H 6.995838 6.430056 8.227407 7.750978 8.559167 35 H 6.180105 4.658256 7.120038 5.841346 6.973939 36 H 7.649644 6.346143 8.706520 7.581215 8.675775 37 H 6.462068 5.534601 7.555400 6.775163 7.690882 38 H 6.958599 5.260851 7.820169 6.350040 7.554633 39 H 8.744951 6.944576 9.631050 8.023994 9.310135 40 H 11.155514 10.227898 12.391002 11.559740 12.575311 41 H 11.162988 9.422659 12.094946 10.502501 11.794134 42 H 9.281123 8.591658 10.435968 9.826377 10.682716 43 H 2.917277 4.303912 4.247983 5.302291 5.277677 44 H 9.943454 8.441863 10.715208 9.332961 10.435138 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800428 0.000000 33 H 8.388801 3.331477 0.000000 34 H 9.937657 2.564110 1.782712 0.000000 35 H 8.222527 3.061683 4.264284 4.697656 0.000000 36 H 9.960101 2.503626 4.746097 4.523799 1.777639 37 H 9.003484 2.488682 4.907945 4.832005 1.774800 38 H 8.734674 4.038610 2.564729 3.506021 3.447966 39 H 10.467090 4.296959 4.513384 4.671067 3.444016 40 H 13.940348 4.520148 6.127558 4.696904 6.459947 41 H 12.944488 5.781704 6.577697 6.218652 5.487879 42 H 11.991251 4.678791 3.637625 2.535339 6.706567 43 H 6.619907 5.167469 4.629941 5.200469 5.930464 44 H 11.465029 6.865116 4.777781 5.186223 7.124148 45 H 4.587562 6.826810 5.993590 7.001240 6.635702 46 H 4.601496 5.589833 4.455500 5.929205 3.817594 47 H 2.673790 8.951768 7.780659 9.068309 8.134861 48 H 2.673132 8.066134 6.689359 8.290445 6.069864 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960526 4.799590 0.000000 39 H 3.088072 4.628138 2.393976 0.000000 40 H 4.983709 6.205683 5.989709 4.955669 0.000000 41 H 4.457560 6.227722 4.728976 2.502537 4.297242 42 H 6.207327 6.992172 4.582386 5.347755 4.209549 43 H 6.843347 5.656731 6.599081 8.271661 9.361443 44 H 7.147125 8.296638 3.769567 4.603978 6.602442 45 H 7.950012 6.661736 7.479958 9.248993 11.194660 46 H 5.529026 4.944543 4.338283 5.922142 9.465326 47 H 9.687199 8.461128 8.854970 10.690876 13.299199 48 H 7.836143 7.198780 6.441538 8.002394 11.899790 41 42 43 44 45 41 H 0.000000 42 H 6.129675 0.000000 43 H 10.430326 7.506924 0.000000 44 H 5.508090 4.168238 9.338714 0.000000 45 H 11.601061 9.305386 2.268888 10.390938 0.000000 46 H 8.400457 8.012807 4.772823 7.647753 4.294946 47 H 13.148224 11.264365 4.704694 11.663064 2.461865 48 H 10.446994 10.245352 6.322072 9.321179 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893967 0.0617842 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9860783795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003168 -0.000001931 2 9 0.000000400 -0.000002413 -0.000000348 3 9 -0.000000222 0.000001268 0.000000237 4 8 -0.000000269 0.000001406 0.000000637 5 7 -0.000000026 -0.000001152 0.000002993 6 7 0.000000103 -0.000000189 -0.000001466 7 7 -0.000000300 0.000000178 0.000003848 8 7 -0.000000106 -0.000001230 0.000005110 9 7 -0.000000405 0.000002763 -0.000000576 10 6 -0.000000027 0.000000005 0.000000181 11 6 0.000000162 -0.000000430 -0.000001602 12 6 0.000000126 -0.000001407 0.000001401 13 6 -0.000000078 0.000000343 0.000000190 14 6 0.000000013 0.000001038 -0.000002791 15 6 0.000000275 -0.000001081 -0.000001652 16 6 0.000000153 -0.000000872 -0.000000086 17 6 -0.000000307 0.000001911 0.000000499 18 6 0.000000258 -0.000001116 -0.000001546 19 6 0.000000107 -0.000000609 -0.000000055 20 6 -0.000000375 0.000002251 0.000000486 21 6 0.000000116 -0.000002001 0.000003730 22 6 0.000000550 -0.000002780 -0.000001772 23 6 -0.000000170 0.000000966 0.000000222 24 6 0.000000137 -0.000000305 -0.000001357 25 6 -0.000000348 0.000000118 0.000005070 26 6 0.000000278 -0.000001142 -0.000001692 27 6 -0.000000159 0.000001321 -0.000000801 28 6 0.000000153 -0.000000354 -0.000001472 29 6 -0.000000312 0.000002130 -0.000000632 30 6 -0.000000162 0.000001281 -0.000000938 31 6 -0.000000229 0.000002102 -0.000000776 32 1 0.000000351 -0.000001428 -0.000002012 33 1 0.000000126 -0.000001423 0.000001576 34 1 0.000000349 -0.000002577 0.000000919 35 1 -0.000000165 0.000002003 -0.000002399 36 1 -0.000000053 0.000001487 -0.000002789 37 1 0.000000150 0.000000662 -0.000004042 38 1 -0.000000347 0.000001549 0.000001811 39 1 -0.000000497 0.000002895 0.000000667 40 1 0.000000264 -0.000001606 -0.000000270 41 1 -0.000000590 0.000003471 0.000000690 42 1 0.000000300 -0.000003132 0.000003235 43 1 0.000000696 -0.000003739 -0.000001877 44 1 -0.000000541 0.000001033 0.000006036 45 1 0.000000508 -0.000002382 -0.000002132 46 1 -0.000000271 0.000001955 -0.000000560 47 1 0.000000267 -0.000000983 -0.000001764 48 1 -0.000000510 0.000003383 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006036 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000023 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 75 125 DE= -3.64D-12 DEPred=-3.10D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00187 0.00263 0.00388 0.00478 0.00596 Eigenvalues --- 0.00684 0.00953 0.01337 0.01518 0.01532 Eigenvalues --- 0.01640 0.01838 0.01948 0.02087 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02213 0.02238 0.02264 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02522 0.02709 0.02803 0.03044 0.04127 Eigenvalues --- 0.04901 0.05216 0.05343 0.05639 0.05716 Eigenvalues --- 0.05749 0.05867 0.06929 0.07108 0.07283 Eigenvalues --- 0.07858 0.08505 0.08754 0.09266 0.12381 Eigenvalues --- 0.14524 0.14866 0.15459 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16352 0.17268 Eigenvalues --- 0.17591 0.19458 0.20747 0.21143 0.22042 Eigenvalues --- 0.22503 0.22751 0.23307 0.23921 0.24114 Eigenvalues --- 0.24298 0.24599 0.24921 0.24980 0.25200 Eigenvalues --- 0.25315 0.25862 0.25992 0.27152 0.27994 Eigenvalues --- 0.28401 0.29212 0.29755 0.31169 0.31719 Eigenvalues --- 0.32686 0.33944 0.34185 0.34302 0.34572 Eigenvalues --- 0.34579 0.34683 0.34797 0.35175 0.35307 Eigenvalues --- 0.35472 0.35537 0.35543 0.35596 0.35662 Eigenvalues --- 0.35721 0.35771 0.36003 0.36110 0.36536 Eigenvalues --- 0.37040 0.40495 0.40993 0.42343 0.42599 Eigenvalues --- 0.43082 0.43528 0.44521 0.45936 0.46383 Eigenvalues --- 0.46839 0.47042 0.47363 0.47566 0.47667 Eigenvalues --- 0.48095 0.49854 0.50021 0.50370 0.52663 Eigenvalues --- 0.52924 0.53292 0.55073 0.56576 0.60819 Eigenvalues --- 0.63986 0.67272 1.30329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.47270224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87288280D-03 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 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 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2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000024 0.000004 NO Predicted change in Energy=-7.142587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554362 2.612627 2 9 0 -3.554116 -0.918787 1.742593 3 9 0 -6.940528 -0.985294 -1.485691 4 8 0 -0.784110 0.303342 -1.225300 5 7 0 -2.199499 2.004266 0.782274 6 7 0 1.568157 -1.038732 0.239118 7 7 0 -1.991307 2.741579 -0.328034 8 7 0 -3.824400 3.467268 0.764445 9 7 0 8.693713 0.786723 -1.728533 10 6 0 -1.506141 -0.181071 -0.119007 11 6 0 -0.868124 -1.540046 0.288638 12 6 0 -1.384183 0.833184 1.043679 13 6 0 -2.976522 -0.397994 -0.489641 14 6 0 -0.782411 -2.491849 -0.907150 15 6 0 0.497508 -1.352333 0.898683 16 6 0 -3.934372 -0.761386 0.455037 17 6 0 -3.421644 -0.240884 -1.802850 18 6 0 2.667406 -0.934155 1.067759 19 6 0 -5.270289 -0.964711 0.156661 20 6 0 -4.753924 -0.436081 -2.156043 21 6 0 -3.301413 2.439501 1.411887 22 6 0 2.413739 -1.175992 2.390434 23 6 0 -5.653367 -0.794685 -1.165200 24 6 0 3.972007 -0.574264 0.481005 25 6 0 -2.989427 3.607828 -0.293979 26 6 0 5.156446 -0.667250 1.223918 27 6 0 4.031457 -0.129866 -0.846058 28 6 0 6.373276 -0.316069 0.661465 29 6 0 5.243969 0.222313 -1.419656 30 6 0 6.418313 0.131001 -0.664611 31 6 0 7.678731 0.494230 -1.254035 32 1 0 -1.521185 -1.971800 1.054352 33 1 0 -0.339231 1.142143 1.125851 34 1 0 -1.713647 0.407236 1.991273 35 1 0 -0.121849 -2.072982 -1.666958 36 1 0 -1.771662 -2.649978 -1.342623 37 1 0 -0.383951 -3.456926 -0.587180 38 1 0 -1.023637 1.239257 -1.343965 39 1 0 -2.696348 0.033170 -2.559909 40 1 0 -5.980226 -1.242384 0.925455 41 1 0 -5.096610 -0.315116 -3.176457 42 1 0 -3.668997 1.986779 2.322312 43 1 0 3.092689 -1.145318 3.229627 44 1 0 -3.111411 4.364576 -1.055466 45 1 0 5.134143 -1.028011 2.246476 46 1 0 3.114013 -0.062551 -1.418702 47 1 0 7.288006 -0.391175 1.238462 48 1 0 5.287319 0.568468 -2.446205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442010 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533248 4.239684 6.295226 0.000000 5 N 4.974384 3.361761 6.046362 2.987779 0.000000 6 N 2.561299 5.339710 8.681909 3.078773 4.873406 7 N 5.886095 4.486440 6.302741 2.864859 1.348984 8 N 7.043127 4.501922 5.882064 4.817975 2.186549 9 N 9.345893 12.843940 15.736216 9.503474 11.244937 10 C 3.802840 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116809 6.350597 2.386869 3.818165 12 C 3.569187 2.875150 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953742 4.144637 6.366069 2.813240 5.007729 15 C 1.744948 4.161226 7.819485 2.982466 4.307453 16 C 5.222686 1.351728 3.585183 3.725765 3.281113 17 C 6.218361 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258033 9.941585 4.324636 5.692326 19 C 6.533486 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595008 21 C 5.818001 3.383980 5.776533 4.225488 1.341662 22 C 1.715563 6.008424 10.127341 5.048585 5.829424 23 C 7.477922 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638902 11.095957 5.128578 6.695301 25 C 7.008501 4.995672 6.174800 4.080491 2.086557 26 C 4.699586 8.729616 12.400803 6.498533 7.838493 27 C 4.972454 8.053846 11.023853 4.849864 6.784599 28 C 6.074763 10.004260 13.502426 7.427767 8.882061 29 C 6.290038 9.418505 12.244372 6.031756 7.964236 30 C 6.756563 10.312421 13.430522 7.226270 8.936961 31 C 8.190394 11.711245 14.695761 8.465043 10.198343 32 H 2.790086 2.390674 6.065830 3.303992 4.042677 33 H 3.267951 3.868241 7.411024 2.535630 2.078918 34 H 3.213929 2.281996 6.430296 3.349802 2.061125 35 H 4.399215 4.973696 6.907265 2.506106 5.190310 36 H 4.819710 3.961404 5.432202 3.116267 5.134221 37 H 3.893105 4.681874 7.064347 3.834962 5.915762 38 H 5.159779 4.537325 6.322841 0.973340 2.547309 39 H 6.417852 4.489265 4.494917 2.347515 3.911811 40 H 6.950566 2.580395 2.608046 5.832207 4.985493 41 H 8.324263 5.190448 2.589954 4.773590 5.426264 42 H 5.674312 2.965061 5.834126 4.872585 2.128720 43 H 2.451872 6.814881 11.087167 6.080671 6.626965 44 H 7.964905 5.994918 6.593052 4.683887 3.127289 45 H 4.425597 8.703544 12.638377 6.989381 8.069751 46 H 4.903155 7.429056 10.097017 3.920032 6.111419 47 H 6.776311 10.866653 14.499144 8.468267 9.795866 48 H 7.116034 9.895905 12.363535 6.198641 8.278709 6 7 8 9 10 6 N 0.000000 7 N 5.223237 0.000000 8 N 7.046962 2.253966 0.000000 9 N 7.614295 10.952284 13.042370 0.000000 10 C 3.211720 2.970011 4.411938 10.371317 0.000000 11 C 2.487817 4.469244 5.834308 10.045474 1.555652 12 C 3.587157 2.427380 3.601532 10.452335 1.547717 13 C 4.647122 3.294493 4.151130 11.795456 1.531810 14 C 2.991763 5.402368 6.896304 10.060846 2.546498 15 C 1.296017 4.945620 6.474988 8.868799 2.534197 16 C 5.513743 4.081601 4.241385 12.908646 2.561756 17 C 5.450166 3.621607 4.528091 12.159086 2.551089 18 C 1.380554 6.096136 7.849081 6.862728 4.403867 19 C 6.839344 4.972247 4.701323 14.199113 3.854723 20 C 6.787392 4.590338 4.962802 13.509884 3.842218 21 C 6.098049 2.198853 1.322498 12.509075 3.526193 22 C 2.315602 6.491677 7.944690 7.762487 4.759478 23 C 7.360848 5.159137 5.023235 14.444961 4.320940 24 C 2.460231 6.870988 8.786255 5.387843 5.524918 25 C 6.530412 1.322040 1.355434 12.104228 4.072654 26 C 3.739472 8.069638 9.897523 4.831486 6.813948 27 C 2.841037 6.692327 8.789060 4.832755 5.585358 28 C 4.877478 8.960724 10.877354 3.508941 7.919127 29 C 4.225324 7.738706 9.875999 3.509230 6.886102 30 C 5.070406 8.811930 10.866741 2.596025 7.949343 31 C 6.474458 9.970843 12.051359 1.157967 9.279343 32 H 3.328551 4.934365 5.913739 10.940659 2.140959 33 H 3.029957 2.720540 4.205143 9.479868 2.159224 34 H 3.991379 3.302339 3.914612 11.058666 2.200556 35 H 2.749349 5.335503 7.093305 9.268000 2.809224 36 H 4.031428 5.490585 6.787796 11.021974 2.768255 37 H 3.215767 6.408761 7.849079 10.085396 3.494241 38 H 3.796417 2.055596 4.153758 9.735480 1.936664 39 H 5.212439 3.579641 4.910892 11.445196 2.724058 40 H 7.582257 5.775350 5.182117 15.049432 4.715371 41 H 7.523888 5.205747 5.608535 13.909836 4.717778 42 H 6.396968 3.226252 2.154750 13.064688 3.916320 43 H 3.358377 7.322017 8.671747 7.725775 5.769953 44 H 7.264299 2.101882 2.150719 12.353745 4.910881 45 H 4.092170 8.462266 10.132099 5.636000 7.099732 46 H 2.467989 5.925960 8.085007 5.652460 4.800946 47 H 5.842491 9.918353 11.772759 3.488053 8.900781 48 H 4.860681 7.885903 10.086364 3.488009 7.220025 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887606 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845116 4.493061 17 C 3.547197 3.661639 1.395470 3.582552 4.888083 18 C 3.670709 4.420344 5.879361 4.269416 2.216285 19 C 4.441563 4.372762 2.449539 4.858487 5.828236 20 C 4.721721 4.817096 2.436700 4.643150 6.143973 21 C 4.797851 2.528162 3.431142 6.003459 5.391955 22 C 3.914168 4.502750 6.160765 4.777124 2.434823 23 C 5.056457 5.074942 2.789130 5.164608 6.511824 24 C 4.939292 5.566532 7.018210 5.311176 3.584967 25 C 5.598212 3.473441 4.010618 6.515594 6.179349 26 C 6.158894 6.712944 8.315886 6.568153 4.720256 27 C 5.223221 5.816161 7.022157 5.362464 4.126420 28 C 7.353570 7.851436 9.420747 7.641886 5.971161 29 C 6.586491 7.097435 8.296154 6.629223 5.512086 30 C 7.536130 8.018121 9.411343 7.667372 6.300801 31 C 8.920026 9.355790 10.719831 8.979305 7.721008 32 H 1.095088 2.808348 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187529 2.640861 34 H 2.721357 1.089914 2.897962 4.203897 3.029693 35 H 2.159931 4.169753 3.512950 1.090458 2.735955 36 H 2.170102 4.239928 2.692712 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764326 3.749625 39 H 3.732509 3.917607 2.133169 3.573582 4.907360 40 H 5.160206 5.044360 3.426037 5.651274 6.478723 41 H 5.602448 5.736746 3.423540 5.338561 6.998338 42 H 4.941580 2.861129 3.751499 6.230563 5.525953 43 H 4.949067 5.360524 7.157287 5.826016 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037474 45 H 6.334234 6.884718 8.582898 6.862491 4.839433 46 H 4.577709 5.205712 6.170113 4.620097 3.725575 47 H 8.291233 8.760358 10.408983 8.610930 6.866596 48 H 7.057951 7.533811 8.547120 6.969638 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632401 6.767389 0.000000 19 C 1.383851 2.789462 7.989871 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400276 4.187297 6.864895 4.128041 4.807171 22 C 6.649525 7.246362 1.368322 8.004916 8.520172 23 C 2.362461 2.386186 8.616312 1.386713 1.385411 24 C 7.908635 7.745528 1.475054 9.256224 9.116742 25 C 4.532546 4.156451 7.381307 5.129671 4.788939 26 C 9.123761 9.106412 2.508176 10.485434 10.473444 27 C 8.096054 7.515084 2.483990 9.392811 8.887787 28 C 10.319327 10.100443 3.778965 11.672539 11.478996 29 C 9.419346 8.686440 3.763419 10.697823 10.046573 30 C 10.451222 9.912550 4.266727 11.768538 11.285603 31 C 11.805154 11.138219 5.704769 13.107086 12.500001 32 H 2.765457 3.843360 4.315227 3.984452 4.807876 33 H 4.122918 4.471166 3.654347 5.449174 5.722862 34 H 2.942332 4.211020 4.673953 4.230573 5.211018 35 H 4.556147 3.776731 4.068850 5.573175 4.937081 36 H 3.387576 2.956008 5.334728 4.162735 3.802220 37 H 4.577952 4.587849 4.291151 5.535408 5.539269 38 H 3.963755 2.855141 4.915682 5.014320 4.169085 39 H 3.354686 1.083650 6.547178 3.873072 2.148703 40 H 2.153642 3.872079 8.654294 1.082662 3.413147 41 H 3.838971 2.167445 8.869978 3.400266 1.083194 42 H 3.333100 4.694745 7.089130 3.995683 5.206053 43 H 7.564743 8.281326 2.213398 8.911517 9.543469 44 H 5.406881 4.676012 8.122768 5.876334 5.191862 45 H 9.247610 9.498321 2.735502 10.612423 10.840038 46 H 7.326595 6.549366 2.672384 8.578589 7.911235 47 H 11.255780 11.134127 4.655525 12.617845 12.511306 48 H 9.758345 8.770119 4.633547 10.981286 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833178 0.000000 23 C 4.757418 8.824179 0.000000 24 C 7.927923 2.536966 9.767620 0.000000 25 C 2.091005 7.699690 5.218977 8.157944 0.000000 26 C 9.012359 3.023577 11.071413 1.401236 9.323924 27 C 8.091412 3.766467 9.712860 1.400757 7.972951 28 C 10.087413 4.405307 12.173985 2.421843 10.196570 29 C 9.271306 4.947954 10.947647 2.421763 8.973164 30 C 10.203631 5.203666 12.117465 2.791818 10.036496 31 C 11.465374 6.617548 13.394553 4.229876 11.154631 32 H 4.770390 4.231082 4.836005 5.697104 5.925030 33 H 3.246457 3.814677 6.102480 4.684938 3.888324 34 H 2.643254 4.438610 5.189348 5.964135 4.134463 35 H 6.320713 4.867877 5.699430 4.859995 6.509967 36 H 5.985838 5.798788 4.305952 6.373692 6.460862 37 H 6.875733 4.679307 5.931980 5.331522 7.535597 38 H 3.771415 5.620919 5.059968 5.619238 3.252219 39 H 4.683128 7.216714 3.372613 7.354120 4.242465 40 H 4.579185 8.521105 2.162894 9.984531 5.827217 41 H 5.644780 9.388117 2.141289 9.781820 5.304563 42 H 1.081180 6.856198 4.882316 8.266456 3.151920 43 H 7.552459 1.079887 9.794434 2.941806 8.485300 44 H 3.135258 8.549820 5.752525 8.770843 1.080467 45 H 9.158536 2.728226 11.316552 2.161789 9.692125 46 H 7.445146 4.029846 8.801548 2.146367 7.210316 47 H 10.962601 5.069660 13.168886 3.406335 11.134004 48 H 9.599581 5.890135 11.099449 3.406530 9.076029 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151107 8.075786 7.530083 8.391200 33 H 5.786707 4.960780 6.884750 6.204661 7.063466 34 H 6.995822 6.430019 8.227386 7.750939 8.559135 35 H 6.180101 4.658275 7.120038 5.841365 6.973949 36 H 7.649643 6.346159 8.706522 7.581232 8.675785 37 H 6.462071 5.534634 7.555409 6.775197 7.690904 38 H 6.958608 5.260835 7.820173 6.350023 7.554626 39 H 8.744959 6.944582 9.631058 8.024000 9.310143 40 H 11.155507 10.227891 12.390995 11.559734 12.575304 41 H 11.162995 9.422668 12.094954 10.502512 11.794144 42 H 9.281098 8.591609 10.435936 9.826323 10.682670 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943457 8.441826 10.715203 9.332918 10.435112 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388764 3.331482 0.000000 34 H 9.937624 2.564113 1.782712 0.000000 35 H 8.222538 3.061683 4.264278 4.697654 0.000000 36 H 9.960112 2.503628 4.746094 4.523802 1.777639 37 H 9.003509 2.488680 4.907944 4.832004 1.774800 38 H 8.734665 4.038609 2.564730 3.506022 3.447966 39 H 10.467098 4.296951 4.513385 4.671068 3.444021 40 H 13.940342 4.520145 6.127557 4.696905 6.459960 41 H 12.944500 5.781696 6.577699 6.218655 5.487889 42 H 11.991201 4.678800 3.637619 2.535338 6.706578 43 H 6.619904 5.167468 4.629948 5.200462 5.930460 44 H 11.464998 6.865116 4.777783 5.186223 7.124153 45 H 4.587562 6.826806 5.993595 7.001234 6.635689 46 H 4.601496 5.589838 4.455438 5.929159 3.817626 47 H 2.673790 8.951767 7.780649 9.068293 8.134857 48 H 2.673132 8.066138 6.689301 8.290400 6.069891 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960516 4.799589 0.000000 39 H 3.088059 4.628132 2.393977 0.000000 40 H 4.983725 6.205688 5.989707 4.955669 0.000000 41 H 4.457556 6.227718 4.728975 2.502537 4.297242 42 H 6.207346 6.992181 4.582392 5.347777 4.209571 43 H 6.843346 5.656728 6.599097 8.271668 9.361432 44 H 7.147122 8.296639 3.769569 4.603987 6.602435 45 H 7.950003 6.661725 7.479975 9.249001 11.194653 46 H 5.529050 4.944589 4.338253 5.922146 9.465320 47 H 9.687197 8.461130 8.854979 10.690885 13.299193 48 H 7.836166 7.198824 6.441510 8.002400 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.430329 7.506906 0.000000 44 H 5.508097 4.168238 9.338726 0.000000 45 H 11.601065 9.305374 2.268894 10.390956 0.000000 46 H 8.400466 8.012750 4.772819 7.647699 4.294946 47 H 13.148232 11.264339 4.704695 11.663069 2.461865 48 H 10.447007 10.245290 6.322067 9.321119 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617843 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862519312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2836 2643. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000623 -0.000003174 -0.000001922 2 9 0.000000430 -0.000002418 -0.000000295 3 9 -0.000000192 0.000001263 0.000000235 4 8 -0.000000198 0.000001367 0.000000627 5 7 0.000000140 -0.000001212 0.000003144 6 7 0.000000087 -0.000000163 -0.000001447 7 7 -0.000000339 0.000000314 0.000003830 8 7 -0.000000078 -0.000001319 0.000005058 9 7 -0.000000456 0.000002739 -0.000000553 10 6 -0.000000033 0.000000017 0.000000159 11 6 0.000000189 -0.000000423 -0.000001638 12 6 0.000000138 -0.000001497 0.000001406 13 6 -0.000000033 0.000000355 0.000000211 14 6 0.000000023 0.000001046 -0.000002765 15 6 0.000000329 -0.000001074 -0.000001665 16 6 0.000000076 -0.000000881 -0.000000077 17 6 -0.000000341 0.000001922 0.000000434 18 6 0.000000245 -0.000001191 -0.000001552 19 6 0.000000098 -0.000000617 -0.000000081 20 6 -0.000000400 0.000002247 0.000000482 21 6 -0.000000042 -0.000001911 0.000003619 22 6 0.000000506 -0.000002737 -0.000001772 23 6 -0.000000162 0.000000983 0.000000241 24 6 0.000000158 -0.000000290 -0.000001327 25 6 -0.000000367 0.000000162 0.000005072 26 6 0.000000314 -0.000001127 -0.000001694 27 6 -0.000000144 0.000001349 -0.000000852 28 6 0.000000113 -0.000000330 -0.000001521 29 6 -0.000000280 0.000002106 -0.000000616 30 6 -0.000000166 0.000001277 -0.000000930 31 6 -0.000000221 0.000002108 -0.000000788 32 1 0.000000325 -0.000001432 -0.000001984 33 1 0.000000133 -0.000001432 0.000001559 34 1 0.000000344 -0.000002588 0.000000957 35 1 -0.000000161 0.000002006 -0.000002412 36 1 -0.000000055 0.000001479 -0.000002791 37 1 0.000000149 0.000000661 -0.000004052 38 1 -0.000000382 0.000001548 0.000001826 39 1 -0.000000503 0.000002906 0.000000658 40 1 0.000000273 -0.000001609 -0.000000268 41 1 -0.000000578 0.000003476 0.000000696 42 1 0.000000311 -0.000003147 0.000003248 43 1 0.000000704 -0.000003732 -0.000001879 44 1 -0.000000546 0.000001035 0.000006057 45 1 0.000000502 -0.000002389 -0.000002109 46 1 -0.000000278 0.000001937 -0.000000572 47 1 0.000000265 -0.000000977 -0.000001744 48 1 -0.000000517 0.000003368 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001653 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 0.000000022 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 75 126 DE= -1.50D-11 DEPred=-7.14D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00192 0.00266 0.00387 0.00480 0.00595 Eigenvalues --- 0.00685 0.00953 0.01339 0.01517 0.01532 Eigenvalues --- 0.01640 0.01838 0.01947 0.02087 0.02108 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02213 0.02238 0.02264 Eigenvalues --- 0.02273 0.02280 0.02284 0.02318 0.02500 Eigenvalues --- 0.02522 0.02709 0.02804 0.03045 0.04126 Eigenvalues --- 0.04901 0.05217 0.05343 0.05639 0.05716 Eigenvalues --- 0.05749 0.05867 0.06928 0.07108 0.07282 Eigenvalues --- 0.07857 0.08504 0.08749 0.09264 0.12380 Eigenvalues --- 0.14496 0.14861 0.15458 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16354 0.17266 Eigenvalues --- 0.17585 0.19439 0.20737 0.21144 0.22042 Eigenvalues --- 0.22504 0.22752 0.23306 0.23922 0.24113 Eigenvalues --- 0.24297 0.24599 0.24921 0.24980 0.25200 Eigenvalues --- 0.25315 0.25861 0.25992 0.27152 0.27994 Eigenvalues --- 0.28397 0.29206 0.29752 0.31168 0.31710 Eigenvalues --- 0.32685 0.33942 0.34184 0.34301 0.34572 Eigenvalues --- 0.34579 0.34683 0.34796 0.35164 0.35308 Eigenvalues --- 0.35472 0.35537 0.35541 0.35595 0.35662 Eigenvalues --- 0.35721 0.35771 0.36003 0.36110 0.36531 Eigenvalues --- 0.37035 0.40489 0.40940 0.42346 0.42592 Eigenvalues --- 0.43071 0.43530 0.44520 0.45938 0.46382 Eigenvalues --- 0.46839 0.47047 0.47363 0.47568 0.47671 Eigenvalues --- 0.48085 0.49862 0.49990 0.50369 0.52668 Eigenvalues --- 0.52922 0.53294 0.55073 0.56576 0.60816 Eigenvalues --- 0.63986 0.67238 1.30323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.31930384D-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= 1.92380664D-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 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 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1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 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2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 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0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00387 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.729200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554362 2.612626 2 9 0 -3.554116 -0.918789 1.742592 3 9 0 -6.940528 -0.985287 -1.485692 4 8 0 -0.784108 0.303344 -1.225297 5 7 0 -2.199498 2.004265 0.782279 6 7 0 1.568157 -1.038733 0.239118 7 7 0 -1.991303 2.741583 -0.328026 8 7 0 -3.824406 3.467260 0.764444 9 7 0 8.693712 0.786721 -1.728535 10 6 0 -1.506141 -0.181071 -0.119006 11 6 0 -0.868124 -1.540046 0.288637 12 6 0 -1.384183 0.833182 1.043683 13 6 0 -2.976521 -0.397992 -0.489640 14 6 0 -0.782410 -2.491848 -0.907152 15 6 0 0.497508 -1.352334 0.898682 16 6 0 -3.934371 -0.761386 0.455036 17 6 0 -3.421643 -0.240879 -1.802850 18 6 0 2.667406 -0.934155 1.067758 19 6 0 -5.270289 -0.964709 0.156660 20 6 0 -4.753923 -0.436075 -2.156043 21 6 0 -3.301419 2.439493 1.411885 22 6 0 2.413739 -1.175992 2.390434 23 6 0 -5.653367 -0.794680 -1.165200 24 6 0 3.972007 -0.574264 0.481005 25 6 0 -2.989426 3.607827 -0.293975 26 6 0 5.156445 -0.667236 1.223922 27 6 0 4.031458 -0.129880 -0.846063 28 6 0 6.373274 -0.316055 0.661468 29 6 0 5.243970 0.222298 -1.419662 30 6 0 6.418313 0.131000 -0.664612 31 6 0 7.678731 0.494229 -1.254038 32 1 0 -1.521185 -1.971802 1.054350 33 1 0 -0.339230 1.142141 1.125856 34 1 0 -1.713647 0.407233 1.991276 35 1 0 -0.121850 -2.072979 -1.666960 36 1 0 -1.771662 -2.649977 -1.342625 37 1 0 -0.383949 -3.456924 -0.587185 38 1 0 -1.023634 1.239259 -1.343961 39 1 0 -2.696346 0.033176 -2.559907 40 1 0 -5.980226 -1.242383 0.925454 41 1 0 -5.096609 -0.315108 -3.176457 42 1 0 -3.669007 1.986767 2.322307 43 1 0 3.092688 -1.145318 3.229627 44 1 0 -3.111409 4.364576 -1.055460 45 1 0 5.134140 -1.027986 2.246483 46 1 0 3.114016 -0.062576 -1.418710 47 1 0 7.288003 -0.391151 1.238469 48 1 0 5.287321 0.568442 -2.446215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442010 0.000000 3 F 8.737556 4.679105 0.000000 4 O 4.533246 4.239684 6.295226 0.000000 5 N 4.974381 3.361761 6.046361 2.987779 0.000000 6 N 2.561299 5.339710 8.681909 3.078772 4.873406 7 N 5.886091 4.486442 6.302743 2.864860 1.348984 8 N 7.043125 4.501916 5.882049 4.817971 2.186550 9 N 9.345893 12.843940 15.736214 9.503472 11.244938 10 C 3.802838 2.864258 5.661021 1.407078 2.463484 11 C 2.834861 3.116809 6.350598 2.386869 3.818165 12 C 3.569184 2.875149 6.370050 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827080 14 C 3.953743 4.144637 6.366070 2.813239 5.007729 15 C 1.744948 4.161227 7.819485 2.982465 4.307453 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218360 3.612100 3.610718 2.754330 3.635547 18 C 2.535283 6.258033 9.941585 4.324634 5.692325 19 C 6.533486 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143967 4.595007 21 C 5.818000 3.383974 5.776520 4.225484 1.341662 22 C 1.715563 6.008423 10.127341 5.048582 5.829421 23 C 7.477922 3.588525 1.340086 4.991888 4.853450 24 C 3.981457 7.638902 11.095956 5.128576 6.695301 25 C 7.008498 4.995671 6.174794 4.080490 2.086557 26 C 4.699586 8.729614 12.400803 6.498528 7.838486 27 C 4.972454 8.053847 11.023852 4.849864 6.784607 28 C 6.074763 10.004259 13.502425 7.427763 8.882055 29 C 6.290038 9.418506 12.244371 6.031756 7.964243 30 C 6.756563 10.312421 13.430521 7.226267 8.936961 31 C 8.190395 11.711245 14.695760 8.465040 10.198343 32 H 2.790087 2.390674 6.065831 3.303992 4.042678 33 H 3.267947 3.868241 7.411023 2.535629 2.078918 34 H 3.213927 2.281995 6.430296 3.349803 2.061125 35 H 4.399217 4.973696 6.907264 2.506105 5.190309 36 H 4.819711 3.961403 5.432203 3.116269 5.134221 37 H 3.893107 4.681875 7.064349 3.834962 5.915762 38 H 5.159776 4.537325 6.322841 0.973340 2.547309 39 H 6.417852 4.489266 4.494917 2.347516 3.911811 40 H 6.950566 2.580395 2.608046 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426263 42 H 5.674313 2.965050 5.834108 4.872581 2.128720 43 H 2.451872 6.814880 11.087166 6.080668 6.626961 44 H 7.964902 5.994917 6.593048 4.683886 3.127289 45 H 4.425597 8.703541 12.638377 6.989375 8.069739 46 H 4.903155 7.429059 10.097016 3.920036 6.111433 47 H 6.776311 10.866651 14.499143 8.468262 9.795857 48 H 7.116034 9.895907 12.363533 6.198643 8.278721 6 7 8 9 10 6 N 0.000000 7 N 5.223236 0.000000 8 N 7.046962 2.253966 0.000000 9 N 7.614294 10.952281 13.042374 0.000000 10 C 3.211720 2.970013 4.411934 10.371317 0.000000 11 C 2.487817 4.469245 5.834305 10.045474 1.555652 12 C 3.587158 2.427380 3.601532 10.452336 1.547717 13 C 4.647121 3.294496 4.151121 11.795454 1.531810 14 C 2.991763 5.402370 6.896299 10.060844 2.546497 15 C 1.296017 4.945619 6.474986 8.868798 2.534197 16 C 5.513743 4.081603 4.241376 12.908645 2.561756 17 C 5.450166 3.621610 4.528080 12.159084 2.551089 18 C 1.380554 6.096133 7.849082 6.862728 4.403866 19 C 6.839344 4.972249 4.701311 14.199112 3.854723 20 C 6.787392 4.590341 4.962789 13.509881 3.842218 21 C 6.098050 2.198853 1.322498 12.509079 3.526189 22 C 2.315602 6.491672 7.944689 7.762488 4.759476 23 C 7.360848 5.159140 5.023221 14.444959 4.320940 24 C 2.460230 6.870985 8.786257 5.387843 5.524918 25 C 6.530412 1.322040 1.355434 12.104227 4.072653 26 C 3.739473 8.069627 9.897518 4.831486 6.813946 27 C 2.841036 6.692333 8.789070 4.832755 5.585359 28 C 4.877478 8.960714 10.877351 3.508941 7.919125 29 C 4.225323 7.738711 9.876009 3.509230 6.886103 30 C 5.070406 8.811928 10.866744 2.596025 7.949342 31 C 6.474457 9.970840 12.051363 1.157967 9.279342 32 H 3.328551 4.934366 5.913736 10.940659 2.140960 33 H 3.029957 2.720538 4.205145 9.479869 2.159224 34 H 3.991380 3.302339 3.914612 11.058667 2.200556 35 H 2.749349 5.335504 7.093299 9.267999 2.809224 36 H 4.031428 5.490589 6.787789 11.021973 2.768256 37 H 3.215765 6.408763 7.849075 10.085393 3.494241 38 H 3.796416 2.055598 4.153755 9.735477 1.936664 39 H 5.212439 3.579644 4.910882 11.445193 2.724058 40 H 7.582257 5.775353 5.182105 15.049432 4.715371 41 H 7.523888 5.205750 5.608520 13.909833 4.717778 42 H 6.396969 3.226252 2.154750 13.064695 3.916315 43 H 3.358377 7.322011 8.671747 7.725776 5.769951 44 H 7.264298 2.101882 2.150719 12.353743 4.910880 45 H 4.092171 8.462251 10.132089 5.635999 7.099728 46 H 2.467986 5.925975 8.085024 5.652460 4.800950 47 H 5.842491 9.918339 11.772751 3.488053 8.900778 48 H 4.860679 7.885914 10.086380 3.488009 7.220027 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887606 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845116 4.493061 17 C 3.547198 3.661638 1.395470 3.582552 4.888083 18 C 3.670709 4.420343 5.879360 4.269416 2.216285 19 C 4.441564 4.372761 2.449539 4.858488 5.828236 20 C 4.721721 4.817095 2.436700 4.643150 6.143974 21 C 4.797848 2.528162 3.431134 6.003454 5.391955 22 C 3.914168 4.502747 6.160764 4.777125 2.434822 23 C 5.056458 5.074941 2.789130 5.164609 6.511824 24 C 4.939292 5.566532 7.018209 5.311176 3.584967 25 C 5.598210 3.473441 4.010615 6.515592 6.179348 26 C 6.158895 6.712939 8.315884 6.568157 4.720257 27 C 5.223219 5.816167 7.022157 5.362458 4.126419 28 C 7.353571 7.851431 9.420745 7.641889 5.971161 29 C 6.586489 7.097440 8.296154 6.629217 5.512085 30 C 7.536129 8.018121 9.411341 7.667371 6.300801 31 C 8.920025 9.355790 10.719830 8.979304 7.721007 32 H 1.095088 2.808348 2.641740 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187530 2.640860 34 H 2.721357 1.089914 2.897962 4.203897 3.029693 35 H 2.159931 4.169752 3.512949 1.090458 2.735956 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764326 3.749624 39 H 3.732510 3.917607 2.133169 3.573583 4.907361 40 H 5.160207 5.044359 3.426038 5.651274 6.478723 41 H 5.602449 5.736745 3.423540 5.338562 6.998338 42 H 4.941576 2.861129 3.751488 6.230557 5.525952 43 H 4.949067 5.360521 7.157286 5.826017 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037473 45 H 6.334236 6.884709 8.582895 6.862498 4.839434 46 H 4.577706 5.205723 6.170115 4.620086 3.725573 47 H 8.291234 8.760351 10.408980 8.610935 6.866597 48 H 7.057949 7.533820 8.547120 6.969629 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632401 6.767388 0.000000 19 C 1.383851 2.789462 7.989871 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400266 4.187287 6.864896 4.128030 4.807159 22 C 6.649524 7.246361 1.368322 8.004915 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908635 7.745527 1.475054 9.256224 9.116741 25 C 4.532544 4.156447 7.381306 5.129668 4.788934 26 C 9.123759 9.106411 2.508176 10.485433 10.473442 27 C 8.096055 7.515083 2.483990 9.392811 8.887786 28 C 10.319326 10.100441 3.778965 11.672538 11.478994 29 C 9.419346 8.686439 3.763419 10.697823 10.046571 30 C 10.451222 9.912548 4.266727 11.768537 11.285601 31 C 11.805153 11.138217 5.704769 13.107085 12.499999 32 H 2.765457 3.843361 4.315227 3.984453 4.807877 33 H 4.122918 4.471166 3.654346 5.449174 5.722861 34 H 2.942332 4.211020 4.673953 4.230572 5.211017 35 H 4.556146 3.776730 4.068851 5.573175 4.937080 36 H 3.387576 2.956010 5.334728 4.162736 3.802222 37 H 4.577953 4.587850 4.291150 5.535410 5.539271 38 H 3.963756 2.855141 4.915679 5.014321 4.169086 39 H 3.354686 1.083650 6.547177 3.873072 2.148703 40 H 2.153642 3.872079 8.654294 1.082662 3.413147 41 H 3.838971 2.167445 8.869978 3.400266 1.083194 42 H 3.333086 4.694733 7.089133 3.995665 5.206038 43 H 7.564742 8.281324 2.213398 8.911517 9.543468 44 H 5.406880 4.676009 8.122766 5.876332 5.191858 45 H 9.247608 9.498319 2.735502 10.612422 10.840037 46 H 7.326597 6.549366 2.672384 8.578590 7.911235 47 H 11.255778 11.134124 4.655525 12.617844 12.511304 48 H 9.758346 8.770118 4.633547 10.981286 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833178 0.000000 23 C 4.757405 8.824179 0.000000 24 C 7.927925 2.536966 9.767619 0.000000 25 C 2.091005 7.699686 5.218973 8.157943 0.000000 26 C 9.012356 3.023577 11.071412 1.401236 9.323915 27 C 8.091421 3.766468 9.712860 1.400757 7.972959 28 C 10.087411 4.405307 12.173984 2.421843 10.196562 29 C 9.271316 4.947955 10.947646 2.421763 8.973171 30 C 10.203635 5.203667 12.117463 2.791818 10.036496 31 C 11.465378 6.617549 13.394551 4.229876 11.154631 32 H 4.770387 4.231082 4.836006 5.697104 5.925029 33 H 3.246459 3.814674 6.102480 4.684938 3.888324 34 H 2.643255 4.438608 5.189347 5.964135 4.134464 35 H 6.320708 4.867879 5.699429 4.859996 6.509964 36 H 5.985832 5.798788 4.305954 6.373691 6.460861 37 H 6.875729 4.679308 5.931982 5.331520 7.535595 38 H 3.771413 5.620915 5.059969 5.619235 3.252218 39 H 4.683120 7.216713 3.372613 7.354119 4.242461 40 H 4.579174 8.521105 2.162894 9.984531 5.827214 41 H 5.644768 9.388116 2.141289 9.781818 5.304557 42 H 1.081180 6.856200 4.882298 8.266460 3.151920 43 H 7.552460 1.079887 9.794433 2.941807 8.485297 44 H 3.135258 8.549816 5.752522 8.770841 1.080467 45 H 9.158527 2.728225 11.316551 2.161789 9.692111 46 H 7.445162 4.029847 8.801548 2.146367 7.210333 47 H 10.962595 5.069660 13.168885 3.406335 11.133991 48 H 9.599595 5.890136 11.099448 3.406530 9.076043 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151105 8.075787 7.530082 8.391200 33 H 5.786701 4.960788 6.884744 6.204667 7.063467 34 H 6.995818 6.430025 8.227382 7.750944 8.559136 35 H 6.180105 4.658269 7.120042 5.841359 6.973948 36 H 7.649646 6.346154 8.706524 7.581227 8.675784 37 H 6.462076 5.534624 7.555413 6.775188 7.690901 38 H 6.958601 5.260837 7.820166 6.350025 7.554623 39 H 8.744957 6.944581 9.631056 8.023999 9.310141 40 H 11.155506 10.227892 12.390994 11.559734 12.575304 41 H 11.162994 9.422667 12.094952 10.502510 11.794142 42 H 9.281098 8.591620 10.435937 9.826334 10.682676 43 H 2.917277 4.303911 4.247983 5.302289 5.277676 44 H 9.943447 8.441833 10.715194 9.332925 10.435111 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388765 3.331482 0.000000 34 H 9.937625 2.564113 1.782712 0.000000 35 H 8.222537 3.061683 4.264278 4.697654 0.000000 36 H 9.960111 2.503627 4.746094 4.523802 1.777639 37 H 9.003506 2.488681 4.907943 4.832004 1.774800 38 H 8.734662 4.038610 2.564729 3.506022 3.447965 39 H 10.467096 4.296952 4.513386 4.671069 3.444020 40 H 13.940341 4.520146 6.127557 4.696904 6.459959 41 H 12.944498 5.781697 6.577698 6.218654 5.487888 42 H 11.991208 4.678795 3.637623 2.535339 6.706572 43 H 6.619906 5.167468 4.629944 5.200459 5.930461 44 H 11.464997 6.865115 4.777783 5.186223 7.124150 45 H 4.587562 6.826809 5.993583 7.001226 6.635697 46 H 4.601496 5.589835 4.455454 5.929170 3.817614 47 H 2.673790 8.951768 7.780640 9.068288 8.134862 48 H 2.673132 8.066136 6.689312 8.290408 6.069882 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960518 4.799588 0.000000 39 H 3.088062 4.628133 2.393978 0.000000 40 H 4.983725 6.205690 5.989707 4.955669 0.000000 41 H 4.457558 6.227720 4.728976 2.502537 4.297242 42 H 6.207337 6.992176 4.582389 5.347766 4.209554 43 H 6.843346 5.656729 6.599092 8.271667 9.361432 44 H 7.147121 8.296638 3.769568 4.603984 6.602433 45 H 7.950010 6.661736 7.479965 9.248999 11.194652 46 H 5.529040 4.944572 4.338262 5.922146 9.465321 47 H 9.687202 8.461137 8.854970 10.690882 13.299192 48 H 7.836158 7.198810 6.441515 8.002399 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129688 0.000000 43 H 10.430328 7.506910 0.000000 44 H 5.508092 4.168238 9.338722 0.000000 45 H 11.601064 9.305368 2.268891 10.390941 0.000000 46 H 8.400464 8.012766 4.772821 7.647716 4.294946 47 H 13.148230 11.264336 4.704694 11.663054 2.461865 48 H 10.447005 10.245304 6.322070 9.321133 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893966 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866143491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3067 231. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1612 1408. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000581 -0.000003179 -0.000001970 2 9 0.000000379 -0.000002424 -0.000000351 3 9 -0.000000223 0.000001259 0.000000233 4 8 -0.000000276 0.000001456 0.000000626 5 7 -0.000000021 -0.000001076 0.000002902 6 7 0.000000169 -0.000000183 -0.000001426 7 7 -0.000000343 0.000000093 0.000003786 8 7 -0.000000130 -0.000001158 0.000005128 9 7 -0.000000393 0.000002757 -0.000000587 10 6 -0.000000005 0.000000003 0.000000195 11 6 0.000000163 -0.000000450 -0.000001597 12 6 0.000000116 -0.000001354 0.000001399 13 6 -0.000000096 0.000000350 0.000000141 14 6 0.000000008 0.000000997 -0.000002796 15 6 0.000000245 -0.000001092 -0.000001593 16 6 0.000000164 -0.000000887 -0.000000037 17 6 -0.000000320 0.000001915 0.000000488 18 6 0.000000277 -0.000001104 -0.000001560 19 6 0.000000108 -0.000000610 -0.000000043 20 6 -0.000000382 0.000002247 0.000000485 21 6 0.000000153 -0.000002068 0.000003778 22 6 0.000000581 -0.000002762 -0.000001808 23 6 -0.000000158 0.000000982 0.000000176 24 6 0.000000146 -0.000000319 -0.000001346 25 6 -0.000000272 0.000000087 0.000005115 26 6 0.000000234 -0.000001138 -0.000001715 27 6 -0.000000173 0.000001324 -0.000000789 28 6 0.000000127 -0.000000432 -0.000001377 29 6 -0.000000400 0.000002150 -0.000000638 30 6 -0.000000177 0.000001269 -0.000000961 31 6 -0.000000155 0.000002147 -0.000000805 32 1 0.000000360 -0.000001418 -0.000002016 33 1 0.000000112 -0.000001425 0.000001572 34 1 0.000000350 -0.000002590 0.000000939 35 1 -0.000000159 0.000002014 -0.000002398 36 1 -0.000000058 0.000001490 -0.000002791 37 1 0.000000143 0.000000672 -0.000004041 38 1 -0.000000360 0.000001531 0.000001820 39 1 -0.000000486 0.000002897 0.000000676 40 1 0.000000262 -0.000001609 -0.000000256 41 1 -0.000000586 0.000003466 0.000000701 42 1 0.000000287 -0.000003114 0.000003265 43 1 0.000000706 -0.000003740 -0.000001885 44 1 -0.000000547 0.000001034 0.000006033 45 1 0.000000517 -0.000002408 -0.000002150 46 1 -0.000000252 0.000001992 -0.000000543 47 1 0.000000292 -0.000001015 -0.000001771 48 1 -0.000000508 0.000003421 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006033 RMS 0.000001655 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 0.000000061 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 75 127 DE= 1.82D-11 DEPred=-1.73D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00142 0.00267 0.00393 0.00475 0.00595 Eigenvalues --- 0.00688 0.00955 0.01344 0.01518 0.01536 Eigenvalues --- 0.01639 0.01838 0.01948 0.02087 0.02109 Eigenvalues --- 0.02148 0.02153 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02210 0.02214 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02318 0.02500 Eigenvalues --- 0.02525 0.02714 0.02802 0.03040 0.04128 Eigenvalues --- 0.04909 0.05216 0.05343 0.05640 0.05717 Eigenvalues --- 0.05749 0.05865 0.06931 0.07113 0.07330 Eigenvalues --- 0.07868 0.08506 0.08767 0.09275 0.12398 Eigenvalues --- 0.14621 0.14908 0.15465 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16354 0.17278 Eigenvalues --- 0.17605 0.19553 0.20804 0.21170 0.22042 Eigenvalues --- 0.22508 0.22751 0.23309 0.23920 0.24117 Eigenvalues --- 0.24296 0.24601 0.24923 0.24982 0.25201 Eigenvalues --- 0.25316 0.25871 0.25995 0.27152 0.28008 Eigenvalues --- 0.28451 0.29219 0.29762 0.31169 0.31745 Eigenvalues --- 0.32690 0.33946 0.34189 0.34309 0.34573 Eigenvalues --- 0.34579 0.34682 0.34801 0.35198 0.35312 Eigenvalues --- 0.35473 0.35537 0.35550 0.35598 0.35662 Eigenvalues --- 0.35722 0.35771 0.36003 0.36110 0.36544 Eigenvalues --- 0.37046 0.40504 0.41120 0.42337 0.42617 Eigenvalues --- 0.43122 0.43538 0.44551 0.45940 0.46412 Eigenvalues --- 0.46840 0.47073 0.47364 0.47578 0.47670 Eigenvalues --- 0.48101 0.49870 0.50094 0.50436 0.52666 Eigenvalues --- 0.52925 0.53309 0.55073 0.56577 0.60861 Eigenvalues --- 0.63989 0.67340 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.06673152D-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: 0.12392 0.87608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R50 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0.00302 D80 -3.13685 0.00000 -0.00000 0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D89 -2.95581 0.00000 0.00001 0.00000 0.00001 -2.95580 D90 0.18589 0.00000 0.00001 0.00000 0.00001 0.18590 D91 0.19422 0.00000 0.00001 0.00000 0.00001 0.19424 D92 -2.94726 0.00000 0.00001 0.00000 0.00001 -2.94725 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D98 -0.00081 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D116 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.534939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554365 2.612626 2 9 0 -3.554115 -0.918784 1.742594 3 9 0 -6.940529 -0.985290 -1.485687 4 8 0 -0.784109 0.303340 -1.225301 5 7 0 -2.199495 2.004266 0.782273 6 7 0 1.568156 -1.038733 0.239118 7 7 0 -1.991303 2.741580 -0.328034 8 7 0 -3.824399 3.467266 0.764441 9 7 0 8.693711 0.786729 -1.728531 10 6 0 -1.506141 -0.181073 -0.119008 11 6 0 -0.868125 -1.540048 0.288637 12 6 0 -1.384181 0.833182 1.043678 13 6 0 -2.976522 -0.397994 -0.489640 14 6 0 -0.782411 -2.491851 -0.907150 15 6 0 0.497508 -1.352335 0.898682 16 6 0 -3.934371 -0.761384 0.455038 17 6 0 -3.421645 -0.240884 -1.802850 18 6 0 2.667406 -0.934156 1.067759 19 6 0 -5.270289 -0.964708 0.156663 20 6 0 -4.753925 -0.436080 -2.156042 21 6 0 -3.301412 2.439499 1.411883 22 6 0 2.413739 -1.175995 2.390434 23 6 0 -5.653368 -0.794682 -1.165197 24 6 0 3.972006 -0.574264 0.481006 25 6 0 -2.989424 3.607827 -0.293982 26 6 0 5.156445 -0.667250 1.223919 27 6 0 4.031456 -0.129865 -0.846057 28 6 0 6.373275 -0.316067 0.661466 29 6 0 5.243968 0.222316 -1.419655 30 6 0 6.418312 0.131004 -0.664609 31 6 0 7.678730 0.494235 -1.254034 32 1 0 -1.521186 -1.971801 1.054351 33 1 0 -0.339228 1.142141 1.125849 34 1 0 -1.713644 0.407235 1.991273 35 1 0 -0.121850 -2.072984 -1.666958 36 1 0 -1.771663 -2.649979 -1.342623 37 1 0 -0.383952 -3.456928 -0.587181 38 1 0 -1.023636 1.239254 -1.343967 39 1 0 -2.696349 0.033168 -2.559909 40 1 0 -5.980226 -1.242379 0.925459 41 1 0 -5.096612 -0.315115 -3.176455 42 1 0 -3.668997 1.986776 2.322308 43 1 0 3.092688 -1.145321 3.229627 44 1 0 -3.111408 4.364575 -1.055469 45 1 0 5.134142 -1.028012 2.246476 46 1 0 3.114012 -0.062550 -1.418701 47 1 0 7.288005 -0.391173 1.238463 48 1 0 5.287317 0.568471 -2.446204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533249 4.239684 6.295226 0.000000 5 N 4.974384 3.361760 6.046362 2.987779 0.000000 6 N 2.561299 5.339709 8.681909 3.078772 4.873403 7 N 5.886095 4.486440 6.302742 2.864859 1.348984 8 N 7.043127 4.501918 5.882057 4.817973 2.186549 9 N 9.345893 12.843937 15.736216 9.503472 11.244931 10 C 3.802840 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569187 2.875149 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953742 4.144638 6.366070 2.813239 5.007729 15 C 1.744948 4.161226 7.819484 2.982467 4.307452 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258031 9.941585 4.324636 5.692324 19 C 6.533485 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143967 4.595008 21 C 5.818002 3.383976 5.776527 4.225486 1.341662 22 C 1.715563 6.008422 10.127340 5.048585 5.829423 23 C 7.477921 3.588525 1.340086 4.991888 4.853451 24 C 3.981457 7.638900 11.095956 5.128577 6.695297 25 C 7.008501 4.995670 6.174797 4.080491 2.086557 26 C 4.699586 8.729614 12.400803 6.498532 7.838489 27 C 4.972454 8.053843 11.023853 4.849862 6.784595 28 C 6.074763 10.004258 13.502426 7.427766 8.882056 29 C 6.290038 9.418502 12.244372 6.031754 7.964231 30 C 6.756563 10.312418 13.430522 7.226268 8.936955 31 C 8.190394 11.711242 14.695761 8.465041 10.198336 32 H 2.790086 2.390675 6.065830 3.303992 4.042678 33 H 3.267951 3.868240 7.411023 2.535629 2.078918 34 H 3.213929 2.281995 6.430296 3.349803 2.061125 35 H 4.399215 4.973697 6.907266 2.506105 5.190310 36 H 4.819710 3.961406 5.432204 3.116267 5.134221 37 H 3.893105 4.681876 7.064349 3.834962 5.915762 38 H 5.159780 4.537324 6.322841 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347515 3.911812 40 H 6.950565 2.580395 2.608046 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426264 42 H 5.674313 2.965055 5.834118 4.872584 2.128720 43 H 2.451872 6.814879 11.087166 6.080671 6.626963 44 H 7.964905 5.994916 6.593050 4.683886 3.127289 45 H 4.425597 8.703542 12.638376 6.989380 8.069748 46 H 4.903155 7.429054 10.097017 3.920030 6.111414 47 H 6.776311 10.866650 14.499144 8.468265 9.795861 48 H 7.116034 9.895902 12.363535 6.198638 8.278703 6 7 8 9 10 6 N 0.000000 7 N 5.223234 0.000000 8 N 7.046960 2.253966 0.000000 9 N 7.614294 10.952276 13.042364 0.000000 10 C 3.211719 2.970012 4.411936 10.371315 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587155 2.427380 3.601532 10.452330 1.547717 13 C 4.647121 3.294494 4.151126 11.795454 1.531810 14 C 2.991764 5.402369 6.896302 10.060847 2.546498 15 C 1.296017 4.945619 6.474986 8.868798 2.534197 16 C 5.513742 4.081601 4.241380 12.908644 2.561756 17 C 5.450166 3.621608 4.528087 12.159085 2.551089 18 C 1.380554 6.096133 7.849079 6.862728 4.403866 19 C 6.839343 4.972248 4.701317 14.199112 3.854723 20 C 6.787393 4.590339 4.962797 13.509883 3.842218 21 C 6.098047 2.198853 1.322498 12.509070 3.526191 22 C 2.315602 6.491676 7.944689 7.762487 4.759477 23 C 7.360848 5.159138 5.023229 14.444960 4.320940 24 C 2.460230 6.870984 8.786252 5.387843 5.524917 25 C 6.530410 1.322040 1.355434 12.104220 4.072653 26 C 3.739472 8.069633 9.897520 4.831486 6.813947 27 C 2.841037 6.692321 8.789056 4.832755 5.585356 28 C 4.877477 8.960718 10.877351 3.508941 7.919126 29 C 4.225324 7.738699 9.875994 3.509230 6.886100 30 C 5.070406 8.811924 10.866736 2.596025 7.949341 31 C 6.474458 9.970836 12.051354 1.157967 9.279341 32 H 3.328552 4.934365 5.913738 10.940660 2.140959 33 H 3.029953 2.720539 4.205144 9.479862 2.159224 34 H 3.991376 3.302339 3.914612 11.058661 2.200556 35 H 2.749350 5.335503 7.093302 9.268002 2.809224 36 H 4.031429 5.490587 6.787793 11.021976 2.768255 37 H 3.215768 6.408762 7.849077 10.085398 3.494241 38 H 3.796416 2.055597 4.153757 9.735476 1.936663 39 H 5.212440 3.579643 4.910888 11.445195 2.724058 40 H 7.582256 5.775351 5.182111 15.049431 4.715371 41 H 7.523888 5.205749 5.608529 13.909836 4.717778 42 H 6.396965 3.226252 2.154750 13.064684 3.916317 43 H 3.358377 7.322015 8.671746 7.725775 5.769953 44 H 7.264297 2.101882 2.150719 12.353737 4.910881 45 H 4.092170 8.462263 10.132098 5.635999 7.099731 46 H 2.467989 5.925955 8.085002 5.652460 4.800944 47 H 5.842491 9.918347 11.772756 3.488053 8.900779 48 H 4.860681 7.885896 10.086358 3.488009 7.220023 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887605 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845117 4.493061 17 C 3.547197 3.661639 1.395470 3.582552 4.888083 18 C 3.670709 4.420342 5.879360 4.269416 2.216284 19 C 4.441563 4.372761 2.449539 4.858489 5.828235 20 C 4.721721 4.817096 2.436700 4.643150 6.143973 21 C 4.797850 2.528162 3.431139 6.003457 5.391954 22 C 3.914168 4.502748 6.160765 4.777124 2.434822 23 C 5.056457 5.074941 2.789130 5.164609 6.511824 24 C 4.939292 5.566529 7.018209 5.311177 3.584967 25 C 5.598211 3.473441 4.010617 6.515593 6.179348 26 C 6.158894 6.712941 8.315884 6.568154 4.720256 27 C 5.223221 5.816157 7.022156 5.362465 4.126419 28 C 7.353570 7.851431 9.420746 7.641887 5.971161 29 C 6.586490 7.097431 8.296153 6.629224 5.512086 30 C 7.536129 8.018116 9.411341 7.667373 6.300801 31 C 8.920026 9.355785 10.719830 8.979307 7.721007 32 H 1.095088 2.808348 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187529 2.640860 34 H 2.721357 1.089914 2.897962 4.203897 3.029692 35 H 2.159931 4.169752 3.512950 1.090458 2.735955 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764326 3.749625 39 H 3.732509 3.917607 2.133169 3.573582 4.907361 40 H 5.160206 5.044359 3.426037 5.651275 6.478722 41 H 5.602448 5.736746 3.423540 5.338562 6.998338 42 H 4.941578 2.861129 3.751494 6.230561 5.525951 43 H 4.949067 5.360522 7.157286 5.826016 3.494441 44 H 6.457825 4.456508 4.797959 7.242706 7.037473 45 H 6.334234 6.884715 8.582897 6.862491 4.839433 46 H 4.577709 5.205708 6.170112 4.620098 3.725575 47 H 8.291232 8.760354 10.408982 8.610931 6.866596 48 H 7.057951 7.533806 8.547118 6.969639 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632400 6.767389 0.000000 19 C 1.383851 2.789462 7.989870 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400271 4.187293 6.864893 4.128036 4.807166 22 C 6.649523 7.246362 1.368322 8.004915 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908634 7.745528 1.475054 9.256223 9.116742 25 C 4.532545 4.156450 7.381305 5.129669 4.788937 26 C 9.123759 9.106412 2.508176 10.485433 10.473444 27 C 8.096052 7.515084 2.483990 9.392809 8.887787 28 C 10.319326 10.100443 3.778965 11.672538 11.478995 29 C 9.419344 8.686439 3.763419 10.697822 10.046572 30 C 10.451220 9.912549 4.266727 11.768537 11.285603 31 C 11.805152 11.138218 5.704769 13.107085 12.500001 32 H 2.765457 3.843360 4.315227 3.984452 4.807876 33 H 4.122918 4.471166 3.654344 5.449174 5.722862 34 H 2.942332 4.211020 4.673950 4.230572 5.211018 35 H 4.556148 3.776731 4.068851 5.573177 4.937082 36 H 3.387578 2.956009 5.334728 4.162738 3.802221 37 H 4.577953 4.587850 4.291151 5.535410 5.539270 38 H 3.963755 2.855141 4.915681 5.014320 4.169086 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654293 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400266 1.083194 42 H 3.333093 4.694740 7.089128 3.995674 5.206047 43 H 7.564741 8.281325 2.213398 8.911515 9.543468 44 H 5.406880 4.676011 8.122766 5.876332 5.191860 45 H 9.247609 9.498320 2.735502 10.612422 10.840038 46 H 7.326594 6.549365 2.672384 8.578588 7.911235 47 H 11.255778 11.134126 4.655525 12.617844 12.511306 48 H 9.758343 8.770118 4.633547 10.981284 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757412 8.824178 0.000000 24 C 7.927920 2.536966 9.767620 0.000000 25 C 2.091005 7.699688 5.218975 8.157940 0.000000 26 C 9.012357 3.023578 11.071413 1.401236 9.323920 27 C 8.091408 3.766467 9.712860 1.400757 7.972946 28 C 10.087410 4.405307 12.173985 2.421843 10.196565 29 C 9.271301 4.947954 10.947646 2.421763 8.973158 30 C 10.203627 5.203666 12.117464 2.791818 10.036490 31 C 11.465369 6.617548 13.394552 4.229876 11.154624 32 H 4.770389 4.231082 4.836004 5.697104 5.925030 33 H 3.246458 3.814676 6.102480 4.684934 3.888324 34 H 2.643255 4.438607 5.189348 5.964131 4.134463 35 H 6.320711 4.867878 5.699431 4.859997 6.509966 36 H 5.985836 5.798788 4.305954 6.373692 6.460861 37 H 6.875731 4.679307 5.931982 5.331523 7.535596 38 H 3.771414 5.620918 5.059968 5.619235 3.252219 39 H 4.683125 7.216714 3.372613 7.354120 4.242464 40 H 4.579179 8.521103 2.162894 9.984530 5.827215 41 H 5.644776 9.388116 2.141289 9.781820 5.304561 42 H 1.081180 6.856197 4.882308 8.266453 3.151920 43 H 7.552459 1.079887 9.794433 2.941806 8.485299 44 H 3.135258 8.549819 5.752524 8.770840 1.080467 45 H 9.158534 2.728226 11.316551 2.161789 9.692123 46 H 7.445141 4.029845 8.801548 2.146367 7.210312 47 H 10.962597 5.069661 13.168885 3.406335 11.133999 48 H 9.599576 5.890135 11.099448 3.406530 9.076022 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151106 8.075786 7.530083 8.391200 33 H 5.786703 4.960775 6.884745 6.204655 7.063461 34 H 6.995819 6.430015 8.227381 7.750934 8.559131 35 H 6.180102 4.658277 7.120040 5.841366 6.973950 36 H 7.649644 6.346160 8.706523 7.581233 8.675786 37 H 6.462073 5.534635 7.555411 6.775199 7.690906 38 H 6.958606 5.260832 7.820170 6.350019 7.554623 39 H 8.744959 6.944582 9.631058 8.024000 9.310143 40 H 11.155506 10.227890 12.390994 11.559732 12.575303 41 H 11.162995 9.422669 12.094955 10.502512 11.794145 42 H 9.281096 8.591605 10.435933 9.826319 10.682667 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943453 8.441821 10.715198 9.332912 10.435106 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388758 3.331482 0.000000 34 H 9.937619 2.564114 1.782712 0.000000 35 H 8.222540 3.061683 4.264277 4.697654 0.000000 36 H 9.960113 2.503628 4.746094 4.523803 1.777639 37 H 9.003511 2.488680 4.907943 4.832004 1.774800 38 H 8.734661 4.038609 2.564729 3.506022 3.447965 39 H 10.467098 4.296951 4.513386 4.671069 3.444021 40 H 13.940340 4.520145 6.127557 4.696904 6.459961 41 H 12.944501 5.781695 6.577699 6.218655 5.487890 42 H 11.991197 4.678798 3.637621 2.535338 6.706576 43 H 6.619904 5.167468 4.629946 5.200459 5.930460 44 H 11.464991 6.865115 4.777783 5.186223 7.124151 45 H 4.587562 6.826806 5.993592 7.001231 6.635690 46 H 4.601496 5.589838 4.455433 5.929155 3.817627 47 H 2.673790 8.951767 7.780644 9.068289 8.134858 48 H 2.673132 8.066138 6.689295 8.290395 6.069893 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960516 4.799588 0.000000 39 H 3.088059 4.628132 2.393977 0.000000 40 H 4.983727 6.205690 5.989707 4.955669 0.000000 41 H 4.457556 6.227719 4.728976 2.502537 4.297242 42 H 6.207343 6.992179 4.582390 5.347773 4.209562 43 H 6.843346 5.656728 6.599096 8.271669 9.361430 44 H 7.147121 8.296638 3.769569 4.603987 6.602433 45 H 7.950004 6.661727 7.479973 9.249001 11.194651 46 H 5.529051 4.944590 4.338250 5.922146 9.465318 47 H 9.687198 8.461132 8.854977 10.690885 13.299191 48 H 7.836167 7.198826 6.441506 8.002399 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129697 0.000000 43 H 10.430328 7.506906 0.000000 44 H 5.508096 4.168238 9.338725 0.000000 45 H 11.601065 9.305372 2.268895 10.390954 0.000000 46 H 8.400466 8.012747 4.772819 7.647694 4.294946 47 H 13.148233 11.264336 4.704696 11.663063 2.461865 48 H 10.447007 10.245285 6.322067 9.321112 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865355265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000592 -0.000003170 -0.000001972 2 9 0.000000387 -0.000002433 -0.000000346 3 9 -0.000000217 0.000001263 0.000000232 4 8 -0.000000254 0.000001437 0.000000630 5 7 0.000000039 -0.000001114 0.000002977 6 7 0.000000149 -0.000000186 -0.000001440 7 7 -0.000000279 0.000000217 0.000003848 8 7 -0.000000150 -0.000001255 0.000005068 9 7 -0.000000384 0.000002756 -0.000000594 10 6 -0.000000031 -0.000000005 0.000000171 11 6 0.000000176 -0.000000448 -0.000001599 12 6 0.000000127 -0.000001376 0.000001399 13 6 -0.000000082 0.000000350 0.000000151 14 6 0.000000011 0.000001005 -0.000002784 15 6 0.000000256 -0.000001093 -0.000001594 16 6 0.000000147 -0.000000886 -0.000000039 17 6 -0.000000318 0.000001920 0.000000487 18 6 0.000000269 -0.000001120 -0.000001555 19 6 0.000000123 -0.000000618 -0.000000033 20 6 -0.000000396 0.000002255 0.000000484 21 6 0.000000069 -0.000002039 0.000003713 22 6 0.000000557 -0.000002757 -0.000001795 23 6 -0.000000164 0.000000983 0.000000171 24 6 0.000000130 -0.000000310 -0.000001346 25 6 -0.000000305 0.000000115 0.000005113 26 6 0.000000287 -0.000001094 -0.000001692 27 6 -0.000000148 0.000001304 -0.000000842 28 6 0.000000122 -0.000000341 -0.000001462 29 6 -0.000000299 0.000002087 -0.000000611 30 6 -0.000000137 0.000001279 -0.000000978 31 6 -0.000000296 0.000002104 -0.000000737 32 1 0.000000353 -0.000001419 -0.000002012 33 1 0.000000119 -0.000001429 0.000001567 34 1 0.000000346 -0.000002594 0.000000953 35 1 -0.000000156 0.000002016 -0.000002407 36 1 -0.000000057 0.000001487 -0.000002791 37 1 0.000000144 0.000000674 -0.000004046 38 1 -0.000000362 0.000001537 0.000001822 39 1 -0.000000491 0.000002906 0.000000671 40 1 0.000000260 -0.000001613 -0.000000260 41 1 -0.000000585 0.000003475 0.000000703 42 1 0.000000282 -0.000003137 0.000003251 43 1 0.000000707 -0.000003736 -0.000001879 44 1 -0.000000540 0.000001036 0.000006044 45 1 0.000000503 -0.000002363 -0.000002118 46 1 -0.000000258 0.000001936 -0.000000562 47 1 0.000000265 -0.000000965 -0.000001749 48 1 -0.000000514 0.000003357 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000026 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 75 128 DE= 1.36D-12 DEPred=-1.53D-11 R=-8.89D-02 Trust test=-8.89D-02 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00205 0.00275 0.00388 0.00484 0.00596 Eigenvalues --- 0.00685 0.00953 0.01338 0.01517 0.01532 Eigenvalues --- 0.01640 0.01838 0.01947 0.02087 0.02108 Eigenvalues --- 0.02149 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02213 0.02238 0.02264 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02522 0.02709 0.02805 0.03049 0.04126 Eigenvalues --- 0.04900 0.05217 0.05343 0.05639 0.05716 Eigenvalues --- 0.05749 0.05869 0.06926 0.07109 0.07283 Eigenvalues --- 0.07854 0.08503 0.08743 0.09263 0.12378 Eigenvalues --- 0.14467 0.14856 0.15455 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16060 0.16096 0.16354 0.17262 Eigenvalues --- 0.17580 0.19429 0.20724 0.21147 0.22042 Eigenvalues --- 0.22501 0.22752 0.23305 0.23922 0.24112 Eigenvalues --- 0.24297 0.24598 0.24921 0.24980 0.25200 Eigenvalues --- 0.25315 0.25861 0.25991 0.27153 0.27992 Eigenvalues --- 0.28391 0.29208 0.29755 0.31168 0.31709 Eigenvalues --- 0.32686 0.33945 0.34183 0.34299 0.34572 Eigenvalues --- 0.34579 0.34683 0.34795 0.35156 0.35305 Eigenvalues --- 0.35472 0.35537 0.35540 0.35594 0.35662 Eigenvalues --- 0.35721 0.35771 0.36003 0.36110 0.36529 Eigenvalues --- 0.37036 0.40471 0.40914 0.42340 0.42587 Eigenvalues --- 0.43074 0.43529 0.44514 0.45937 0.46380 Eigenvalues --- 0.46840 0.47045 0.47363 0.47565 0.47670 Eigenvalues --- 0.48084 0.49862 0.49984 0.50363 0.52666 Eigenvalues --- 0.52922 0.53291 0.55073 0.56575 0.60804 Eigenvalues --- 0.63985 0.67224 1.30323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.02999907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04818257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 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0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.222366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755239 -1.554365 2.612624 2 9 0 -3.554117 -0.918796 1.742589 3 9 0 -6.940526 -0.985279 -1.485699 4 8 0 -0.784107 0.303350 -1.225292 5 7 0 -2.199499 2.004263 0.782289 6 7 0 1.568158 -1.038734 0.239116 7 7 0 -1.991302 2.741586 -0.328011 8 7 0 -3.824412 3.467252 0.764453 9 7 0 8.693713 0.786715 -1.728540 10 6 0 -1.506141 -0.181070 -0.119004 11 6 0 -0.868123 -1.540047 0.288634 12 6 0 -1.384184 0.833178 1.043689 13 6 0 -2.976520 -0.397989 -0.489641 14 6 0 -0.782409 -2.491843 -0.907159 15 6 0 0.497509 -1.352336 0.898680 16 6 0 -3.934372 -0.761387 0.455033 17 6 0 -3.421641 -0.240870 -1.802850 18 6 0 2.667407 -0.934156 1.067757 19 6 0 -5.270289 -0.964709 0.156655 20 6 0 -4.753921 -0.436064 -2.156045 21 6 0 -3.301425 2.439484 1.411892 22 6 0 2.413739 -1.175994 2.390433 23 6 0 -5.653365 -0.794673 -1.165205 24 6 0 3.972007 -0.574266 0.481003 25 6 0 -2.989428 3.607827 -0.293961 26 6 0 5.156441 -0.667201 1.223932 27 6 0 4.031464 -0.129919 -0.846077 28 6 0 6.373270 -0.316022 0.661477 29 6 0 5.243976 0.222257 -1.419677 30 6 0 6.418313 0.130996 -0.664616 31 6 0 7.678732 0.494224 -1.254042 32 1 0 -1.521184 -1.971805 1.054346 33 1 0 -0.339231 1.142138 1.125864 34 1 0 -1.713648 0.407226 1.991280 35 1 0 -0.121849 -2.072971 -1.666965 36 1 0 -1.771661 -2.649971 -1.342632 37 1 0 -0.383947 -3.456921 -0.587195 38 1 0 -1.023633 1.239266 -1.343953 39 1 0 -2.696344 0.033188 -2.559905 40 1 0 -5.980227 -1.242386 0.925447 41 1 0 -5.096606 -0.315092 -3.176458 42 1 0 -3.669015 1.986752 2.322311 43 1 0 3.092687 -1.145322 3.229626 44 1 0 -3.111410 4.364580 -1.055443 45 1 0 5.134133 -1.027920 2.246504 46 1 0 3.114025 -0.062642 -1.418733 47 1 0 7.287996 -0.391089 1.238487 48 1 0 5.287330 0.568372 -2.446240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442011 0.000000 3 F 8.737557 4.679105 0.000000 4 O 4.533243 4.239684 6.295226 0.000000 5 N 4.974377 3.361761 6.046360 2.987779 0.000000 6 N 2.561299 5.339711 8.681909 3.078771 4.873408 7 N 5.886086 4.486443 6.302744 2.864861 1.348984 8 N 7.043122 4.501913 5.882039 4.817969 2.186550 9 N 9.345894 12.843942 15.736212 9.503471 11.244943 10 C 3.802836 2.864258 5.661021 1.407078 2.463484 11 C 2.834861 3.116809 6.350598 2.386869 3.818165 12 C 3.569180 2.875150 6.370049 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827080 14 C 3.953745 4.144636 6.366070 2.813240 5.007729 15 C 1.744948 4.161227 7.819486 2.982464 4.307453 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218360 3.612100 3.610718 2.754330 3.635546 18 C 2.535283 6.258035 9.941586 4.324632 5.692325 19 C 6.533487 2.337207 2.342529 4.862466 4.316939 20 C 7.371679 4.107543 2.352072 4.143966 4.595006 21 C 5.817998 3.383970 5.776512 4.225482 1.341662 22 C 1.715563 6.008424 10.127341 5.048578 5.829418 23 C 7.477923 3.588525 1.340086 4.991888 4.853449 24 C 3.981457 7.638904 11.095956 5.128575 6.695302 25 C 7.008494 4.995670 6.174790 4.080488 2.086557 26 C 4.699586 8.729612 12.400802 6.498521 7.838470 27 C 4.972455 8.053854 11.023852 4.849871 6.784630 28 C 6.074763 10.004257 13.502423 7.427757 8.882043 29 C 6.290040 9.418512 12.244370 6.031761 7.964265 30 C 6.756564 10.312423 13.430519 7.226266 8.936966 31 C 8.190395 11.711248 14.695758 8.465040 10.198348 32 H 2.790087 2.390674 6.065833 3.303992 4.042677 33 H 3.267942 3.868241 7.411022 2.535629 2.078918 34 H 3.213924 2.281996 6.430296 3.349803 2.061125 35 H 4.399218 4.973695 6.907264 2.506105 5.190309 36 H 4.819712 3.961402 5.432204 3.116270 5.134221 37 H 3.893110 4.681875 7.064351 3.834962 5.915762 38 H 5.159773 4.537325 6.322840 0.973340 2.547309 39 H 6.417851 4.489266 4.494917 2.347516 3.911810 40 H 6.950568 2.580395 2.608045 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426262 42 H 5.674311 2.965044 5.834097 4.872579 2.128720 43 H 2.451872 6.814881 11.087167 6.080664 6.626958 44 H 7.964897 5.994917 6.593044 4.683885 3.127289 45 H 4.425597 8.703536 12.638377 6.989365 8.069710 46 H 4.903157 7.429070 10.097016 3.920051 6.111475 47 H 6.776310 10.866647 14.499141 8.468252 9.795835 48 H 7.116036 9.895915 12.363532 6.198653 8.278755 6 7 8 9 10 6 N 0.000000 7 N 5.223237 0.000000 8 N 7.046964 2.253966 0.000000 9 N 7.614294 10.952285 13.042383 0.000000 10 C 3.211720 2.970014 4.411931 10.371317 0.000000 11 C 2.487817 4.469246 5.834303 10.045473 1.555652 12 C 3.587160 2.427380 3.601532 10.452340 1.547717 13 C 4.647122 3.294497 4.151116 11.795454 1.531810 14 C 2.991762 5.402371 6.896295 10.060840 2.546498 15 C 1.296017 4.945619 6.474986 8.868798 2.534197 16 C 5.513744 4.081605 4.241370 12.908645 2.561756 17 C 5.450165 3.621611 4.528072 12.159081 2.551089 18 C 1.380554 6.096131 7.849083 6.862728 4.403866 19 C 6.839344 4.972251 4.701303 14.199112 3.854723 20 C 6.787392 4.590341 4.962779 13.509878 3.842218 21 C 6.098052 2.198852 1.322498 12.509088 3.526186 22 C 2.315601 6.491668 7.944688 7.762489 4.759475 23 C 7.360848 5.159141 5.023212 14.444957 4.320940 24 C 2.460230 6.870985 8.786260 5.387843 5.524918 25 C 6.530413 1.322040 1.355434 12.104233 4.072651 26 C 3.739475 8.069609 9.897502 4.831486 6.813941 27 C 2.841033 6.692356 8.789097 4.832756 5.585366 28 C 4.877480 8.960698 10.877338 3.508941 7.919121 29 C 4.225320 7.738733 9.876035 3.509230 6.886109 30 C 5.070405 8.811930 10.866751 2.596025 7.949343 31 C 6.474457 9.970843 12.051371 1.157967 9.279343 32 H 3.328551 4.934367 5.913733 10.940659 2.140960 33 H 3.029960 2.720537 4.205147 9.479875 2.159224 34 H 3.991382 3.302339 3.914613 11.058673 2.200557 35 H 2.749348 5.335504 7.093295 9.267995 2.809223 36 H 4.031427 5.490591 6.787784 11.021968 2.768256 37 H 3.215763 6.408764 7.849071 10.085387 3.494241 38 H 3.796416 2.055599 4.153753 9.735477 1.936664 39 H 5.212439 3.579645 4.910875 11.445189 2.724058 40 H 7.582258 5.775354 5.182098 15.049432 4.715371 41 H 7.523887 5.205751 5.608510 13.909828 4.717778 42 H 6.396972 3.226252 2.154750 13.064705 3.916311 43 H 3.358377 7.322006 8.671746 7.725779 5.769950 44 H 7.264299 2.101882 2.150719 12.353748 4.910880 45 H 4.092176 8.462218 10.132057 5.635999 7.099720 46 H 2.467980 5.926021 8.085071 5.652460 4.800963 47 H 5.842494 9.918313 11.772728 3.488053 8.900771 48 H 4.860676 7.885951 10.086422 3.488010 7.220037 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530298 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887606 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845116 4.493062 17 C 3.547198 3.661638 1.395470 3.582553 4.888083 18 C 3.670709 4.420344 5.879360 4.269416 2.216285 19 C 4.441564 4.372761 2.449539 4.858488 5.828237 20 C 4.721722 4.817095 2.436700 4.643151 6.143974 21 C 4.797846 2.528162 3.431129 6.003451 5.391955 22 C 3.914168 4.502745 6.160763 4.777126 2.434822 23 C 5.056458 5.074941 2.789130 5.164609 6.511825 24 C 4.939292 5.566534 7.018209 5.311174 3.584967 25 C 5.598209 3.473441 4.010613 6.515590 6.179347 26 C 6.158897 6.712928 8.315880 6.568166 4.720259 27 C 5.223216 5.816185 7.022161 5.362443 4.126417 28 C 7.353572 7.851423 9.420741 7.641895 5.971163 29 C 6.586486 7.097457 8.296157 6.629203 5.512084 30 C 7.536128 8.018125 9.411341 7.667367 6.300801 31 C 8.920024 9.355795 10.719830 8.979300 7.721007 32 H 1.095088 2.808347 2.641741 2.159567 2.117332 33 H 2.859159 1.092764 3.455016 4.187530 2.640860 34 H 2.721357 1.089914 2.897962 4.203898 3.029694 35 H 2.159931 4.169753 3.512948 1.090458 2.735956 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010987 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764326 3.749623 39 H 3.732510 3.917607 2.133169 3.573584 4.907360 40 H 5.160207 5.044359 3.426038 5.651274 6.478724 41 H 5.602450 5.736745 3.423540 5.338563 6.998339 42 H 4.941573 2.861129 3.751481 6.230552 5.525952 43 H 4.949067 5.360519 7.157285 5.826017 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037472 45 H 6.334242 6.884687 8.582890 6.862517 4.839438 46 H 4.577699 5.205756 6.170122 4.620057 3.725569 47 H 8.291237 8.760336 10.408975 8.610947 6.866599 48 H 7.057944 7.533845 8.547125 6.969607 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632402 6.767387 0.000000 19 C 1.383851 2.789462 7.989872 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400261 4.187280 6.864898 4.128023 4.807151 22 C 6.649524 7.246360 1.368322 8.004916 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908635 7.745526 1.475054 9.256224 9.116740 25 C 4.532542 4.156443 7.381305 5.129665 4.788930 26 C 9.123757 9.106407 2.508176 10.485432 10.473440 27 C 8.096059 7.515084 2.483991 9.392813 8.887785 28 C 10.319324 10.100437 3.778965 11.672536 11.478991 29 C 9.419350 8.686439 3.763419 10.697825 10.046570 30 C 10.451222 9.912546 4.266728 11.768538 11.285599 31 C 11.805154 11.138215 5.704770 13.107085 12.499996 32 H 2.765459 3.843363 4.315227 3.984454 4.807879 33 H 4.122918 4.471165 3.654346 5.449174 5.722860 34 H 2.942333 4.211020 4.673954 4.230573 5.211018 35 H 4.556145 3.776729 4.068851 5.573174 4.937080 36 H 3.387575 2.956011 5.334727 4.162735 3.802223 37 H 4.577953 4.587851 4.291150 5.535410 5.539272 38 H 3.963756 2.855141 4.915677 5.014320 4.169085 39 H 3.354686 1.083650 6.547176 3.873072 2.148703 40 H 2.153642 3.872079 8.654296 1.082662 3.413147 41 H 3.838971 2.167445 8.869977 3.400267 1.083194 42 H 3.333078 4.694725 7.089136 3.995656 5.206028 43 H 7.564742 8.281323 2.213398 8.911517 9.543467 44 H 5.406879 4.676006 8.122764 5.876330 5.191854 45 H 9.247605 9.498315 2.735503 10.612420 10.840035 46 H 7.326605 6.549369 2.672384 8.578595 7.911236 47 H 11.255774 11.134119 4.655525 12.617841 12.511300 48 H 9.758351 8.770120 4.633547 10.981289 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757397 8.824179 0.000000 24 C 7.927929 2.536966 9.767619 0.000000 25 C 2.091005 7.699683 5.218969 8.157944 0.000000 26 C 9.012342 3.023576 11.071411 1.401236 9.323896 27 C 8.091447 3.766471 9.712860 1.400757 7.972985 28 C 10.087401 4.405307 12.173982 2.421843 10.196547 29 C 9.271340 4.947957 10.947646 2.421763 8.973196 30 C 10.203642 5.203668 12.117462 2.791819 10.036500 31 C 11.465386 6.617550 13.394550 4.229877 11.154636 32 H 4.770384 4.231083 4.836007 5.697104 5.925029 33 H 3.246461 3.814671 6.102479 4.684940 3.888324 34 H 2.643255 4.438607 5.189348 5.964138 4.134464 35 H 6.320705 4.867879 5.699428 4.859994 6.509962 36 H 5.985828 5.798789 4.305954 6.373690 6.460859 37 H 6.875726 4.679310 5.931983 5.331518 7.535594 38 H 3.771411 5.620911 5.059968 5.619233 3.252217 39 H 4.683114 7.216711 3.372613 7.354117 4.242457 40 H 4.579167 8.521107 2.162894 9.984532 5.827212 41 H 5.644760 9.388115 2.141289 9.781816 5.304552 42 H 1.081180 6.856201 4.882288 8.266465 3.151920 43 H 7.552460 1.079887 9.794434 2.941808 8.485294 44 H 3.135258 8.549812 5.752519 8.770841 1.080467 45 H 9.158499 2.728221 11.316550 2.161789 9.692077 46 H 7.445204 4.029850 8.801550 2.146367 7.210381 47 H 10.962575 5.069658 13.168882 3.406335 11.133964 48 H 9.599633 5.890139 11.099448 3.406530 9.076084 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151101 8.075789 7.530079 8.391199 33 H 5.786686 4.960812 6.884734 6.204688 7.063472 34 H 6.995809 6.430041 8.227376 7.750959 8.559141 35 H 6.180114 4.658252 7.120048 5.841344 6.973944 36 H 7.649655 6.346139 8.706531 7.581213 8.675780 37 H 6.462091 5.534602 7.555423 6.775168 7.690897 38 H 6.958589 5.260851 7.820156 6.350036 7.554623 39 H 8.744953 6.944581 9.631051 8.023998 9.310138 40 H 11.155506 10.227895 12.390994 11.559737 12.575305 41 H 11.162991 9.422665 12.094949 10.502507 11.794139 42 H 9.281087 8.591644 10.435929 9.826358 10.682685 43 H 2.917274 4.303916 4.247982 5.302295 5.277679 44 H 9.943426 8.441860 10.715176 9.332951 10.435114 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388771 3.331481 0.000000 34 H 9.937630 2.564113 1.782712 0.000000 35 H 8.222533 3.061683 4.264278 4.697654 0.000000 36 H 9.960107 2.503627 4.746095 4.523803 1.777639 37 H 9.003500 2.488681 4.907943 4.832005 1.774800 38 H 8.734662 4.038610 2.564728 3.506022 3.447965 39 H 10.467092 4.296954 4.513385 4.671069 3.444020 40 H 13.940342 4.520148 6.127557 4.696905 6.459959 41 H 12.944494 5.781699 6.577697 6.218655 5.487888 42 H 11.991217 4.678791 3.637625 2.535339 6.706568 43 H 6.619909 5.167468 4.629941 5.200458 5.930462 44 H 11.465001 6.865115 4.777782 5.186223 7.124148 45 H 4.587562 6.826816 5.993555 7.001207 6.635716 46 H 4.601496 5.589829 4.455496 5.929198 3.817580 47 H 2.673790 8.951772 7.780621 9.068274 8.134874 48 H 2.673132 8.066131 6.689344 8.290431 6.069858 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960519 4.799588 0.000000 39 H 3.088064 4.628134 2.393977 0.000000 40 H 4.983724 6.205691 5.989707 4.955669 0.000000 41 H 4.457560 6.227722 4.728975 2.502537 4.297242 42 H 6.207331 6.992172 4.582387 5.347760 4.209544 43 H 6.843347 5.656731 6.599089 8.271665 9.361434 44 H 7.147120 8.296637 3.769567 4.603981 6.602431 45 H 7.950028 6.661765 7.479946 9.248995 11.194651 46 H 5.529013 4.944532 4.338291 5.922149 9.465326 47 H 9.687214 8.461156 8.854955 10.690876 13.299190 48 H 7.836136 7.198779 6.441536 8.002399 11.899788 41 42 43 44 45 41 H 0.000000 42 H 6.129679 0.000000 43 H 10.430327 7.506912 0.000000 44 H 5.508088 4.168238 9.338718 0.000000 45 H 11.601063 9.305343 2.268879 10.390904 0.000000 46 H 8.400463 8.012806 4.772828 7.647765 4.294946 47 H 13.148227 11.264319 4.704691 11.663024 2.461864 48 H 10.447001 10.245340 6.322077 9.321177 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893967 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867623801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000589 -0.000003164 -0.000001924 2 9 0.000000381 -0.000002429 -0.000000353 3 9 -0.000000224 0.000001267 0.000000226 4 8 -0.000000299 0.000001450 0.000000620 5 7 -0.000000137 -0.000001117 0.000002826 6 7 0.000000151 -0.000000207 -0.000001430 7 7 -0.000000266 0.000000163 0.000003795 8 7 -0.000000125 -0.000001185 0.000005110 9 7 -0.000000348 0.000002776 -0.000000604 10 6 0.000000044 0.000000017 0.000000202 11 6 0.000000168 -0.000000458 -0.000001582 12 6 0.000000152 -0.000001348 0.000001386 13 6 -0.000000083 0.000000341 0.000000212 14 6 0.000000002 0.000001010 -0.000002797 15 6 0.000000232 -0.000001086 -0.000001654 16 6 0.000000190 -0.000000891 -0.000000038 17 6 -0.000000363 0.000001925 0.000000432 18 6 0.000000323 -0.000001089 -0.000001508 19 6 0.000000044 -0.000000606 -0.000000115 20 6 -0.000000368 0.000002248 0.000000489 21 6 0.000000168 -0.000002007 0.000003836 22 6 0.000000571 -0.000002756 -0.000001834 23 6 -0.000000138 0.000000963 0.000000254 24 6 0.000000102 -0.000000335 -0.000001361 25 6 -0.000000285 0.000000045 0.000005128 26 6 0.000000243 -0.000001128 -0.000001710 27 6 -0.000000153 0.000001316 -0.000000785 28 6 0.000000180 -0.000000364 -0.000001513 29 6 -0.000000295 0.000002141 -0.000000595 30 6 -0.000000109 0.000001287 -0.000000956 31 6 -0.000000357 0.000002071 -0.000000722 32 1 0.000000357 -0.000001426 -0.000002022 33 1 0.000000113 -0.000001412 0.000001591 34 1 0.000000338 -0.000002598 0.000000920 35 1 -0.000000166 0.000002009 -0.000002390 36 1 -0.000000070 0.000001488 -0.000002796 37 1 0.000000147 0.000000666 -0.000004039 38 1 -0.000000345 0.000001547 0.000001829 39 1 -0.000000480 0.000002898 0.000000674 40 1 0.000000282 -0.000001607 -0.000000258 41 1 -0.000000587 0.000003468 0.000000704 42 1 0.000000264 -0.000003145 0.000003249 43 1 0.000000702 -0.000003738 -0.000001887 44 1 -0.000000540 0.000001021 0.000006040 45 1 0.000000510 -0.000002399 -0.000002137 46 1 -0.000000262 0.000001982 -0.000000547 47 1 0.000000260 -0.000001006 -0.000001774 48 1 -0.000000514 0.000003399 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001654 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 0.000000040 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 75 129 DE= 5.91D-12 DEPred=-1.22D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00175 0.00266 0.00391 0.00478 0.00596 Eigenvalues --- 0.00686 0.00954 0.01339 0.01518 0.01534 Eigenvalues --- 0.01640 0.01838 0.01947 0.02087 0.02109 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02213 0.02238 0.02265 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02523 0.02711 0.02804 0.03045 0.04128 Eigenvalues --- 0.04904 0.05216 0.05343 0.05640 0.05717 Eigenvalues --- 0.05749 0.05867 0.06929 0.07112 0.07302 Eigenvalues --- 0.07862 0.08505 0.08763 0.09270 0.12387 Eigenvalues --- 0.14564 0.14882 0.15458 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16354 0.17271 Eigenvalues --- 0.17596 0.19511 0.20776 0.21140 0.22042 Eigenvalues --- 0.22503 0.22751 0.23306 0.23920 0.24115 Eigenvalues --- 0.24298 0.24599 0.24922 0.24981 0.25200 Eigenvalues --- 0.25316 0.25865 0.25993 0.27153 0.27998 Eigenvalues --- 0.28425 0.29217 0.29759 0.31170 0.31735 Eigenvalues --- 0.32690 0.33947 0.34188 0.34306 0.34573 Eigenvalues --- 0.34579 0.34683 0.34800 0.35186 0.35306 Eigenvalues --- 0.35473 0.35537 0.35547 0.35597 0.35662 Eigenvalues --- 0.35722 0.35772 0.36003 0.36110 0.36542 Eigenvalues --- 0.37044 0.40513 0.41052 0.42347 0.42608 Eigenvalues --- 0.43090 0.43533 0.44518 0.45940 0.46390 Eigenvalues --- 0.46839 0.47058 0.47363 0.47568 0.47670 Eigenvalues --- 0.48092 0.49861 0.50061 0.50385 0.52663 Eigenvalues --- 0.52924 0.53299 0.55073 0.56576 0.60827 Eigenvalues --- 0.63987 0.67313 1.30332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.47709035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75341224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 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0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 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0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00001 -0.00001 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.299786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554369 2.612627 2 9 0 -3.554114 -0.918775 1.742597 3 9 0 -6.940533 -0.985300 -1.485678 4 8 0 -0.784112 0.303329 -1.225311 5 7 0 -2.199491 2.004268 0.782258 6 7 0 1.568154 -1.038733 0.239119 7 7 0 -1.991306 2.741571 -0.328057 8 7 0 -3.824378 3.467286 0.764439 9 7 0 8.693708 0.786746 -1.728520 10 6 0 -1.506142 -0.181077 -0.119013 11 6 0 -0.868126 -1.540050 0.288638 12 6 0 -1.384178 0.833184 1.043668 13 6 0 -2.976523 -0.397998 -0.489641 14 6 0 -0.782414 -2.491859 -0.907145 15 6 0 0.497506 -1.352336 0.898683 16 6 0 -3.934372 -0.761382 0.455041 17 6 0 -3.421648 -0.240898 -1.802851 18 6 0 2.667404 -0.934158 1.067760 19 6 0 -5.270290 -0.964708 0.156670 20 6 0 -4.753930 -0.436096 -2.156039 21 6 0 -3.301393 2.439519 1.411882 22 6 0 2.413738 -1.175999 2.390435 23 6 0 -5.653371 -0.794690 -1.165191 24 6 0 3.972004 -0.574263 0.481008 25 6 0 -2.989416 3.607830 -0.293997 26 6 0 5.156448 -0.667286 1.223909 27 6 0 4.031449 -0.129823 -0.846041 28 6 0 6.373277 -0.316099 0.661459 29 6 0 5.243961 0.222362 -1.419637 30 6 0 6.418309 0.131014 -0.664603 31 6 0 7.678727 0.494248 -1.254025 32 1 0 -1.521188 -1.971799 1.054355 33 1 0 -0.339224 1.142141 1.125836 34 1 0 -1.713641 0.407243 1.991264 35 1 0 -0.121851 -2.072997 -1.666954 36 1 0 -1.771666 -2.649987 -1.342618 37 1 0 -0.383957 -3.456935 -0.587170 38 1 0 -1.023640 1.239243 -1.343981 39 1 0 -2.696353 0.033149 -2.559913 40 1 0 -5.980226 -1.242374 0.925468 41 1 0 -5.096617 -0.315138 -3.176453 42 1 0 -3.668971 1.986807 2.322315 43 1 0 3.092687 -1.145324 3.229627 44 1 0 -3.111403 4.364573 -1.055488 45 1 0 5.134147 -1.028083 2.246454 46 1 0 3.114002 -0.062479 -1.418677 47 1 0 7.288011 -0.391235 1.238446 48 1 0 5.287306 0.568551 -2.446175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533255 4.239684 6.295226 0.000000 5 N 4.974391 3.361761 6.046365 2.987779 0.000000 6 N 2.561299 5.339706 8.681909 3.078773 4.873398 7 N 5.886104 4.486437 6.302738 2.864857 1.348984 8 N 7.043131 4.501930 5.882089 4.817981 2.186549 9 N 9.345892 12.843932 15.736219 9.503472 11.244917 10 C 3.802844 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350596 2.386870 3.818165 12 C 3.569194 2.875150 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953739 4.144640 6.366070 2.813239 5.007729 15 C 1.744949 4.161224 7.819483 2.982469 4.307452 16 C 5.222685 1.351728 3.585183 3.725765 3.281114 17 C 6.218362 3.612100 3.610717 2.754330 3.635551 18 C 2.535283 6.258029 9.941585 4.324640 5.692321 19 C 6.533483 2.337207 2.342529 4.862466 4.316942 20 C 7.371678 4.107542 2.352072 4.143966 4.595011 21 C 5.818005 3.383989 5.776554 4.225493 1.341662 22 C 1.715563 6.008420 10.127339 5.048591 5.829426 23 C 7.477919 3.588525 1.340086 4.991888 4.853454 24 C 3.981457 7.638897 11.095957 5.128580 6.695291 25 C 7.008508 4.995674 6.174809 4.080494 2.086556 26 C 4.699586 8.729614 12.400804 6.498540 7.838500 27 C 4.972452 8.053835 11.023854 4.849855 6.784565 28 C 6.074763 10.004257 13.502428 7.427773 8.882063 29 C 6.290037 9.418494 12.244374 6.031748 7.964201 30 C 6.756562 10.312414 13.430524 7.226269 8.936944 31 C 8.190393 11.711238 14.695764 8.465041 10.198323 32 H 2.790084 2.390675 6.065827 3.303992 4.042678 33 H 3.267960 3.868240 7.411025 2.535630 2.078918 34 H 3.213934 2.281995 6.430296 3.349802 2.061125 35 H 4.399212 4.973700 6.907269 2.506106 5.190310 36 H 4.819707 3.961409 5.432203 3.116264 5.134221 37 H 3.893099 4.681876 7.064346 3.834962 5.915762 38 H 5.159789 4.537324 6.322839 0.973340 2.547309 39 H 6.417854 4.489265 4.494917 2.347515 3.911814 40 H 6.950562 2.580395 2.608046 5.832207 4.985494 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965076 5.834154 4.872592 2.128720 43 H 2.451873 6.814877 11.087165 6.080677 6.626967 44 H 7.964914 5.994918 6.593060 4.683889 3.127289 45 H 4.425598 8.703545 12.638376 6.989392 8.069775 46 H 4.903153 7.429042 10.097017 3.920013 6.111364 47 H 6.776311 10.866652 14.499146 8.468276 9.795879 48 H 7.116032 9.895891 12.363538 6.198627 8.278659 6 7 8 9 10 6 N 0.000000 7 N 5.223231 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614295 10.952267 13.042339 0.000000 10 C 3.211717 2.970009 4.411945 10.371313 0.000000 11 C 2.487817 4.469242 5.834315 10.045475 1.555652 12 C 3.587149 2.427380 3.601532 10.452319 1.547716 13 C 4.647121 3.294490 4.151144 11.795454 1.531810 14 C 2.991767 5.402366 6.896314 10.060855 2.546498 15 C 1.296017 4.945620 6.474988 8.868799 2.534198 16 C 5.513741 4.081597 4.241399 12.908642 2.561756 17 C 5.450167 3.621604 4.528112 12.159089 2.551089 18 C 1.380554 6.096135 7.849073 6.862727 4.403867 19 C 6.839342 4.972243 4.701342 14.199112 3.854723 20 C 6.787393 4.590335 4.962827 13.509888 3.842218 21 C 6.098041 2.198853 1.322498 12.509046 3.526200 22 C 2.315602 6.491684 7.944687 7.762486 4.759480 23 C 7.360847 5.159134 5.023259 14.444963 4.320940 24 C 2.460231 6.870983 8.786241 5.387842 5.524916 25 C 6.530406 1.322040 1.355434 12.104204 4.072657 26 C 3.739469 8.069652 9.897526 4.831486 6.813952 27 C 2.841041 6.692293 8.789019 4.832755 5.585348 28 C 4.877476 8.960733 10.877352 3.508941 7.919129 29 C 4.225326 7.738672 9.875955 3.509230 6.886092 30 C 5.070406 8.811918 10.866716 2.596025 7.949339 31 C 6.474458 9.970828 12.051331 1.157967 9.279339 32 H 3.328552 4.934363 5.913746 10.940661 2.140959 33 H 3.029946 2.720543 4.205140 9.479848 2.159224 34 H 3.991370 3.302339 3.914611 11.058649 2.200556 35 H 2.749352 5.335501 7.093315 9.268010 2.809225 36 H 4.031431 5.490581 6.787809 11.021983 2.768254 37 H 3.215773 6.408759 7.849088 10.085411 3.494241 38 H 3.796416 2.055594 4.153763 9.735475 1.936663 39 H 5.212441 3.579640 4.910911 11.445201 2.724057 40 H 7.582255 5.775347 5.182133 15.049429 4.715371 41 H 7.523889 5.205746 5.608561 13.909843 4.717778 42 H 6.396958 3.226252 2.154750 13.064656 3.916329 43 H 3.358377 7.322025 8.671742 7.725771 5.769956 44 H 7.264295 2.101882 2.150719 12.353722 4.910884 45 H 4.092165 8.462298 10.132122 5.636000 7.099739 46 H 2.467996 5.925902 8.084946 5.652460 4.800929 47 H 5.842488 9.918373 11.772768 3.488053 8.900786 48 H 4.860685 7.885850 10.086303 3.488009 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489523 0.000000 16 C 3.167945 3.064737 1.393537 3.845118 4.493060 17 C 3.547196 3.661640 1.395470 3.582551 4.888083 18 C 3.670710 4.420339 5.879360 4.269418 2.216284 19 C 4.441563 4.372762 2.449539 4.858490 5.828234 20 C 4.721719 4.817097 2.436700 4.643149 6.143973 21 C 4.797857 2.528162 3.431156 6.003468 5.391954 22 C 3.914168 4.502751 6.160766 4.777123 2.434823 23 C 5.056456 5.074942 2.789130 5.164609 6.511823 24 C 4.939293 5.566523 7.018209 5.311180 3.584967 25 C 5.598214 3.473441 4.010624 6.515598 6.179349 26 C 6.158891 6.712949 8.315888 6.568146 4.720254 27 C 5.223225 5.816133 7.022152 5.362484 4.126422 28 C 7.353569 7.851436 9.420749 7.641882 5.971159 29 C 6.586494 7.097408 8.296150 6.629242 5.512088 30 C 7.536131 8.018107 9.411341 7.667380 6.300801 31 C 8.920027 9.355775 10.719830 8.979314 7.721008 32 H 1.095088 2.808348 2.641737 2.159566 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897961 4.203897 3.029690 35 H 2.159931 4.169752 3.512953 1.090458 2.735955 36 H 2.170102 4.239928 2.692713 1.092365 3.443323 37 H 2.162385 4.697361 4.010986 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764325 3.749628 39 H 3.732508 3.917608 2.133169 3.573580 4.907361 40 H 5.160206 5.044360 3.426037 5.651277 6.478721 41 H 5.602447 5.736747 3.423540 5.338560 6.998338 42 H 4.941588 2.861129 3.751517 6.230575 5.525951 43 H 4.949067 5.360526 7.157288 5.826015 3.494441 44 H 6.457827 4.456508 4.797964 7.242710 7.037475 45 H 6.334228 6.884735 8.582902 6.862473 4.839429 46 H 4.577716 5.205668 6.170104 4.620131 3.725579 47 H 8.291229 8.760366 10.408987 8.610920 6.866594 48 H 7.057957 7.533773 8.547112 6.969665 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767390 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400290 4.187314 6.864885 4.128059 4.807191 22 C 6.649522 7.246364 1.368321 8.004913 8.520173 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908632 7.745530 1.475054 9.256222 9.116744 25 C 4.532551 4.156461 7.381304 5.129677 4.788950 26 C 9.123761 9.106416 2.508175 10.485434 10.473447 27 C 8.096047 7.515084 2.483990 9.392806 8.887788 28 C 10.319327 10.100448 3.778964 11.672539 11.478999 29 C 9.419339 8.686440 3.763419 10.697820 10.046575 30 C 10.451219 9.912552 4.266727 11.768536 11.285607 31 C 11.805150 11.138222 5.704769 13.107084 12.500005 32 H 2.765455 3.843357 4.315227 3.984450 4.807872 33 H 4.122918 4.471168 3.654340 5.449175 5.722863 34 H 2.942331 4.211020 4.673946 4.230572 5.211018 35 H 4.556150 3.776734 4.068852 5.573180 4.937084 36 H 3.387580 2.956005 5.334729 4.162739 3.802218 37 H 4.577953 4.587848 4.291154 5.535408 5.539267 38 H 3.963754 2.855140 4.915686 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333121 4.694766 7.089117 3.995708 5.206079 43 H 7.564740 8.281328 2.213397 8.911514 9.543469 44 H 5.406884 4.676020 8.122766 5.876338 5.191871 45 H 9.247612 9.498325 2.735501 10.612424 10.840040 46 H 7.326585 6.549363 2.672384 8.578583 7.911235 47 H 11.255781 11.134132 4.655525 12.617846 12.511310 48 H 9.758336 8.770118 4.633547 10.981281 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757438 8.824178 0.000000 24 C 7.927907 2.536965 9.767620 0.000000 25 C 2.091005 7.699692 5.218987 8.157935 0.000000 26 C 9.012360 3.023579 11.071414 1.401236 9.323934 27 C 8.091372 3.766464 9.712860 1.400757 7.972913 28 C 10.087408 4.405308 12.173987 2.421843 10.196575 29 C 9.271265 4.947951 10.947647 2.421763 8.973124 30 C 10.203607 5.203665 12.117466 2.791818 10.036478 31 C 11.465347 6.617547 13.394554 4.229876 11.154610 32 H 4.770397 4.231081 4.836001 5.697104 5.925033 33 H 3.246453 3.814680 6.102481 4.684927 3.888324 34 H 2.643253 4.438608 5.189348 5.964125 4.134463 35 H 6.320721 4.867876 5.699434 4.859999 6.509972 36 H 5.985850 5.798787 4.305954 6.373695 6.460867 37 H 6.875741 4.679306 5.931979 5.331529 7.535600 38 H 3.771419 5.620927 5.059967 5.619239 3.252222 39 H 4.683144 7.216717 3.372613 7.354124 4.242476 40 H 4.579200 8.521101 2.162894 9.984528 5.827222 41 H 5.644801 9.388118 2.141289 9.781823 5.304576 42 H 1.081180 6.856188 4.882343 8.266437 3.151920 43 H 7.552454 1.079887 9.794432 2.941805 8.485304 44 H 3.135258 8.549824 5.752533 8.770836 1.080467 45 H 9.158554 2.728230 11.316552 2.161789 9.692155 46 H 7.445089 4.029842 8.801546 2.146367 7.210256 47 H 10.962606 5.069662 13.168888 3.406335 11.134021 48 H 9.599525 5.890131 11.099449 3.406529 9.075969 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151110 8.075784 7.530087 8.391201 33 H 5.786714 4.960744 6.884750 6.204626 7.063449 34 H 6.995825 6.429992 8.227384 7.750912 8.559120 35 H 6.180093 4.658297 7.120034 5.841385 6.973956 36 H 7.649636 6.346177 8.706518 7.581250 8.675792 37 H 6.462062 5.534664 7.555405 6.775226 7.690917 38 H 6.958620 5.260818 7.820182 6.350006 7.554623 39 H 8.744964 6.944583 9.631064 8.024003 9.310148 40 H 11.155505 10.227886 12.390993 11.559729 12.575301 41 H 11.162999 9.422673 12.094960 10.502517 11.794150 42 H 9.281094 8.591569 10.435926 9.826282 10.682643 43 H 2.917281 4.303904 4.247984 5.302282 5.277672 44 H 9.943471 8.441788 10.715211 9.332878 10.435096 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388745 3.331482 0.000000 34 H 9.937608 2.564114 1.782712 0.000000 35 H 8.222547 3.061683 4.264275 4.697653 0.000000 36 H 9.960120 2.503628 4.746092 4.523803 1.777639 37 H 9.003523 2.488679 4.907942 4.832003 1.774800 38 H 8.734660 4.038609 2.564732 3.506022 3.447966 39 H 10.467103 4.296948 4.513387 4.671069 3.444022 40 H 13.940338 4.520143 6.127557 4.696904 6.459964 41 H 12.944507 5.781692 6.577700 6.218655 5.487892 42 H 11.991171 4.678810 3.637613 2.535337 6.706589 43 H 6.619901 5.167467 4.629951 5.200461 5.930458 44 H 11.464978 6.865117 4.777783 5.186222 7.124157 45 H 4.587563 6.826799 5.993618 7.001249 6.635671 46 H 4.601496 5.589845 4.455382 5.929121 3.817665 47 H 2.673790 8.951763 7.780659 9.068299 8.134847 48 H 2.673132 8.066144 6.689254 8.290365 6.069922 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799589 0.000000 39 H 3.088054 4.628129 2.393977 0.000000 40 H 4.983730 6.205689 5.989705 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502538 4.297242 42 H 6.207363 6.992192 4.582396 5.347795 4.209595 43 H 6.843345 5.656726 6.599106 8.271672 9.361427 44 H 7.147125 8.296642 3.769571 4.603997 6.602438 45 H 7.949986 6.661699 7.479995 9.249006 11.194651 46 H 5.529081 4.944639 4.338218 5.922144 9.465313 47 H 9.687188 8.461116 8.854994 10.690892 13.299192 48 H 7.836193 7.198866 6.441483 8.002400 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129729 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508109 4.168238 9.338731 0.000000 45 H 11.601067 9.305386 2.268906 10.390989 0.000000 46 H 8.400469 8.012697 4.772812 7.647638 4.294946 47 H 13.148238 11.264338 4.704699 11.663090 2.461866 48 H 10.447013 10.245235 6.322060 9.321057 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9860177760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000648 -0.000003171 -0.000001981 2 9 0.000000442 -0.000002398 -0.000000311 3 9 -0.000000183 0.000001263 0.000000256 4 8 -0.000000196 0.000001356 0.000000638 5 7 0.000000273 -0.000001173 0.000003183 6 7 0.000000164 -0.000000128 -0.000001515 7 7 -0.000000365 0.000000296 0.000003915 8 7 -0.000000141 -0.000001301 0.000005041 9 7 -0.000000477 0.000002731 -0.000000548 10 6 -0.000000097 -0.000000004 0.000000142 11 6 0.000000177 -0.000000389 -0.000001671 12 6 0.000000062 -0.000001498 0.000001430 13 6 -0.000000022 0.000000377 0.000000108 14 6 0.000000034 0.000001048 -0.000002780 15 6 0.000000293 -0.000001108 -0.000001528 16 6 0.000000010 -0.000000877 -0.000000047 17 6 -0.000000273 0.000001909 0.000000520 18 6 0.000000167 -0.000001196 -0.000001609 19 6 0.000000201 -0.000000620 0.000000018 20 6 -0.000000437 0.000002241 0.000000503 21 6 -0.000000050 -0.000002015 0.000003586 22 6 0.000000523 -0.000002770 -0.000001731 23 6 -0.000000189 0.000001000 0.000000116 24 6 0.000000174 -0.000000261 -0.000001328 25 6 -0.000000360 0.000000176 0.000005028 26 6 0.000000308 -0.000001165 -0.000001693 27 6 -0.000000174 0.000001352 -0.000000819 28 6 0.000000078 -0.000000365 -0.000001393 29 6 -0.000000340 0.000002106 -0.000000666 30 6 -0.000000190 0.000001282 -0.000000966 31 6 -0.000000103 0.000002149 -0.000000826 32 1 0.000000323 -0.000001433 -0.000001974 33 1 0.000000152 -0.000001455 0.000001536 34 1 0.000000356 -0.000002573 0.000000969 35 1 -0.000000157 0.000002008 -0.000002417 36 1 -0.000000039 0.000001484 -0.000002782 37 1 0.000000149 0.000000666 -0.000004050 38 1 -0.000000378 0.000001537 0.000001812 39 1 -0.000000511 0.000002906 0.000000659 40 1 0.000000245 -0.000001609 -0.000000278 41 1 -0.000000578 0.000003479 0.000000691 42 1 0.000000327 -0.000003122 0.000003252 43 1 0.000000689 -0.000003736 -0.000001875 44 1 -0.000000549 0.000001049 0.000006050 45 1 0.000000507 -0.000002368 -0.000002119 46 1 -0.000000271 0.000001920 -0.000000582 47 1 0.000000286 -0.000000962 -0.000001738 48 1 -0.000000509 0.000003362 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000036 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 75 130 DE= -2.14D-11 DEPred=-3.30D-11 R= 6.48D-01 Trust test= 6.48D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00193 0.00269 0.00390 0.00480 0.00595 Eigenvalues --- 0.00687 0.00953 0.01343 0.01518 0.01534 Eigenvalues --- 0.01640 0.01838 0.01947 0.02087 0.02109 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02213 0.02238 0.02265 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02522 0.02711 0.02804 0.03049 0.04126 Eigenvalues --- 0.04904 0.05217 0.05343 0.05639 0.05717 Eigenvalues --- 0.05749 0.05867 0.06926 0.07112 0.07301 Eigenvalues --- 0.07860 0.08504 0.08750 0.09267 0.12386 Eigenvalues --- 0.14521 0.14873 0.15457 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16060 0.16096 0.16354 0.17268 Eigenvalues --- 0.17586 0.19475 0.20768 0.21145 0.22042 Eigenvalues --- 0.22504 0.22751 0.23307 0.23921 0.24117 Eigenvalues --- 0.24296 0.24601 0.24922 0.24981 0.25200 Eigenvalues --- 0.25315 0.25865 0.25993 0.27153 0.27999 Eigenvalues --- 0.28412 0.29209 0.29752 0.31168 0.31715 Eigenvalues --- 0.32686 0.33943 0.34186 0.34302 0.34572 Eigenvalues --- 0.34579 0.34683 0.34797 0.35168 0.35306 Eigenvalues --- 0.35473 0.35537 0.35543 0.35594 0.35663 Eigenvalues --- 0.35722 0.35771 0.36003 0.36110 0.36531 Eigenvalues --- 0.37034 0.40489 0.40978 0.42336 0.42595 Eigenvalues --- 0.43088 0.43533 0.44530 0.45939 0.46392 Eigenvalues --- 0.46840 0.47060 0.47364 0.47569 0.47672 Eigenvalues --- 0.48087 0.49870 0.50018 0.50379 0.52665 Eigenvalues --- 0.52923 0.53297 0.55073 0.56576 0.60822 Eigenvalues --- 0.63988 0.67264 1.30324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.05821807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92838032D-03 Quartic linear search produced a step of -0.27434. Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 -0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 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1.92133 A58 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 -0.00000 0.00000 -0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 -0.00000 0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 -0.00000 0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 -0.00000 0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 0.00000 -0.00000 0.00000 -0.00000 2.09236 A81 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 -0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 -0.00000 0.00000 -2.89691 D6 -0.81804 -0.00000 0.00000 -0.00000 0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 -0.00000 0.00000 1.30441 D8 3.02889 -0.00000 -0.00000 -0.00000 -0.00001 3.02888 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 -0.00000 -0.00000 -0.00000 -1.02038 D11 1.05647 -0.00000 -0.00000 -0.00000 -0.00000 1.05646 D12 3.12623 0.00000 -0.00000 -0.00000 -0.00000 3.12622 D13 1.96554 -0.00000 -0.00001 -0.00000 -0.00001 1.96553 D14 -2.24080 -0.00000 -0.00001 -0.00001 -0.00001 -2.24082 D15 -0.17104 -0.00000 -0.00001 -0.00000 -0.00001 -0.17105 D16 -0.02011 0.00000 -0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 -0.00000 0.00000 3.12830 D18 -3.01894 0.00000 0.00000 0.00000 0.00001 -3.01893 D19 0.12947 0.00000 0.00001 0.00000 0.00001 0.12948 D20 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 -0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 -0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 -0.00000 0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 -0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92498 0.00000 -0.00000 0.00000 0.00000 -0.92498 D31 1.22746 0.00000 -0.00000 0.00000 0.00000 1.22747 D32 -3.00605 -0.00000 -0.00000 0.00000 0.00000 -3.00605 D33 -2.99103 -0.00000 -0.00000 0.00000 0.00000 -2.99102 D34 -0.83858 -0.00000 -0.00000 0.00000 0.00000 -0.83858 D35 1.21109 -0.00000 -0.00000 0.00000 0.00000 1.21109 D36 1.16896 0.00000 -0.00000 0.00000 0.00000 1.16896 D37 -2.96179 0.00000 -0.00000 0.00000 0.00000 -2.96179 D38 -0.91212 0.00000 -0.00000 0.00000 0.00000 -0.91212 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 -0.00000 -0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00000 0.00000 -0.85262 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91229 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25989 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 -0.00000 0.00000 0.00000 -3.04127 D49 0.10201 -0.00000 -0.00000 0.00000 0.00000 0.10201 D50 1.18381 0.00000 -0.00000 0.00000 0.00000 1.18381 D51 -1.95609 0.00000 -0.00000 0.00000 0.00000 -1.95609 D52 -0.93496 0.00000 -0.00000 0.00000 0.00000 -0.93495 D53 2.20833 0.00000 -0.00000 0.00000 0.00000 2.20833 D54 1.10697 -0.00000 -0.00000 0.00000 -0.00000 1.10697 D55 -0.99398 -0.00000 -0.00000 0.00000 -0.00000 -0.99398 D56 -3.08675 -0.00000 -0.00000 0.00000 -0.00000 -3.08675 D57 -1.06129 0.00000 -0.00000 0.00000 0.00000 -1.06129 D58 3.12094 0.00000 -0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 -0.00000 0.00000 0.00000 1.02817 D60 -3.12774 0.00000 -0.00000 0.00000 -0.00000 -3.12774 D61 1.05449 0.00000 -0.00000 0.00000 -0.00000 1.05449 D62 -1.03828 0.00000 -0.00000 0.00000 -0.00000 -1.03828 D63 1.86203 -0.00000 -0.00000 0.00000 -0.00000 1.86203 D64 -1.28190 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-0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 -0.00000 0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 -0.00000 -0.00000 -0.00000 -0.00000 0.00708 D89 -2.95577 -0.00000 -0.00002 0.00000 -0.00002 -2.95579 D90 0.18593 -0.00000 -0.00002 0.00000 -0.00002 0.18591 D91 0.19427 -0.00000 -0.00002 0.00000 -0.00002 0.19425 D92 -2.94721 -0.00000 -0.00002 0.00000 -0.00002 -2.94723 D93 3.14094 0.00000 -0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 -0.00000 0.00000 0.00000 -3.13328 D102 0.02160 -0.00000 -0.00000 0.00000 -0.00000 0.02160 D103 0.00821 0.00000 -0.00000 0.00000 0.00000 0.00821 D104 -3.12010 -0.00000 -0.00000 0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 -0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 -0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 -0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.432930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554378 2.612624 2 9 0 -3.554112 -0.918774 1.742598 3 9 0 -6.940534 -0.985286 -1.485675 4 8 0 -0.784111 0.303329 -1.225310 5 7 0 -2.199486 2.004266 0.782263 6 7 0 1.568154 -1.038736 0.239118 7 7 0 -1.991298 2.741573 -0.328049 8 7 0 -3.824382 3.467275 0.764437 9 7 0 8.693705 0.786752 -1.728520 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540053 0.288635 12 6 0 -1.384174 0.833181 1.043670 13 6 0 -2.976522 -0.397996 -0.489640 14 6 0 -0.782415 -2.491859 -0.907150 15 6 0 0.497506 -1.352341 0.898681 16 6 0 -3.934371 -0.761379 0.455042 17 6 0 -3.421648 -0.240893 -1.802850 18 6 0 2.667403 -0.934161 1.067759 19 6 0 -5.270290 -0.964700 0.156672 20 6 0 -4.753930 -0.436087 -2.156037 21 6 0 -3.301396 2.439508 1.411880 22 6 0 2.413737 -1.176005 2.390433 23 6 0 -5.653372 -0.794680 -1.165189 24 6 0 3.972003 -0.574264 0.481007 25 6 0 -2.989413 3.607826 -0.293993 26 6 0 5.156444 -0.667264 1.223916 27 6 0 4.031450 -0.129845 -0.846049 28 6 0 6.373273 -0.316075 0.661466 29 6 0 5.243962 0.222341 -1.419644 30 6 0 6.418307 0.131016 -0.664603 31 6 0 7.678725 0.494253 -1.254025 32 1 0 -1.521189 -1.971804 1.054350 33 1 0 -0.339220 1.142137 1.125837 34 1 0 -1.713636 0.407238 1.991266 35 1 0 -0.121851 -2.072996 -1.666958 36 1 0 -1.771667 -2.649985 -1.342624 37 1 0 -0.383959 -3.456936 -0.587178 38 1 0 -1.023636 1.239244 -1.343979 39 1 0 -2.696353 0.033154 -2.559912 40 1 0 -5.980226 -1.242365 0.925470 41 1 0 -5.096619 -0.315126 -3.176451 42 1 0 -3.668977 1.986792 2.322310 43 1 0 3.092686 -1.145332 3.229626 44 1 0 -3.111399 4.364571 -1.055483 45 1 0 5.134142 -1.028043 2.246467 46 1 0 3.114006 -0.062520 -1.418689 47 1 0 7.288005 -0.391192 1.238459 48 1 0 5.287309 0.568513 -2.446188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533255 4.239684 6.295226 0.000000 5 N 4.974390 3.361758 6.046363 2.987779 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873395 7 N 5.886103 4.486436 6.302739 2.864859 1.348984 8 N 7.043131 4.501918 5.882066 4.817976 2.186549 9 N 9.345892 12.843928 15.736218 9.503468 11.244909 10 C 3.802843 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569192 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953739 4.144643 6.366073 2.813237 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258026 9.941584 4.324638 5.692317 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595010 21 C 5.818005 3.383977 5.776536 4.225489 1.341662 22 C 1.715563 6.008417 10.127338 5.048589 5.829422 23 C 7.477919 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638894 11.095956 5.128577 6.695286 25 C 7.008508 4.995668 6.174799 4.080492 2.086557 26 C 4.699586 8.729609 12.400803 6.498534 7.838484 27 C 4.972453 8.053835 11.023854 4.849856 6.784571 28 C 6.074763 10.004252 13.502426 7.427767 8.882047 29 C 6.290037 9.418493 12.244373 6.031748 7.964205 30 C 6.756563 10.312411 13.430523 7.226265 8.936937 31 C 8.190394 11.711234 14.695762 8.465037 10.198316 32 H 2.790085 2.390676 6.065827 3.303992 4.042678 33 H 3.267960 3.868239 7.411024 2.535630 2.078918 34 H 3.213931 2.281994 6.430296 3.349803 2.061125 35 H 4.399212 4.973702 6.907273 2.506104 5.190310 36 H 4.819707 3.961413 5.432208 3.116263 5.134221 37 H 3.893100 4.681879 7.064350 3.834961 5.915762 38 H 5.159788 4.537323 6.322839 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911815 40 H 6.950561 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674313 2.965058 5.834131 4.872587 2.128720 43 H 2.451872 6.814874 11.087163 6.080676 6.626963 44 H 7.964913 5.994913 6.593050 4.683887 3.127289 45 H 4.425598 8.703539 12.638375 6.989385 8.069752 46 H 4.903154 7.429044 10.097017 3.920019 6.111382 47 H 6.776311 10.866646 14.499144 8.468268 9.795857 48 H 7.116033 9.895892 12.363536 6.198629 8.278671 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046952 2.253966 0.000000 9 N 7.614295 10.952257 13.042336 0.000000 10 C 3.211716 2.970011 4.411939 10.371309 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587146 2.427380 3.601532 10.452313 1.547717 13 C 4.647120 3.294492 4.151132 11.795451 1.531810 14 C 2.991767 5.402367 6.896306 10.060855 2.546497 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081598 4.241384 12.908639 2.561756 17 C 5.450166 3.621608 4.528096 12.159086 2.551089 18 C 1.380554 6.096130 7.849071 6.862728 4.403865 19 C 6.839342 4.972244 4.701322 14.199109 3.854723 20 C 6.787393 4.590338 4.962808 13.509886 3.842218 21 C 6.098038 2.198853 1.322498 12.509043 3.526194 22 C 2.315602 6.491679 7.944686 7.762486 4.759478 23 C 7.360847 5.159135 5.023238 14.444961 4.320940 24 C 2.460230 6.870976 8.786238 5.387843 5.524914 25 C 6.530403 1.322039 1.355434 12.104197 4.072654 26 C 3.739471 8.069633 9.897513 4.831486 6.813946 27 C 2.841038 6.692299 8.789029 4.832756 5.585348 28 C 4.877477 8.960714 10.877339 3.508941 7.919124 29 C 4.225325 7.738675 9.875963 3.509230 6.886092 30 C 5.070406 8.811909 10.866713 2.596025 7.949336 31 C 6.474458 9.970818 12.051328 1.157967 9.279335 32 H 3.328552 4.934365 5.913740 10.940661 2.140959 33 H 3.029943 2.720541 4.205143 9.479841 2.159224 34 H 3.991367 3.302339 3.914612 11.058643 2.200556 35 H 2.749352 5.335502 7.093307 9.268009 2.809225 36 H 4.031431 5.490583 6.787799 11.021982 2.768255 37 H 3.215774 6.408760 7.849081 10.085412 3.494241 38 H 3.796414 2.055597 4.153759 9.735468 1.936663 39 H 5.212441 3.579644 4.910899 11.445198 2.724058 40 H 7.582255 5.775346 5.182114 15.049427 4.715371 41 H 7.523889 5.205749 5.608541 13.909841 4.717778 42 H 6.396956 3.226252 2.154750 13.064655 3.916321 43 H 3.358377 7.322020 8.671743 7.725773 5.769954 44 H 7.264292 2.101882 2.150719 12.353714 4.910881 45 H 4.092168 8.462271 10.132100 5.636000 7.099732 46 H 2.467991 5.925923 8.084968 5.652460 4.800934 47 H 5.842490 9.918348 11.772748 3.488053 8.900779 48 H 4.860682 7.885862 10.086320 3.488010 7.220013 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420335 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797852 2.528162 3.431145 6.003461 5.391952 22 C 3.914168 4.502747 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566518 7.018207 5.311181 3.584967 25 C 5.598212 3.473441 4.010618 6.515594 6.179348 26 C 6.158893 6.712936 8.315884 6.568153 4.720256 27 C 5.223222 5.816136 7.022152 5.362476 4.126420 28 C 7.353570 7.851423 9.420744 7.641888 5.971160 29 C 6.586492 7.097410 8.296149 6.629234 5.512087 30 C 7.536130 8.018101 9.411338 7.667379 6.300801 31 C 8.920026 9.355769 10.719827 8.979314 7.721007 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897962 4.203897 3.029688 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749627 39 H 3.732508 3.917609 2.133169 3.573580 4.907361 40 H 5.160207 5.044359 3.426037 5.651281 6.478721 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751502 6.230567 5.525948 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334232 6.884717 8.582897 6.862486 4.839431 46 H 4.577711 5.205681 6.170106 4.620114 3.725576 47 H 8.291231 8.760349 10.408981 8.610930 6.866595 48 H 7.057953 7.533780 8.547112 6.969653 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400276 4.187302 6.864884 4.128042 4.807176 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532544 4.156454 7.381300 5.129668 4.788942 26 C 9.123757 9.106414 2.508175 10.485431 10.473445 27 C 8.096047 7.515083 2.483990 9.392806 8.887788 28 C 10.319323 10.100444 3.778964 11.672536 11.478997 29 C 9.419339 8.686439 3.763419 10.697819 10.046574 30 C 10.451216 9.912550 4.266727 11.768534 11.285605 31 C 11.805148 11.138219 5.704769 13.107082 12.500003 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122917 4.471167 3.654336 5.449174 5.722862 34 H 2.942331 4.211021 4.673941 4.230572 5.211019 35 H 4.556153 3.776735 4.068852 5.573183 4.937087 36 H 3.387584 2.956006 5.334729 4.162744 3.802221 37 H 4.577956 4.587848 4.291156 5.535412 5.539269 38 H 3.963754 2.855141 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333101 4.694751 7.089117 3.995685 5.206059 43 H 7.564738 8.281326 2.213398 8.911512 9.543468 44 H 5.406878 4.676014 8.122763 5.876331 5.191863 45 H 9.247607 9.498322 2.735502 10.612421 10.840039 46 H 7.326587 6.549364 2.672384 8.578584 7.911236 47 H 11.255776 11.134128 4.655525 12.617842 12.511308 48 H 9.758337 8.770117 4.633547 10.981281 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757420 8.824177 0.000000 24 C 7.927905 2.536965 9.767619 0.000000 25 C 2.091005 7.699690 5.218977 8.157930 0.000000 26 C 9.012348 3.023578 11.071412 1.401236 9.323917 27 C 8.091381 3.766466 9.712859 1.400757 7.972921 28 C 10.087396 4.405308 12.173985 2.421843 10.196558 29 C 9.271272 4.947953 10.947646 2.421763 8.973130 30 C 10.203604 5.203666 12.117464 2.791818 10.036472 31 C 11.465344 6.617548 13.394552 4.229876 11.154603 32 H 4.770392 4.231081 4.836001 5.697104 5.925030 33 H 3.246456 3.814676 6.102480 4.684920 3.888325 34 H 2.643254 4.438603 5.189348 5.964119 4.134463 35 H 6.320715 4.867876 5.699437 4.859999 6.509968 36 H 5.985842 5.798787 4.305958 6.373695 6.460862 37 H 6.875735 4.679307 5.931983 5.331531 7.535597 38 H 3.771416 5.620924 5.059967 5.619234 3.252220 39 H 4.683134 7.216717 3.372613 7.354123 4.242470 40 H 4.579183 8.521099 2.162894 9.984526 5.827213 41 H 5.644786 9.388117 2.141289 9.781822 5.304567 42 H 1.081180 6.856189 4.882321 8.266436 3.151920 43 H 7.552454 1.079887 9.794431 2.941806 8.485301 44 H 3.135258 8.549821 5.752524 8.770831 1.080467 45 H 9.158534 2.728228 11.316550 2.161789 9.692130 46 H 7.445108 4.029844 8.801547 2.146367 7.210278 47 H 10.962588 5.069661 13.168886 3.406335 11.133997 48 H 9.599540 5.890133 11.099448 3.406530 9.075985 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151108 8.075786 7.530085 8.391201 33 H 5.786698 4.960749 6.884735 6.204628 7.063442 34 H 6.995811 6.429995 8.227371 7.750913 8.559114 35 H 6.180100 4.658287 7.120039 5.841377 6.973956 36 H 7.649642 6.346169 8.706523 7.581242 8.675791 37 H 6.462073 5.534653 7.555415 6.775217 7.690918 38 H 6.958609 5.260821 7.820171 6.350007 7.554617 39 H 8.744962 6.944583 9.631062 8.024002 9.310145 40 H 11.155502 10.227886 12.390990 11.559728 12.575299 41 H 11.162998 9.422672 12.094958 10.502516 11.794148 42 H 9.281084 8.591578 10.435917 9.826290 10.682642 43 H 2.917279 4.303907 4.247983 5.302285 5.277674 44 H 9.943453 8.441797 10.715193 9.332884 10.435089 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388738 3.331484 0.000000 34 H 9.937601 2.564115 1.782712 0.000000 35 H 8.222546 3.061683 4.264273 4.697653 0.000000 36 H 9.960120 2.503628 4.746092 4.523804 1.777639 37 H 9.003524 2.488680 4.907942 4.832004 1.774800 38 H 8.734654 4.038609 2.564731 3.506022 3.447965 39 H 10.467101 4.296947 4.513387 4.671070 3.444023 40 H 13.940336 4.520144 6.127556 4.696904 6.459968 41 H 12.944505 5.781691 6.577700 6.218656 5.487894 42 H 11.991170 4.678802 3.637618 2.535338 6.706581 43 H 6.619903 5.167467 4.629948 5.200455 5.930459 44 H 11.464970 6.865115 4.777784 5.186223 7.124153 45 H 4.587563 6.826804 5.993595 7.001230 6.635683 46 H 4.601497 5.589841 4.455399 5.929131 3.817646 47 H 2.673790 8.951766 7.780639 9.068282 8.134856 48 H 2.673132 8.066140 6.689263 8.290371 6.069908 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799587 0.000000 39 H 3.088053 4.628129 2.393978 0.000000 40 H 4.983735 6.205694 5.989705 4.955669 0.000000 41 H 4.457554 6.227718 4.728975 2.502537 4.297242 42 H 6.207352 6.992184 4.582393 5.347783 4.209571 43 H 6.843345 5.656727 6.599103 8.271671 9.361425 44 H 7.147121 8.296639 3.769570 4.603992 6.602430 45 H 7.949998 6.661719 7.479981 9.249004 11.194648 46 H 5.529065 4.944616 4.338231 5.922146 9.465314 47 H 9.687197 8.461132 8.854980 10.690888 13.299188 48 H 7.836181 7.198850 6.441488 8.002400 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.430329 7.506897 0.000000 44 H 5.508100 4.168238 9.338729 0.000000 45 H 11.601067 9.305368 2.268899 10.390963 0.000000 46 H 8.400469 8.012715 4.772816 7.647661 4.294946 47 H 13.148236 11.264323 4.704697 11.663064 2.461865 48 H 10.447012 10.245250 6.322065 9.321074 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867168525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1485 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000582 -0.000003162 -0.000002004 2 9 0.000000387 -0.000002424 -0.000000332 3 9 -0.000000213 0.000001255 0.000000233 4 8 -0.000000255 0.000001437 0.000000634 5 7 0.000000054 -0.000001103 0.000003065 6 7 0.000000129 -0.000000185 -0.000001429 7 7 -0.000000305 0.000000111 0.000003800 8 7 -0.000000093 -0.000001231 0.000005099 9 7 -0.000000442 0.000002728 -0.000000567 10 6 -0.000000037 -0.000000020 0.000000201 11 6 0.000000178 -0.000000436 -0.000001599 12 6 0.000000100 -0.000001397 0.000001393 13 6 -0.000000095 0.000000354 0.000000132 14 6 0.000000012 0.000001002 -0.000002792 15 6 0.000000261 -0.000001098 -0.000001571 16 6 0.000000132 -0.000000884 -0.000000089 17 6 -0.000000284 0.000001924 0.000000526 18 6 0.000000240 -0.000001135 -0.000001582 19 6 0.000000151 -0.000000617 -0.000000009 20 6 -0.000000399 0.000002248 0.000000468 21 6 0.000000094 -0.000002034 0.000003653 22 6 0.000000572 -0.000002759 -0.000001767 23 6 -0.000000187 0.000000985 0.000000184 24 6 0.000000160 -0.000000309 -0.000001353 25 6 -0.000000385 0.000000181 0.000005144 26 6 0.000000286 -0.000001113 -0.000001705 27 6 -0.000000154 0.000001330 -0.000000836 28 6 0.000000110 -0.000000447 -0.000001349 29 6 -0.000000439 0.000002144 -0.000000648 30 6 -0.000000270 0.000001238 -0.000000916 31 6 -0.000000007 0.000002203 -0.000000868 32 1 0.000000366 -0.000001417 -0.000002019 33 1 0.000000112 -0.000001428 0.000001556 34 1 0.000000366 -0.000002574 0.000000933 35 1 -0.000000162 0.000002011 -0.000002401 36 1 -0.000000052 0.000001485 -0.000002792 37 1 0.000000144 0.000000668 -0.000004048 38 1 -0.000000369 0.000001536 0.000001821 39 1 -0.000000494 0.000002906 0.000000667 40 1 0.000000257 -0.000001613 -0.000000268 41 1 -0.000000589 0.000003471 0.000000688 42 1 0.000000307 -0.000003105 0.000003247 43 1 0.000000714 -0.000003738 -0.000001872 44 1 -0.000000537 0.000001033 0.000006040 45 1 0.000000514 -0.000002416 -0.000002135 46 1 -0.000000256 0.000001993 -0.000000542 47 1 0.000000297 -0.000001016 -0.000001774 48 1 -0.000000501 0.000003421 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000052 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 75 131 DE= 1.14D-11 DEPred=-8.43D-12 R=-1.35D+00 Trust test=-1.35D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00141 0.00268 0.00392 0.00475 0.00595 Eigenvalues --- 0.00690 0.00956 0.01347 0.01519 0.01537 Eigenvalues --- 0.01640 0.01838 0.01948 0.02087 0.02109 Eigenvalues --- 0.02148 0.02153 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02210 0.02214 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02318 0.02501 Eigenvalues --- 0.02526 0.02713 0.02802 0.03042 0.04129 Eigenvalues --- 0.04910 0.05216 0.05344 0.05640 0.05717 Eigenvalues --- 0.05749 0.05865 0.06934 0.07113 0.07339 Eigenvalues --- 0.07871 0.08507 0.08773 0.09279 0.12400 Eigenvalues --- 0.14651 0.14926 0.15470 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16097 0.16354 0.17282 Eigenvalues --- 0.17614 0.19576 0.20814 0.21208 0.22042 Eigenvalues --- 0.22510 0.22751 0.23313 0.23922 0.24119 Eigenvalues --- 0.24298 0.24602 0.24923 0.24982 0.25200 Eigenvalues --- 0.25316 0.25873 0.25996 0.27153 0.28016 Eigenvalues --- 0.28481 0.29220 0.29765 0.31169 0.31747 Eigenvalues --- 0.32695 0.33946 0.34189 0.34310 0.34573 Eigenvalues --- 0.34579 0.34682 0.34801 0.35202 0.35314 Eigenvalues --- 0.35473 0.35537 0.35553 0.35598 0.35663 Eigenvalues --- 0.35723 0.35772 0.36003 0.36110 0.36546 Eigenvalues --- 0.37046 0.40485 0.41143 0.42330 0.42623 Eigenvalues --- 0.43136 0.43543 0.44576 0.45939 0.46423 Eigenvalues --- 0.46842 0.47088 0.47365 0.47582 0.47672 Eigenvalues --- 0.48103 0.49879 0.50110 0.50473 0.52670 Eigenvalues --- 0.52925 0.53313 0.55073 0.56578 0.60883 Eigenvalues --- 0.63989 0.67355 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.17208991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31342 0.68658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 -0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 -0.00000 0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 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1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 -0.00000 0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 0.00000 2.10997 A59 2.25185 0.00000 -0.00000 0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 0.00000 2.06675 A61 2.08215 0.00000 -0.00000 0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 -0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A73 2.07652 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.575372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554382 2.612624 2 9 0 -3.554110 -0.918767 1.742600 3 9 0 -6.940537 -0.985289 -1.485667 4 8 0 -0.784112 0.303323 -1.225315 5 7 0 -2.199482 2.004268 0.782256 6 7 0 1.568153 -1.038736 0.239118 7 7 0 -1.991296 2.741571 -0.328060 8 7 0 -3.824374 3.467281 0.764430 9 7 0 8.693703 0.786763 -1.728513 10 6 0 -1.506140 -0.181080 -0.119015 11 6 0 -0.868127 -1.540054 0.288636 12 6 0 -1.384171 0.833182 1.043664 13 6 0 -2.976523 -0.397998 -0.489640 14 6 0 -0.782417 -2.491863 -0.907147 15 6 0 0.497505 -1.352343 0.898681 16 6 0 -3.934371 -0.761377 0.455045 17 6 0 -3.421651 -0.240899 -1.802849 18 6 0 2.667402 -0.934163 1.067759 19 6 0 -5.270290 -0.964698 0.156677 20 6 0 -4.753933 -0.436093 -2.156035 21 6 0 -3.301388 2.439515 1.411875 22 6 0 2.413736 -1.176009 2.390433 23 6 0 -5.653374 -0.794683 -1.165183 24 6 0 3.972002 -0.574263 0.481009 25 6 0 -2.989409 3.607826 -0.294003 26 6 0 5.156445 -0.667283 1.223911 27 6 0 4.031446 -0.129823 -0.846040 28 6 0 6.373273 -0.316091 0.661462 29 6 0 5.243958 0.222366 -1.419634 30 6 0 6.418306 0.131022 -0.664599 31 6 0 7.678723 0.494261 -1.254020 32 1 0 -1.521190 -1.971803 1.054352 33 1 0 -0.339217 1.142137 1.125829 34 1 0 -1.713632 0.407242 1.991262 35 1 0 -0.121852 -2.073002 -1.666956 36 1 0 -1.771668 -2.649989 -1.342621 37 1 0 -0.383961 -3.456940 -0.587173 38 1 0 -1.023636 1.239238 -1.343986 39 1 0 -2.696356 0.033144 -2.559913 40 1 0 -5.980226 -1.242360 0.925477 41 1 0 -5.096623 -0.315137 -3.176448 42 1 0 -3.668967 1.986802 2.322308 43 1 0 3.092686 -1.145337 3.229626 44 1 0 -3.111396 4.364569 -1.055495 45 1 0 5.134145 -1.028079 2.246456 46 1 0 3.114000 -0.062483 -1.418676 47 1 0 7.288007 -0.391224 1.238451 48 1 0 5.287303 0.568555 -2.446173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533259 4.239684 6.295226 0.000000 5 N 4.974394 3.361757 6.046364 2.987780 0.000000 6 N 2.561299 5.339703 8.681909 3.078772 4.873391 7 N 5.886108 4.486435 6.302739 2.864858 1.348984 8 N 7.043135 4.501919 5.882073 4.817977 2.186549 9 N 9.345892 12.843924 15.736220 9.503468 11.244900 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350596 2.386869 3.818165 12 C 3.569196 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953737 4.144645 6.366074 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982470 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258024 9.941584 4.324640 5.692315 19 C 6.533481 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818007 3.383978 5.776542 4.225490 1.341662 22 C 1.715563 6.008415 10.127337 5.048593 5.829423 23 C 7.477917 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638891 11.095957 5.128578 6.695281 25 C 7.008512 4.995667 6.174802 4.080492 2.086557 26 C 4.699586 8.729608 12.400803 6.498538 7.838489 27 C 4.972452 8.053829 11.023854 4.849852 6.784553 28 C 6.074763 10.004250 13.502427 7.427770 8.882049 29 C 6.290037 9.418487 12.244374 6.031744 7.964188 30 C 6.756562 10.312407 13.430524 7.226265 8.936929 31 C 8.190393 11.711230 14.695764 8.465037 10.198307 32 H 2.790084 2.390677 6.065825 3.303992 4.042679 33 H 3.267966 3.868239 7.411024 2.535630 2.078918 34 H 3.213933 2.281993 6.430297 3.349803 2.061125 35 H 4.399211 4.973704 6.907275 2.506104 5.190310 36 H 4.819706 3.961416 5.432209 3.116261 5.134222 37 H 3.893096 4.681881 7.064350 3.834961 5.915762 38 H 5.159793 4.537323 6.322840 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911816 40 H 6.950558 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674314 2.965061 5.834138 4.872588 2.128720 43 H 2.451873 6.814871 11.087162 6.080680 6.626965 44 H 7.964918 5.994912 6.593053 4.683888 3.127289 45 H 4.425598 8.703539 12.638375 6.989391 8.069764 46 H 4.903153 7.429037 10.097018 3.920010 6.111354 47 H 6.776311 10.866645 14.499145 8.468273 9.795864 48 H 7.116032 9.895885 12.363538 6.198623 8.278646 6 7 8 9 10 6 N 0.000000 7 N 5.223225 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614295 10.952249 13.042324 0.000000 10 C 3.211715 2.970010 4.411940 10.371307 0.000000 11 C 2.487817 4.469243 5.834310 10.045475 1.555651 12 C 3.587142 2.427380 3.601532 10.452305 1.547717 13 C 4.647119 3.294491 4.151135 11.795451 1.531810 14 C 2.991769 5.402366 6.896309 10.060859 2.546497 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513739 4.081597 4.241386 12.908637 2.561756 17 C 5.450166 3.621608 4.528102 12.159088 2.551089 18 C 1.380554 6.096130 7.849068 6.862728 4.403865 19 C 6.839341 4.972243 4.701327 14.199108 3.854723 20 C 6.787393 4.590338 4.962814 13.509888 3.842218 21 C 6.098034 2.198852 1.322498 12.509031 3.526196 22 C 2.315602 6.491683 7.944687 7.762486 4.759480 23 C 7.360847 5.159135 5.023244 14.444962 4.320940 24 C 2.460230 6.870973 8.786232 5.387843 5.524913 25 C 6.530400 1.322039 1.355434 12.104187 4.072655 26 C 3.739470 8.069640 9.897517 4.831486 6.813948 27 C 2.841040 6.692281 8.789009 4.832756 5.585343 28 C 4.877476 8.960718 10.877340 3.508941 7.919125 29 C 4.225326 7.738657 9.875943 3.509230 6.886087 30 C 5.070406 8.811902 10.866703 2.596025 7.949334 31 C 6.474458 9.970811 12.051316 1.157967 9.279334 32 H 3.328552 4.934364 5.913742 10.940661 2.140959 33 H 3.029937 2.720542 4.205143 9.479831 2.159224 34 H 3.991362 3.302339 3.914612 11.058634 2.200556 35 H 2.749353 5.335501 7.093309 9.268013 2.809225 36 H 4.031432 5.490582 6.787802 11.021986 2.768254 37 H 3.215777 6.408760 7.849083 10.085418 3.494241 38 H 3.796413 2.055596 4.153760 9.735466 1.936663 39 H 5.212441 3.579644 4.910904 11.445201 2.724058 40 H 7.582254 5.775346 5.182118 15.049425 4.715371 41 H 7.523890 5.205750 5.608548 13.909845 4.717778 42 H 6.396951 3.226252 2.154750 13.064642 3.916323 43 H 3.358377 7.322025 8.671744 7.725772 5.769956 44 H 7.264289 2.101882 2.150719 12.353704 4.910882 45 H 4.092165 8.462287 10.132113 5.636000 7.099736 46 H 2.467994 5.925893 8.084938 5.652460 4.800925 47 H 5.842488 9.918358 11.772755 3.488053 8.900781 48 H 4.860684 7.885836 10.086290 3.488010 7.220006 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845122 4.493059 17 C 3.547195 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420332 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828233 20 C 4.721719 4.817097 2.436700 4.643151 6.143973 21 C 4.797853 2.528162 3.431148 6.003463 5.391951 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056456 5.074942 2.789130 5.164613 6.511822 24 C 4.939292 5.566514 7.018207 5.311182 3.584966 25 C 5.598212 3.473441 4.010619 6.515595 6.179348 26 C 6.158891 6.712939 8.315885 6.568149 4.720255 27 C 5.223224 5.816122 7.022149 5.362485 4.126421 28 C 7.353569 7.851424 9.420745 7.641886 5.971160 29 C 6.586493 7.097396 8.296146 6.629244 5.512087 30 C 7.536130 8.018094 9.411338 7.667383 6.300801 31 C 8.920027 9.355761 10.719826 8.979317 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897962 4.203897 3.029686 35 H 2.159931 4.169750 3.512956 1.090458 2.735955 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160207 5.044359 3.426037 5.651282 6.478719 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941583 2.861129 3.751506 6.230570 5.525947 43 H 4.949067 5.360524 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037474 45 H 6.334229 6.884726 8.582900 6.862476 4.839429 46 H 4.577714 5.205659 6.170101 4.620131 3.725578 47 H 8.291230 8.760353 10.408983 8.610924 6.866594 48 H 7.057955 7.533761 8.547109 6.969667 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400279 4.187306 6.864880 4.128046 4.807181 22 C 6.649519 7.246364 1.368321 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745530 1.475054 9.256219 9.116744 25 C 4.532544 4.156457 7.381299 5.129670 4.788945 26 C 9.123757 9.106416 2.508175 10.485431 10.473446 27 C 8.096044 7.515083 2.483990 9.392804 8.887789 28 C 10.319322 10.100447 3.778964 11.672535 11.478999 29 C 9.419335 8.686440 3.763419 10.697817 10.046575 30 C 10.451214 9.912551 4.266727 11.768533 11.285607 31 C 11.805146 11.138221 5.704769 13.107081 12.500005 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122917 4.471168 3.654333 5.449174 5.722863 34 H 2.942331 4.211021 4.673937 4.230572 5.211019 35 H 4.556155 3.776736 4.068853 5.573185 4.937088 36 H 3.387586 2.956005 5.334730 4.162746 3.802220 37 H 4.577957 4.587848 4.291157 5.535413 5.539269 38 H 3.963754 2.855141 4.915684 5.014319 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333106 4.694756 7.089112 3.995691 5.206066 43 H 7.564737 8.281328 2.213397 8.911510 9.543469 44 H 5.406878 4.676016 8.122762 5.876331 5.191866 45 H 9.247608 9.498324 2.735501 10.612421 10.840040 46 H 7.326582 6.549362 2.672384 8.578581 7.911236 47 H 11.255776 11.134131 4.655525 12.617843 12.511310 48 H 9.758332 8.770117 4.633547 10.981278 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757426 8.824176 0.000000 24 C 7.927898 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218980 8.157926 0.000000 26 C 9.012351 3.023579 11.071413 1.401236 9.323924 27 C 8.091362 3.766464 9.712859 1.400757 7.972903 28 C 10.087396 4.405308 12.173986 2.421843 10.196561 29 C 9.271253 4.947951 10.947646 2.421763 8.973110 30 C 10.203594 5.203665 12.117465 2.791818 10.036464 31 C 11.465332 6.617547 13.394554 4.229876 11.154594 32 H 4.770393 4.231081 4.835999 5.697104 5.925031 33 H 3.246456 3.814679 6.102481 4.684915 3.888325 34 H 2.643254 4.438602 5.189349 5.964113 4.134463 35 H 6.320717 4.867876 5.699439 4.860001 6.509969 36 H 5.985845 5.798786 4.305959 6.373697 6.460863 37 H 6.875737 4.679305 5.931983 5.331534 7.535598 38 H 3.771417 5.620929 5.059967 5.619234 3.252220 39 H 4.683139 7.216719 3.372613 7.354125 4.242473 40 H 4.579187 8.521097 2.162894 9.984525 5.827214 41 H 5.644792 9.388118 2.141289 9.781824 5.304571 42 H 1.081180 6.856187 4.882328 8.266428 3.151920 43 H 7.552454 1.079887 9.794430 2.941805 8.485305 44 H 3.135258 8.549825 5.752526 8.770828 1.080467 45 H 9.158545 2.728230 11.316551 2.161789 9.692146 46 H 7.445080 4.029842 8.801546 2.146367 7.210247 47 H 10.962593 5.069662 13.168887 3.406335 11.134007 48 H 9.599513 5.890132 11.099449 3.406530 9.075956 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075785 7.530087 8.391201 33 H 5.786701 4.960730 6.884736 6.204610 7.063433 34 H 6.995812 6.429981 8.227370 7.750900 8.559107 35 H 6.180096 4.658298 7.120037 5.841387 6.973959 36 H 7.649639 6.346178 8.706521 7.581251 8.675795 37 H 6.462068 5.534668 7.555412 6.775231 7.690923 38 H 6.958615 5.260812 7.820176 6.349999 7.554615 39 H 8.744965 6.944584 9.631065 8.024003 9.310148 40 H 11.155501 10.227883 12.390989 11.559726 12.575297 41 H 11.163000 9.422674 12.094961 10.502519 11.794152 42 H 9.281085 8.591560 10.435915 9.826270 10.682631 43 H 2.917281 4.303904 4.247984 5.302283 5.277672 44 H 9.943461 8.441778 10.715198 9.332865 10.435081 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388729 3.331485 0.000000 34 H 9.937593 2.564116 1.782712 0.000000 35 H 8.222550 3.061683 4.264271 4.697652 0.000000 36 H 9.960123 2.503628 4.746091 4.523805 1.777639 37 H 9.003530 2.488680 4.907941 4.832004 1.774800 38 H 8.734652 4.038609 2.564731 3.506022 3.447964 39 H 10.467104 4.296946 4.513388 4.671070 3.444023 40 H 13.940335 4.520143 6.127556 4.696904 6.459970 41 H 12.944509 5.781689 6.577700 6.218656 5.487896 42 H 11.991158 4.678805 3.637617 2.535338 6.706583 43 H 6.619902 5.167467 4.629951 5.200455 5.930458 44 H 11.464962 6.865116 4.777784 5.186223 7.124154 45 H 4.587563 6.826801 5.993607 7.001237 6.635674 46 H 4.601497 5.589844 4.455370 5.929111 3.817665 47 H 2.673790 8.951764 7.780644 9.068284 8.134850 48 H 2.673132 8.066143 6.689239 8.290353 6.069923 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799587 0.000000 39 H 3.088050 4.628128 2.393978 0.000000 40 H 4.983738 6.205695 5.989705 4.955669 0.000000 41 H 4.457553 6.227716 4.728976 2.502537 4.297242 42 H 6.207357 6.992186 4.582394 5.347788 4.209577 43 H 6.843344 5.656725 6.599108 8.271674 9.361422 44 H 7.147121 8.296639 3.769570 4.603995 6.602430 45 H 7.949989 6.661705 7.479992 9.249007 11.194647 46 H 5.529080 4.944640 4.338213 5.922145 9.465310 47 H 9.687192 8.461124 8.854988 10.690892 13.299187 48 H 7.836194 7.198870 6.441474 8.002401 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508104 4.168238 9.338733 0.000000 45 H 11.601068 9.305377 2.268904 10.390980 0.000000 46 H 8.400471 8.012688 4.772812 7.647630 4.294946 47 H 13.148239 11.264326 4.704698 11.663075 2.461866 48 H 10.447015 10.245224 6.322061 9.321043 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866999169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3533. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3533. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000600 -0.000003183 -0.000001988 2 9 0.000000392 -0.000002431 -0.000000329 3 9 -0.000000201 0.000001263 0.000000242 4 8 -0.000000250 0.000001436 0.000000627 5 7 0.000000084 -0.000001120 0.000003052 6 7 0.000000153 -0.000000170 -0.000001455 7 7 -0.000000246 0.000000187 0.000003788 8 7 -0.000000128 -0.000001282 0.000005060 9 7 -0.000000423 0.000002736 -0.000000580 10 6 -0.000000024 -0.000000010 0.000000192 11 6 0.000000140 -0.000000430 -0.000001628 12 6 0.000000106 -0.000001398 0.000001411 13 6 -0.000000069 0.000000369 0.000000095 14 6 0.000000017 0.000000986 -0.000002807 15 6 0.000000317 -0.000001091 -0.000001552 16 6 0.000000076 -0.000000898 -0.000000031 17 6 -0.000000299 0.000001918 0.000000493 18 6 0.000000147 -0.000001156 -0.000001598 19 6 0.000000158 -0.000000614 -0.000000014 20 6 -0.000000419 0.000002244 0.000000492 21 6 0.000000041 -0.000002022 0.000003675 22 6 0.000000570 -0.000002758 -0.000001722 23 6 -0.000000171 0.000000993 0.000000155 24 6 0.000000201 -0.000000309 -0.000001328 25 6 -0.000000381 0.000000158 0.000005172 26 6 0.000000331 -0.000001093 -0.000001687 27 6 -0.000000164 0.000001324 -0.000000895 28 6 0.000000084 -0.000000381 -0.000001426 29 6 -0.000000295 0.000002103 -0.000000601 30 6 -0.000000148 0.000001279 -0.000000999 31 6 -0.000000248 0.000002137 -0.000000749 32 1 0.000000355 -0.000001417 -0.000002002 33 1 0.000000123 -0.000001432 0.000001553 34 1 0.000000361 -0.000002579 0.000000941 35 1 -0.000000160 0.000002016 -0.000002395 36 1 -0.000000050 0.000001489 -0.000002788 37 1 0.000000141 0.000000673 -0.000004045 38 1 -0.000000376 0.000001536 0.000001828 39 1 -0.000000486 0.000002908 0.000000672 40 1 0.000000258 -0.000001610 -0.000000266 41 1 -0.000000587 0.000003476 0.000000691 42 1 0.000000295 -0.000003115 0.000003244 43 1 0.000000703 -0.000003736 -0.000001886 44 1 -0.000000534 0.000001030 0.000006043 45 1 0.000000505 -0.000002378 -0.000002131 46 1 -0.000000260 0.000001953 -0.000000553 47 1 0.000000276 -0.000000982 -0.000001756 48 1 -0.000000517 0.000003379 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000016 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 75 132 DE= -4.05D-11 DEPred=-1.58D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00184 0.00268 0.00391 0.00479 0.00595 Eigenvalues --- 0.00689 0.00953 0.01346 0.01518 0.01535 Eigenvalues --- 0.01640 0.01838 0.01947 0.02087 0.02109 Eigenvalues --- 0.02148 0.02153 0.02185 0.02189 0.02201 Eigenvalues --- 0.02204 0.02210 0.02214 0.02238 0.02265 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02523 0.02712 0.02804 0.03048 0.04126 Eigenvalues --- 0.04906 0.05217 0.05343 0.05640 0.05717 Eigenvalues --- 0.05749 0.05867 0.06930 0.07113 0.07319 Eigenvalues --- 0.07863 0.08505 0.08757 0.09271 0.12391 Eigenvalues --- 0.14573 0.14886 0.15461 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16355 0.17272 Eigenvalues --- 0.17594 0.19506 0.20784 0.21170 0.22042 Eigenvalues --- 0.22506 0.22751 0.23309 0.23922 0.24118 Eigenvalues --- 0.24296 0.24601 0.24922 0.24981 0.25200 Eigenvalues --- 0.25315 0.25867 0.25994 0.27153 0.28005 Eigenvalues --- 0.28435 0.29211 0.29757 0.31168 0.31728 Eigenvalues --- 0.32689 0.33945 0.34187 0.34304 0.34573 Eigenvalues --- 0.34579 0.34682 0.34798 0.35179 0.35312 Eigenvalues --- 0.35473 0.35537 0.35546 0.35595 0.35663 Eigenvalues --- 0.35722 0.35771 0.36003 0.36110 0.36534 Eigenvalues --- 0.37039 0.40483 0.41024 0.42335 0.42601 Eigenvalues --- 0.43106 0.43536 0.44548 0.45940 0.46404 Eigenvalues --- 0.46841 0.47070 0.47365 0.47575 0.47672 Eigenvalues --- 0.48091 0.49878 0.50046 0.50416 0.52669 Eigenvalues --- 0.52923 0.53305 0.55073 0.56576 0.60842 Eigenvalues --- 0.63987 0.67280 1.30321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.72074598D-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= 1.84202772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 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D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.750129D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554389 2.612622 2 9 0 -3.554109 -0.918767 1.742600 3 9 0 -6.940538 -0.985282 -1.485666 4 8 0 -0.784112 0.303323 -1.225315 5 7 0 -2.199479 2.004267 0.782258 6 7 0 1.568152 -1.038737 0.239118 7 7 0 -1.991293 2.741571 -0.328057 8 7 0 -3.824374 3.467277 0.764431 9 7 0 8.693702 0.786768 -1.728513 10 6 0 -1.506140 -0.181080 -0.119016 11 6 0 -0.868128 -1.540056 0.288634 12 6 0 -1.384169 0.833181 1.043664 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782417 -2.491864 -0.907150 15 6 0 0.497505 -1.352346 0.898680 16 6 0 -3.934371 -0.761375 0.455045 17 6 0 -3.421651 -0.240896 -1.802849 18 6 0 2.667402 -0.934165 1.067758 19 6 0 -5.270291 -0.964695 0.156678 20 6 0 -4.753934 -0.436089 -2.156034 21 6 0 -3.301387 2.439512 1.411876 22 6 0 2.413736 -1.176015 2.390432 23 6 0 -5.653374 -0.794678 -1.165183 24 6 0 3.972001 -0.574264 0.481009 25 6 0 -2.989407 3.607825 -0.294001 26 6 0 5.156443 -0.667271 1.223915 27 6 0 4.031447 -0.129835 -0.846044 28 6 0 6.373271 -0.316078 0.661466 29 6 0 5.243958 0.222356 -1.419638 30 6 0 6.418304 0.131024 -0.664599 31 6 0 7.678721 0.494265 -1.254019 32 1 0 -1.521191 -1.971805 1.054350 33 1 0 -0.339214 1.142134 1.125828 34 1 0 -1.713629 0.407240 1.991263 35 1 0 -0.121852 -2.073003 -1.666958 36 1 0 -1.771669 -2.649988 -1.342624 37 1 0 -0.383964 -3.456942 -0.587176 38 1 0 -1.023636 1.239238 -1.343986 39 1 0 -2.696357 0.033146 -2.559913 40 1 0 -5.980226 -1.242356 0.925478 41 1 0 -5.096624 -0.315131 -3.176447 42 1 0 -3.668967 1.986798 2.322307 43 1 0 3.092685 -1.145345 3.229625 44 1 0 -3.111394 4.364568 -1.055492 45 1 0 5.134142 -1.028058 2.246464 46 1 0 3.114002 -0.062504 -1.418683 47 1 0 7.288004 -0.391201 1.238458 48 1 0 5.287305 0.568536 -2.446179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533260 4.239683 6.295226 0.000000 5 N 4.974395 3.361757 6.046364 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873389 7 N 5.886109 4.486434 6.302739 2.864858 1.348984 8 N 7.043136 4.501916 5.882066 4.817976 2.186549 9 N 9.345892 12.843923 15.736219 9.503466 11.244895 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569197 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953736 4.144646 6.366075 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258023 9.941584 4.324640 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818009 3.383975 5.776537 4.225489 1.341662 22 C 1.715563 6.008414 10.127337 5.048594 5.829423 23 C 7.477918 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638890 11.095956 5.128577 6.695278 25 C 7.008514 4.995665 6.174798 4.080492 2.086557 26 C 4.699586 8.729605 12.400802 6.498536 7.838480 27 C 4.972453 8.053829 11.023854 4.849853 6.784556 28 C 6.074763 10.004248 13.502426 7.427767 8.882040 29 C 6.290037 9.418487 12.244374 6.031744 7.964189 30 C 6.756562 10.312406 13.430523 7.226264 8.936925 31 C 8.190394 11.711229 14.695763 8.465035 10.198303 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267968 3.868239 7.411024 2.535629 2.078918 34 H 3.213934 2.281994 6.430298 3.349802 2.061125 35 H 4.399209 4.973705 6.907277 2.506104 5.190310 36 H 4.819705 3.961418 5.432210 3.116260 5.134222 37 H 3.893095 4.681881 7.064350 3.834961 5.915762 38 H 5.159794 4.537322 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950559 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674315 2.965057 5.834132 4.872587 2.128720 43 H 2.451873 6.814871 11.087162 6.080681 6.626965 44 H 7.964919 5.994911 6.593049 4.683887 3.127289 45 H 4.425598 8.703536 12.638375 6.989388 8.069752 46 H 4.903154 7.429038 10.097018 3.920014 6.111364 47 H 6.776311 10.866642 14.499144 8.468269 9.795852 48 H 7.116033 9.895885 12.363538 6.198624 8.278651 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952244 13.042320 0.000000 10 C 3.211714 2.970011 4.411938 10.371305 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587140 2.427380 3.601532 10.452301 1.547717 13 C 4.647119 3.294492 4.151131 11.795449 1.531810 14 C 2.991770 5.402367 6.896306 10.060859 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081597 4.241382 12.908636 2.561756 17 C 5.450166 3.621608 4.528097 12.159087 2.551089 18 C 1.380554 6.096128 7.849067 6.862728 4.403864 19 C 6.839341 4.972243 4.701321 14.199107 3.854723 20 C 6.787394 4.590339 4.962808 13.509887 3.842218 21 C 6.098032 2.198852 1.322498 12.509027 3.526194 22 C 2.315602 6.491682 7.944687 7.762486 4.759480 23 C 7.360847 5.159135 5.023237 14.444961 4.320940 24 C 2.460231 6.870970 8.786230 5.387843 5.524912 25 C 6.530399 1.322040 1.355434 12.104182 4.072654 26 C 3.739471 8.069631 9.897509 4.831486 6.813945 27 C 2.841039 6.692285 8.789014 4.832756 5.585344 28 C 4.877477 8.960709 10.877331 3.508941 7.919122 29 C 4.225325 7.738660 9.875946 3.509230 6.886087 30 C 5.070406 8.811898 10.866700 2.596025 7.949332 31 C 6.474458 9.970806 12.051313 1.157967 9.279332 32 H 3.328552 4.934365 5.913740 10.940661 2.140959 33 H 3.029934 2.720541 4.205144 9.479827 2.159224 34 H 3.991360 3.302339 3.914612 11.058630 2.200556 35 H 2.749353 5.335502 7.093308 9.268013 2.809225 36 H 4.031432 5.490582 6.787799 11.021987 2.768254 37 H 3.215779 6.408760 7.849081 10.085421 3.494241 38 H 3.796413 2.055596 4.153759 9.735463 1.936663 39 H 5.212441 3.579645 4.910900 11.445200 2.724058 40 H 7.582253 5.775345 5.182112 15.049424 4.715371 41 H 7.523890 5.205750 5.608543 13.909844 4.717778 42 H 6.396949 3.226252 2.154750 13.064639 3.916321 43 H 3.358377 7.322025 8.671745 7.725773 5.769956 44 H 7.264287 2.101882 2.150719 12.353700 4.910881 45 H 4.092167 8.462274 10.132100 5.636000 7.099733 46 H 2.467992 5.925904 8.084949 5.652460 4.800927 47 H 5.842489 9.918345 11.772743 3.488053 8.900778 48 H 4.860683 7.885842 10.086298 3.488010 7.220007 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431145 6.003462 5.391950 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164614 6.511822 24 C 4.939292 5.566511 7.018206 5.311183 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158892 6.712932 8.315883 6.568153 4.720255 27 C 5.223223 5.816124 7.022149 5.362482 4.126420 28 C 7.353569 7.851417 9.420743 7.641890 5.971160 29 C 6.586492 7.097396 8.296146 6.629241 5.512087 30 C 7.536130 8.018091 9.411337 7.667383 6.300801 31 C 8.920027 9.355758 10.719825 8.979318 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160207 5.044359 3.426038 5.651284 6.478720 41 H 5.602446 5.736748 3.423540 5.338563 6.998338 42 H 4.941581 2.861129 3.751503 6.230567 5.525946 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334231 6.884716 8.582897 6.862483 4.839431 46 H 4.577712 5.205665 6.170103 4.620123 3.725576 47 H 8.291231 8.760345 10.408981 8.610930 6.866595 48 H 7.057954 7.533765 8.547109 6.969662 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400275 4.187303 6.864878 4.128041 4.807177 22 C 6.649519 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532542 4.156455 7.381298 5.129667 4.788942 26 C 9.123755 9.106415 2.508175 10.485429 10.473446 27 C 8.096044 7.515083 2.483990 9.392804 8.887789 28 C 10.319320 10.100445 3.778964 11.672534 11.478998 29 C 9.419335 8.686439 3.763419 10.697817 10.046575 30 C 10.451213 9.912550 4.266727 11.768532 11.285606 31 C 11.805145 11.138220 5.704769 13.107080 12.500004 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122917 4.471167 3.654330 5.449174 5.722863 34 H 2.942332 4.211022 4.673934 4.230573 5.211020 35 H 4.556156 3.776738 4.068852 5.573187 4.937091 36 H 3.387588 2.956006 5.334730 4.162748 3.802221 37 H 4.577957 4.587848 4.291158 5.535413 5.539269 38 H 3.963753 2.855141 4.915684 5.014318 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333101 4.694752 7.089110 3.995685 5.206061 43 H 7.564737 8.281328 2.213398 8.911510 9.543469 44 H 5.406876 4.676014 8.122761 5.876329 5.191863 45 H 9.247606 9.498323 2.735502 10.612419 10.840039 46 H 7.326584 6.549364 2.672384 8.578582 7.911237 47 H 11.255774 11.134129 4.655525 12.617841 12.511309 48 H 9.758333 8.770117 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757421 8.824176 0.000000 24 C 7.927896 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218976 8.157924 0.000000 26 C 9.012342 3.023578 11.071412 1.401236 9.323915 27 C 8.091366 3.766466 9.712859 1.400757 7.972907 28 C 10.087388 4.405307 12.173985 2.421843 10.196552 29 C 9.271255 4.947952 10.947646 2.421763 8.973114 30 C 10.203591 5.203666 12.117464 2.791818 10.036460 31 C 11.465329 6.617548 13.394553 4.229876 11.154589 32 H 4.770392 4.231081 4.836000 5.697104 5.925030 33 H 3.246457 3.814678 6.102481 4.684911 3.888325 34 H 2.643254 4.438600 5.189349 5.964110 4.134463 35 H 6.320715 4.867875 5.699441 4.860001 6.509969 36 H 5.985843 5.798787 4.305960 6.373697 6.460861 37 H 6.875735 4.679306 5.931983 5.331536 7.535597 38 H 3.771416 5.620929 5.059967 5.619233 3.252220 39 H 4.683136 7.216719 3.372613 7.354124 4.242472 40 H 4.579182 8.521096 2.162894 9.984524 5.827211 41 H 5.644788 9.388118 2.141289 9.781824 5.304568 42 H 1.081180 6.856186 4.882322 8.266426 3.151920 43 H 7.552455 1.079887 9.794430 2.941805 8.485306 44 H 3.135258 8.549825 5.752523 8.770826 1.080467 45 H 9.158533 2.728228 11.316550 2.161789 9.692132 46 H 7.445090 4.029844 8.801547 2.146367 7.210259 47 H 10.962582 5.069661 13.168886 3.406335 11.133994 48 H 9.599519 5.890133 11.099449 3.406530 9.075964 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151109 8.075786 7.530086 8.391201 33 H 5.786693 4.960732 6.884727 6.204611 7.063429 34 H 6.995805 6.429981 8.227363 7.750900 8.559103 35 H 6.180099 4.658293 7.120040 5.841383 6.973959 36 H 7.649642 6.346174 8.706524 7.581248 8.675795 37 H 6.462075 5.534664 7.555419 6.775229 7.690926 38 H 6.958610 5.260814 7.820171 6.350000 7.554613 39 H 8.744964 6.944584 9.631064 8.024003 9.310147 40 H 11.155500 10.227883 12.390988 11.559726 12.575296 41 H 11.163000 9.422674 12.094960 10.502519 11.794151 42 H 9.281077 8.591563 10.435908 9.826273 10.682628 43 H 2.917280 4.303907 4.247983 5.302284 5.277673 44 H 9.943451 8.441783 10.715188 9.332868 10.435078 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388724 3.331485 0.000000 34 H 9.937589 2.564116 1.782712 0.000000 35 H 8.222550 3.061683 4.264271 4.697652 0.000000 36 H 9.960124 2.503629 4.746091 4.523806 1.777639 37 H 9.003533 2.488679 4.907941 4.832003 1.774801 38 H 8.734649 4.038609 2.564730 3.506022 3.447965 39 H 10.467102 4.296946 4.513387 4.671071 3.444025 40 H 13.940334 4.520144 6.127557 4.696905 6.459972 41 H 12.944508 5.781689 6.577700 6.218657 5.487898 42 H 11.991155 4.678802 3.637619 2.535338 6.706582 43 H 6.619903 5.167466 4.629952 5.200454 5.930457 44 H 11.464957 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826803 5.993595 7.001227 6.635680 46 H 4.601497 5.589842 4.455378 5.929116 3.817656 47 H 2.673790 8.951766 7.780633 9.068275 8.134855 48 H 2.673132 8.066142 6.689243 8.290355 6.069916 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088050 4.628128 2.393978 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207354 6.992184 4.582393 5.347785 4.209571 43 H 6.843344 5.656725 6.599109 8.271674 9.361422 44 H 7.147119 8.296638 3.769569 4.603993 6.602427 45 H 7.949996 6.661718 7.479985 9.249006 11.194646 46 H 5.529072 4.944631 4.338220 5.922147 9.465311 47 H 9.687197 8.461134 8.854981 10.690891 13.299186 48 H 7.836188 7.198864 6.441478 8.002401 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508101 4.168238 9.338735 0.000000 45 H 11.601068 9.305366 2.268900 10.390967 0.000000 46 H 8.400472 8.012697 4.772815 7.647642 4.294946 47 H 13.148238 11.264315 4.704697 11.663062 2.461866 48 H 10.447015 10.245229 6.322064 9.321052 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868801102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2293 2157. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003153 -0.000001909 2 9 0.000000395 -0.000002427 -0.000000330 3 9 -0.000000214 0.000001259 0.000000229 4 8 -0.000000252 0.000001421 0.000000635 5 7 0.000000001 -0.000001165 0.000002997 6 7 0.000000115 -0.000000219 -0.000001445 7 7 -0.000000281 0.000000207 0.000003788 8 7 -0.000000093 -0.000001252 0.000005098 9 7 -0.000000413 0.000002740 -0.000000577 10 6 -0.000000013 0.000000019 0.000000168 11 6 0.000000144 -0.000000453 -0.000001627 12 6 0.000000135 -0.000001409 0.000001394 13 6 -0.000000070 0.000000356 0.000000182 14 6 0.000000013 0.000001023 -0.000002790 15 6 0.000000352 -0.000001057 -0.000001669 16 6 0.000000142 -0.000000881 -0.000000056 17 6 -0.000000336 0.000001925 0.000000460 18 6 0.000000181 -0.000001144 -0.000001569 19 6 0.000000092 -0.000000617 -0.000000070 20 6 -0.000000377 0.000002251 0.000000487 21 6 0.000000058 -0.000001974 0.000003726 22 6 0.000000551 -0.000002756 -0.000001755 23 6 -0.000000153 0.000000974 0.000000219 24 6 0.000000196 -0.000000306 -0.000001317 25 6 -0.000000345 0.000000120 0.000005122 26 6 0.000000296 -0.000001157 -0.000001697 27 6 -0.000000176 0.000001367 -0.000000841 28 6 0.000000127 -0.000000396 -0.000001483 29 6 -0.000000303 0.000002154 -0.000000612 30 6 -0.000000143 0.000001273 -0.000000948 31 6 -0.000000241 0.000002121 -0.000000770 32 1 0.000000340 -0.000001426 -0.000002000 33 1 0.000000128 -0.000001422 0.000001571 34 1 0.000000343 -0.000002592 0.000000948 35 1 -0.000000163 0.000002012 -0.000002400 36 1 -0.000000058 0.000001486 -0.000002790 37 1 0.000000148 0.000000671 -0.000004044 38 1 -0.000000362 0.000001540 0.000001824 39 1 -0.000000495 0.000002906 0.000000672 40 1 0.000000269 -0.000001612 -0.000000264 41 1 -0.000000585 0.000003473 0.000000699 42 1 0.000000293 -0.000003138 0.000003247 43 1 0.000000699 -0.000003734 -0.000001888 44 1 -0.000000536 0.000001029 0.000006046 45 1 0.000000506 -0.000002414 -0.000002148 46 1 -0.000000275 0.000001987 -0.000000544 47 1 0.000000274 -0.000001022 -0.000001773 48 1 -0.000000519 0.000003413 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000050 Search for a local minimum. Step number 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 75 133 Trust test= 0.00D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00130 0.00268 0.00391 0.00475 0.00595 Eigenvalues --- 0.00692 0.00956 0.01351 0.01519 0.01538 Eigenvalues --- 0.01640 0.01838 0.01948 0.02087 0.02109 Eigenvalues --- 0.02148 0.02153 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02214 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02318 0.02501 Eigenvalues --- 0.02526 0.02713 0.02802 0.03041 0.04127 Eigenvalues --- 0.04910 0.05216 0.05343 0.05640 0.05717 Eigenvalues --- 0.05749 0.05864 0.06940 0.07113 0.07342 Eigenvalues --- 0.07877 0.08508 0.08781 0.09283 0.12401 Eigenvalues --- 0.14690 0.14959 0.15475 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16097 0.16355 0.17290 Eigenvalues --- 0.17627 0.19592 0.20825 0.21270 0.22042 Eigenvalues --- 0.22519 0.22752 0.23316 0.23923 0.24129 Eigenvalues --- 0.24297 0.24607 0.24924 0.24981 0.25201 Eigenvalues --- 0.25315 0.25872 0.25996 0.27153 0.28020 Eigenvalues --- 0.28492 0.29215 0.29759 0.31168 0.31760 Eigenvalues --- 0.32696 0.33945 0.34193 0.34314 0.34573 Eigenvalues --- 0.34580 0.34682 0.34802 0.35210 0.35331 Eigenvalues --- 0.35473 0.35537 0.35555 0.35599 0.35663 Eigenvalues --- 0.35724 0.35772 0.36003 0.36110 0.36548 Eigenvalues --- 0.37045 0.40523 0.41222 0.42348 0.42634 Eigenvalues --- 0.43150 0.43548 0.44590 0.45946 0.46433 Eigenvalues --- 0.46841 0.47105 0.47366 0.47588 0.47676 Eigenvalues --- 0.48103 0.49881 0.50113 0.50538 0.52673 Eigenvalues --- 0.52925 0.53331 0.55073 0.56578 0.60903 Eigenvalues --- 0.63987 0.67381 1.30325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-7.70161212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09921 0.90079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 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2.04886 0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 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-2.94435 D43 1.25839 0.00000 -0.00000 0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 -0.00000 0.00000 -0.00000 -0.85262 D45 -0.83184 -0.00000 -0.00000 0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 -0.00000 0.00000 -0.00000 -2.91228 D47 1.25990 -0.00000 -0.00000 0.00000 -0.00000 1.25990 D48 -3.04127 -0.00000 -0.00000 0.00000 -0.00000 -3.04127 D49 0.10202 0.00000 -0.00000 0.00000 0.00000 0.10202 D50 1.18382 0.00000 -0.00000 0.00000 -0.00000 1.18382 D51 -1.95608 0.00000 0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 -0.00000 -0.00000 0.00000 0.00000 -0.93495 D53 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 D54 1.10697 0.00000 -0.00000 0.00000 -0.00000 1.10697 D55 -0.99398 0.00000 -0.00000 0.00000 -0.00000 -0.99398 D56 -3.08675 0.00000 -0.00000 0.00000 -0.00000 -3.08675 D57 -1.06129 -0.00000 -0.00000 0.00000 -0.00000 -1.06129 D58 3.12094 -0.00000 -0.00000 0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 -0.00000 0.00000 -0.00000 1.02817 D60 -3.12774 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 -0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D89 -2.95579 0.00000 0.00001 0.00000 0.00001 -2.95578 D90 0.18591 0.00000 0.00001 0.00000 0.00001 0.18593 D91 0.19425 0.00000 0.00001 0.00000 0.00001 0.19426 D92 -2.94723 0.00000 0.00001 0.00000 0.00001 -2.94722 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 -0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.120004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554387 2.612623 2 9 0 -3.554109 -0.918765 1.742601 3 9 0 -6.940538 -0.985286 -1.485665 4 8 0 -0.784112 0.303321 -1.225316 5 7 0 -2.199479 2.004268 0.782255 6 7 0 1.568152 -1.038736 0.239118 7 7 0 -1.991294 2.741570 -0.328061 8 7 0 -3.824372 3.467280 0.764428 9 7 0 8.693702 0.786769 -1.728512 10 6 0 -1.506140 -0.181081 -0.119016 11 6 0 -0.868128 -1.540055 0.288636 12 6 0 -1.384169 0.833182 1.043663 13 6 0 -2.976523 -0.397998 -0.489640 14 6 0 -0.782418 -2.491865 -0.907147 15 6 0 0.497505 -1.352345 0.898681 16 6 0 -3.934371 -0.761375 0.455046 17 6 0 -3.421651 -0.240899 -1.802849 18 6 0 2.667402 -0.934165 1.067759 19 6 0 -5.270291 -0.964695 0.156679 20 6 0 -4.753934 -0.436093 -2.156034 21 6 0 -3.301386 2.439515 1.411874 22 6 0 2.413736 -1.176013 2.390433 23 6 0 -5.653374 -0.794681 -1.165182 24 6 0 3.972001 -0.574264 0.481009 25 6 0 -2.989407 3.607826 -0.294005 26 6 0 5.156444 -0.667283 1.223912 27 6 0 4.031445 -0.129822 -0.846040 28 6 0 6.373273 -0.316090 0.661463 29 6 0 5.243956 0.222369 -1.419633 30 6 0 6.418304 0.131025 -0.664598 31 6 0 7.678721 0.494266 -1.254018 32 1 0 -1.521191 -1.971803 1.054352 33 1 0 -0.339214 1.142135 1.125826 34 1 0 -1.713629 0.407242 1.991262 35 1 0 -0.121852 -2.073005 -1.666956 36 1 0 -1.771670 -2.649990 -1.342621 37 1 0 -0.383964 -3.456942 -0.587172 38 1 0 -1.023636 1.239236 -1.343988 39 1 0 -2.696357 0.033142 -2.559914 40 1 0 -5.980226 -1.242356 0.925480 41 1 0 -5.096624 -0.315137 -3.176447 42 1 0 -3.668964 1.986803 2.322306 43 1 0 3.092686 -1.145342 3.229625 44 1 0 -3.111393 4.364568 -1.055497 45 1 0 5.134144 -1.028080 2.246456 46 1 0 3.113999 -0.062482 -1.418676 47 1 0 7.288006 -0.391222 1.238452 48 1 0 5.287302 0.568559 -2.446171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533260 4.239684 6.295226 0.000000 5 N 4.974396 3.361757 6.046364 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873389 7 N 5.886111 4.486434 6.302739 2.864858 1.348984 8 N 7.043137 4.501917 5.882071 4.817977 2.186549 9 N 9.345892 12.843922 15.736219 9.503466 11.244894 10 C 3.802847 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386869 3.818165 12 C 3.569198 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953736 4.144645 6.366075 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258023 9.941584 4.324640 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818009 3.383976 5.776540 4.225490 1.341662 22 C 1.715563 6.008414 10.127337 5.048594 5.829424 23 C 7.477918 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638890 11.095956 5.128578 6.695278 25 C 7.008515 4.995666 6.174801 4.080492 2.086557 26 C 4.699586 8.729606 12.400803 6.498538 7.838485 27 C 4.972452 8.053827 11.023854 4.849851 6.784549 28 C 6.074763 10.004249 13.502427 7.427769 8.882045 29 C 6.290037 9.418486 12.244374 6.031742 7.964183 30 C 6.756562 10.312405 13.430524 7.226264 8.936924 31 C 8.190393 11.711229 14.695764 8.465036 10.198302 32 H 2.790083 2.390677 6.065824 3.303992 4.042679 33 H 3.267969 3.868239 7.411024 2.535629 2.078918 34 H 3.213935 2.281994 6.430298 3.349802 2.061125 35 H 4.399209 4.973705 6.907277 2.506104 5.190310 36 H 4.819705 3.961418 5.432210 3.116260 5.134222 37 H 3.893094 4.681881 7.064350 3.834961 5.915762 38 H 5.159795 4.537322 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950558 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674316 2.965059 5.834137 4.872588 2.128720 43 H 2.451873 6.814871 11.087162 6.080682 6.626966 44 H 7.964920 5.994911 6.593051 4.683887 3.127289 45 H 4.425598 8.703538 12.638375 6.989391 8.069762 46 H 4.903153 7.429035 10.097018 3.920009 6.111350 47 H 6.776311 10.866644 14.499145 8.468272 9.795860 48 H 7.116032 9.895883 12.363538 6.198621 8.278640 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952243 13.042317 0.000000 10 C 3.211714 2.970010 4.411939 10.371305 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587140 2.427380 3.601532 10.452300 1.547717 13 C 4.647119 3.294491 4.151133 11.795449 1.531810 14 C 2.991770 5.402367 6.896308 10.060861 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513738 4.081596 4.241384 12.908636 2.561756 17 C 5.450166 3.621608 4.528100 12.159087 2.551089 18 C 1.380554 6.096128 7.849067 6.862728 4.403864 19 C 6.839341 4.972243 4.701324 14.199107 3.854723 20 C 6.787393 4.590339 4.962812 13.509888 3.842218 21 C 6.098031 2.198852 1.322498 12.509025 3.526195 22 C 2.315602 6.491684 7.944687 7.762486 4.759480 23 C 7.360847 5.159135 5.023242 14.444961 4.320940 24 C 2.460231 6.870970 8.786229 5.387843 5.524912 25 C 6.530398 1.322039 1.355434 12.104181 4.072654 26 C 3.739470 8.069638 9.897514 4.831486 6.813947 27 C 2.841040 6.692277 8.789005 4.832756 5.585342 28 C 4.877476 8.960715 10.877336 3.508941 7.919123 29 C 4.225326 7.738652 9.875938 3.509230 6.886086 30 C 5.070406 8.811898 10.866698 2.596025 7.949332 31 C 6.474458 9.970805 12.051311 1.157967 9.279332 32 H 3.328552 4.934364 5.913741 10.940661 2.140959 33 H 3.029934 2.720542 4.205143 9.479826 2.159224 34 H 3.991359 3.302339 3.914612 11.058630 2.200556 35 H 2.749354 5.335502 7.093309 9.268014 2.809225 36 H 4.031433 5.490582 6.787801 11.021988 2.768254 37 H 3.215779 6.408760 7.849082 10.085423 3.494241 38 H 3.796413 2.055596 4.153760 9.735463 1.936663 39 H 5.212441 3.579645 4.910903 11.445201 2.724058 40 H 7.582253 5.775345 5.182115 15.049424 4.715371 41 H 7.523890 5.205750 5.608547 13.909845 4.717778 42 H 6.396948 3.226252 2.154750 13.064636 3.916323 43 H 3.358377 7.322026 8.671745 7.725772 5.769956 44 H 7.264287 2.101882 2.150719 12.353698 4.910881 45 H 4.092166 8.462285 10.132112 5.636000 7.099735 46 H 2.467994 5.925889 8.084933 5.652460 4.800923 47 H 5.842489 9.918355 11.772752 3.488053 8.900780 48 H 4.860684 7.885830 10.086284 3.488010 7.220004 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493058 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858495 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431147 6.003463 5.391951 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056456 5.074943 2.789130 5.164614 6.511822 24 C 4.939292 5.566511 7.018206 5.311183 3.584967 25 C 5.598212 3.473441 4.010619 6.515595 6.179348 26 C 6.158891 6.712936 8.315884 6.568150 4.720255 27 C 5.223224 5.816118 7.022148 5.362487 4.126421 28 C 7.353569 7.851421 9.420745 7.641887 5.971160 29 C 6.586493 7.097392 8.296145 6.629245 5.512087 30 C 7.536130 8.018090 9.411337 7.667384 6.300801 31 C 8.920027 9.355757 10.719825 8.979319 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897963 4.203897 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160207 5.044359 3.426037 5.651283 6.478719 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751505 6.230569 5.525946 43 H 4.949067 5.360524 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334229 6.884724 8.582899 6.862477 4.839429 46 H 4.577714 5.205655 6.170100 4.620133 3.725578 47 H 8.291230 8.760350 10.408982 8.610926 6.866594 48 H 7.057956 7.533757 8.547108 6.969669 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400277 4.187305 6.864878 4.128044 4.807180 22 C 6.649519 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745530 1.475054 9.256219 9.116744 25 C 4.532543 4.156456 7.381298 5.129668 4.788944 26 C 9.123756 9.106415 2.508175 10.485430 10.473446 27 C 8.096043 7.515083 2.483990 9.392803 8.887788 28 C 10.319321 10.100446 3.778964 11.672534 11.478999 29 C 9.419334 8.686439 3.763419 10.697816 10.046575 30 C 10.451213 9.912551 4.266727 11.768532 11.285607 31 C 11.805145 11.138220 5.704769 13.107080 12.500005 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122917 4.471168 3.654331 5.449174 5.722863 34 H 2.942332 4.211022 4.673934 4.230573 5.211020 35 H 4.556156 3.776738 4.068852 5.573187 4.937090 36 H 3.387588 2.956005 5.334730 4.162748 3.802221 37 H 4.577957 4.587848 4.291158 5.535413 5.539269 38 H 3.963753 2.855141 4.915684 5.014318 4.169085 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333104 4.694756 7.089109 3.995689 5.206065 43 H 7.564737 8.281328 2.213397 8.911510 9.543469 44 H 5.406877 4.676015 8.122761 5.876330 5.191865 45 H 9.247608 9.498324 2.735501 10.612420 10.840040 46 H 7.326581 6.549362 2.672384 8.578580 7.911236 47 H 11.255776 11.134131 4.655525 12.617842 12.511310 48 H 9.758331 8.770117 4.633547 10.981277 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757424 8.824176 0.000000 24 C 7.927895 2.536965 9.767619 0.000000 25 C 2.091005 7.699693 5.218978 8.157923 0.000000 26 C 9.012348 3.023579 11.071413 1.401236 9.323921 27 C 8.091358 3.766465 9.712859 1.400757 7.972899 28 C 10.087392 4.405308 12.173985 2.421843 10.196558 29 C 9.271248 4.947951 10.947646 2.421763 8.973105 30 C 10.203589 5.203665 12.117464 2.791818 10.036459 31 C 11.465327 6.617547 13.394553 4.229876 11.154588 32 H 4.770393 4.231081 4.835999 5.697104 5.925030 33 H 3.246456 3.814679 6.102481 4.684911 3.888325 34 H 2.643254 4.438601 5.189349 5.964110 4.134463 35 H 6.320717 4.867875 5.699441 4.860001 6.509969 36 H 5.985845 5.798786 4.305960 6.373697 6.460862 37 H 6.875736 4.679305 5.931983 5.331536 7.535597 38 H 3.771417 5.620930 5.059967 5.619233 3.252220 39 H 4.683138 7.216720 3.372613 7.354125 4.242473 40 H 4.579185 8.521096 2.162894 9.984524 5.827212 41 H 5.644791 9.388118 2.141289 9.781824 5.304570 42 H 1.081180 6.856186 4.882326 8.266425 3.151920 43 H 7.552455 1.079887 9.794430 2.941805 8.485306 44 H 3.135258 8.549826 5.752525 8.770826 1.080467 45 H 9.158543 2.728229 11.316550 2.161789 9.692144 46 H 7.445076 4.029842 8.801546 2.146367 7.210243 47 H 10.962590 5.069662 13.168886 3.406335 11.134003 48 H 9.599507 5.890132 11.099448 3.406530 9.075950 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075785 7.530087 8.391201 33 H 5.786698 4.960725 6.884732 6.204605 7.063428 34 H 6.995809 6.429977 8.227366 7.750895 8.559102 35 H 6.180096 4.658299 7.120037 5.841388 6.973960 36 H 7.649639 6.346179 8.706522 7.581252 8.675796 37 H 6.462070 5.534671 7.555415 6.775235 7.690927 38 H 6.958614 5.260810 7.820175 6.349997 7.554613 39 H 8.744965 6.944584 9.631065 8.024003 9.310148 40 H 11.155500 10.227882 12.390988 11.559725 12.575296 41 H 11.163000 9.422674 12.094961 10.502519 11.794152 42 H 9.281082 8.591555 10.435911 9.826265 10.682626 43 H 2.917281 4.303905 4.247984 5.302283 5.277672 44 H 9.943458 8.441774 10.715194 9.332860 10.435077 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388724 3.331485 0.000000 34 H 9.937588 2.564116 1.782712 0.000000 35 H 8.222551 3.061683 4.264271 4.697652 0.000000 36 H 9.960125 2.503629 4.746091 4.523805 1.777639 37 H 9.003534 2.488679 4.907941 4.832003 1.774801 38 H 8.734649 4.038609 2.564731 3.506022 3.447965 39 H 10.467103 4.296945 4.513387 4.671071 3.444025 40 H 13.940334 4.520143 6.127557 4.696905 6.459972 41 H 12.944509 5.781689 6.577700 6.218657 5.487897 42 H 11.991152 4.678804 3.637618 2.535338 6.706583 43 H 6.619902 5.167466 4.629952 5.200454 5.930457 44 H 11.464956 6.865115 4.777784 5.186223 7.124155 45 H 4.587563 6.826801 5.993605 7.001234 6.635674 46 H 4.601497 5.589844 4.455364 5.929107 3.817667 47 H 2.673790 8.951764 7.780640 9.068281 8.134851 48 H 2.673132 8.066143 6.689233 8.290348 6.069925 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088049 4.628127 2.393978 0.000000 40 H 4.983740 6.205695 5.989704 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207356 6.992186 4.582394 5.347787 4.209575 43 H 6.843344 5.656725 6.599110 8.271675 9.361422 44 H 7.147120 8.296639 3.769570 4.603995 6.602428 45 H 7.949990 6.661707 7.479992 9.249007 11.194647 46 H 5.529081 4.944644 4.338211 5.922145 9.465310 47 H 9.687193 8.461127 8.854987 10.690892 13.299187 48 H 7.836195 7.198874 6.441471 8.002400 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508103 4.168238 9.338735 0.000000 45 H 11.601068 9.305375 2.268904 10.390979 0.000000 46 H 8.400471 8.012684 4.772813 7.647625 4.294946 47 H 13.148239 11.264322 4.704698 11.663072 2.461866 48 H 10.447015 10.245218 6.322061 9.321037 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867996275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1446 731. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000619 -0.000003186 -0.000001830 2 9 0.000000407 -0.000002438 -0.000000307 3 9 -0.000000194 0.000001271 0.000000242 4 8 -0.000000241 0.000001406 0.000000632 5 7 0.000000072 -0.000001183 0.000003031 6 7 0.000000217 -0.000000168 -0.000001420 7 7 -0.000000231 0.000000288 0.000003760 8 7 -0.000000085 -0.000001310 0.000005044 9 7 -0.000000428 0.000002740 -0.000000574 10 6 -0.000000000 0.000000022 0.000000145 11 6 0.000000082 -0.000000455 -0.000001670 12 6 0.000000124 -0.000001419 0.000001397 13 6 -0.000000022 0.000000369 0.000000151 14 6 0.000000017 0.000001014 -0.000002800 15 6 0.000000440 -0.000001043 -0.000001691 16 6 0.000000070 -0.000000900 -0.000000013 17 6 -0.000000359 0.000001925 0.000000420 18 6 0.000000025 -0.000001154 -0.000001629 19 6 0.000000098 -0.000000617 -0.000000068 20 6 -0.000000398 0.000002250 0.000000518 21 6 -0.000000046 -0.000001938 0.000003709 22 6 0.000000581 -0.000002761 -0.000001776 23 6 -0.000000146 0.000000985 0.000000172 24 6 0.000000217 -0.000000306 -0.000001292 25 6 -0.000000381 0.000000113 0.000005176 26 6 0.000000302 -0.000001080 -0.000001688 27 6 -0.000000195 0.000001286 -0.000000859 28 6 0.000000075 -0.000000344 -0.000001379 29 6 -0.000000328 0.000002072 -0.000000667 30 6 -0.000000167 0.000001265 -0.000000941 31 6 -0.000000157 0.000002147 -0.000000804 32 1 0.000000324 -0.000001434 -0.000001977 33 1 0.000000148 -0.000001426 0.000001561 34 1 0.000000338 -0.000002602 0.000000971 35 1 -0.000000156 0.000002022 -0.000002397 36 1 -0.000000061 0.000001491 -0.000002788 37 1 0.000000146 0.000000673 -0.000004038 38 1 -0.000000372 0.000001546 0.000001835 39 1 -0.000000488 0.000002908 0.000000677 40 1 0.000000269 -0.000001612 -0.000000264 41 1 -0.000000581 0.000003479 0.000000706 42 1 0.000000293 -0.000003150 0.000003250 43 1 0.000000682 -0.000003742 -0.000001897 44 1 -0.000000527 0.000001019 0.000006052 45 1 0.000000499 -0.000002336 -0.000002134 46 1 -0.000000252 0.000001912 -0.000000562 47 1 0.000000275 -0.000000943 -0.000001751 48 1 -0.000000504 0.000003344 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001652 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 0.000000057 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 134 DE= 7.73D-12 DEPred=-1.12D-11 R=-6.90D-01 Trust test=-6.90D-01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00216 0.00284 0.00390 0.00488 0.00596 Eigenvalues --- 0.00689 0.00953 0.01343 0.01518 0.01535 Eigenvalues --- 0.01641 0.01838 0.01947 0.02086 0.02109 Eigenvalues --- 0.02149 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02210 0.02213 0.02238 0.02265 Eigenvalues --- 0.02273 0.02280 0.02285 0.02318 0.02500 Eigenvalues --- 0.02523 0.02712 0.02807 0.03059 0.04126 Eigenvalues --- 0.04904 0.05217 0.05343 0.05640 0.05717 Eigenvalues --- 0.05749 0.05870 0.06926 0.07115 0.07305 Eigenvalues --- 0.07855 0.08503 0.08741 0.09266 0.12387 Eigenvalues --- 0.14496 0.14863 0.15456 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16007 0.16014 Eigenvalues --- 0.16027 0.16059 0.16096 0.16355 0.17263 Eigenvalues --- 0.17580 0.19464 0.20752 0.21159 0.22043 Eigenvalues --- 0.22502 0.22751 0.23305 0.23922 0.24115 Eigenvalues --- 0.24294 0.24599 0.24922 0.24982 0.25202 Eigenvalues --- 0.25316 0.25863 0.25993 0.27153 0.27987 Eigenvalues --- 0.28391 0.29205 0.29753 0.31167 0.31732 Eigenvalues --- 0.32683 0.33945 0.34186 0.34302 0.34572 Eigenvalues --- 0.34579 0.34684 0.34796 0.35162 0.35310 Eigenvalues --- 0.35473 0.35536 0.35543 0.35594 0.35663 Eigenvalues --- 0.35722 0.35771 0.36003 0.36109 0.36530 Eigenvalues --- 0.37032 0.40434 0.40947 0.42322 0.42580 Eigenvalues --- 0.43099 0.43536 0.44528 0.45939 0.46404 Eigenvalues --- 0.46841 0.47068 0.47366 0.47566 0.47674 Eigenvalues --- 0.48078 0.49879 0.49997 0.50400 0.52671 Eigenvalues --- 0.52922 0.53304 0.55073 0.56574 0.60813 Eigenvalues --- 0.63984 0.67230 1.30315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.96831486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49079 0.50921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 -0.00000 0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 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 0.000005 0.000004 NO Predicted change in Energy=-7.133854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554382 2.612624 2 9 0 -3.554111 -0.918769 1.742600 3 9 0 -6.940536 -0.985287 -1.485670 4 8 0 -0.784111 0.303325 -1.225313 5 7 0 -2.199482 2.004267 0.782259 6 7 0 1.568153 -1.038735 0.239118 7 7 0 -1.991296 2.741572 -0.328056 8 7 0 -3.824378 3.467277 0.764431 9 7 0 8.693704 0.786760 -1.728515 10 6 0 -1.506140 -0.181079 -0.119014 11 6 0 -0.868127 -1.540054 0.288636 12 6 0 -1.384171 0.833182 1.043666 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782416 -2.491862 -0.907148 15 6 0 0.497505 -1.352342 0.898681 16 6 0 -3.934371 -0.761377 0.455044 17 6 0 -3.421650 -0.240896 -1.802849 18 6 0 2.667402 -0.934163 1.067759 19 6 0 -5.270290 -0.964698 0.156676 20 6 0 -4.753932 -0.436091 -2.156035 21 6 0 -3.301391 2.439512 1.411876 22 6 0 2.413737 -1.176009 2.390433 23 6 0 -5.653373 -0.794681 -1.165185 24 6 0 3.972002 -0.574264 0.481008 25 6 0 -2.989411 3.607825 -0.294001 26 6 0 5.156444 -0.667276 1.223913 27 6 0 4.031448 -0.129830 -0.846043 28 6 0 6.373273 -0.316086 0.661464 29 6 0 5.243959 0.222359 -1.419637 30 6 0 6.418306 0.131020 -0.664600 31 6 0 7.678723 0.494259 -1.254021 32 1 0 -1.521190 -1.971803 1.054352 33 1 0 -0.339217 1.142137 1.125830 34 1 0 -1.713632 0.407241 1.991264 35 1 0 -0.121852 -2.073001 -1.666956 36 1 0 -1.771668 -2.649988 -1.342622 37 1 0 -0.383961 -3.456939 -0.587174 38 1 0 -1.023637 1.239240 -1.343984 39 1 0 -2.696355 0.033148 -2.559913 40 1 0 -5.980226 -1.242361 0.925475 41 1 0 -5.096621 -0.315133 -3.176449 42 1 0 -3.668970 1.986798 2.322307 43 1 0 3.092686 -1.145337 3.229625 44 1 0 -3.111398 4.364568 -1.055492 45 1 0 5.134144 -1.028067 2.246460 46 1 0 3.114002 -0.062495 -1.418681 47 1 0 7.288006 -0.391213 1.238454 48 1 0 5.287305 0.568542 -2.446178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533258 4.239684 6.295226 0.000000 5 N 4.974393 3.361757 6.046364 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078772 4.873392 7 N 5.886108 4.486435 6.302739 2.864858 1.348984 8 N 7.043135 4.501916 5.882068 4.817976 2.186549 9 N 9.345892 12.843926 15.736219 9.503468 11.244902 10 C 3.802846 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350596 2.386869 3.818165 12 C 3.569196 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953737 4.144644 6.366074 2.813237 5.007729 15 C 1.744948 4.161223 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610717 2.754330 3.635552 18 C 2.535283 6.258025 9.941584 4.324639 5.692315 19 C 6.533482 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818008 3.383976 5.776538 4.225489 1.341662 22 C 1.715563 6.008416 10.127337 5.048592 5.829423 23 C 7.477918 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638892 11.095956 5.128578 6.695281 25 C 7.008512 4.995666 6.174799 4.080492 2.086557 26 C 4.699586 8.729608 12.400803 6.498537 7.838486 27 C 4.972453 8.053831 11.023854 4.849853 6.784558 28 C 6.074762 10.004250 13.502427 7.427769 8.882047 29 C 6.290037 9.418489 12.244373 6.031745 7.964192 30 C 6.756562 10.312408 13.430523 7.226265 8.936931 31 C 8.190394 11.711232 14.695763 8.465037 10.198309 32 H 2.790084 2.390676 6.065825 3.303992 4.042678 33 H 3.267965 3.868240 7.411024 2.535629 2.078918 34 H 3.213933 2.281994 6.430298 3.349803 2.061125 35 H 4.399210 4.973703 6.907274 2.506104 5.190310 36 H 4.819706 3.961416 5.432208 3.116262 5.134222 37 H 3.893096 4.681880 7.064349 3.834961 5.915762 38 H 5.159792 4.537323 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911816 40 H 6.950560 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674315 2.965058 5.834134 4.872587 2.128720 43 H 2.451873 6.814872 11.087162 6.080679 6.626965 44 H 7.964917 5.994911 6.593050 4.683887 3.127289 45 H 4.425597 8.703539 12.638375 6.989389 8.069759 46 H 4.903154 7.429039 10.097017 3.920013 6.111363 47 H 6.776311 10.866645 14.499144 8.468271 9.795861 48 H 7.116033 9.895887 12.363537 6.198625 8.278653 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046949 2.253966 0.000000 9 N 7.614295 10.952251 13.042328 0.000000 10 C 3.211715 2.970010 4.411938 10.371308 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587143 2.427380 3.601532 10.452307 1.547717 13 C 4.647119 3.294491 4.151131 11.795451 1.531810 14 C 2.991769 5.402367 6.896306 10.060858 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513739 4.081597 4.241383 12.908638 2.561756 17 C 5.450166 3.621608 4.528097 12.159087 2.551089 18 C 1.380554 6.096129 7.849069 6.862728 4.403864 19 C 6.839341 4.972243 4.701322 14.199109 3.854723 20 C 6.787393 4.590338 4.962809 13.509887 3.842218 21 C 6.098034 2.198853 1.322498 12.509035 3.526194 22 C 2.315602 6.491682 7.944687 7.762486 4.759480 23 C 7.360847 5.159135 5.023239 14.444961 4.320940 24 C 2.460231 6.870973 8.786234 5.387843 5.524913 25 C 6.530401 1.322040 1.355434 12.104190 4.072654 26 C 3.739470 8.069637 9.897516 4.831486 6.813947 27 C 2.841039 6.692286 8.789015 4.832756 5.585345 28 C 4.877476 8.960716 10.877339 3.508941 7.919124 29 C 4.225325 7.738662 9.875949 3.509230 6.886089 30 C 5.070406 8.811904 10.866706 2.596025 7.949334 31 C 6.474458 9.970812 12.051320 1.157967 9.279334 32 H 3.328552 4.934364 5.913739 10.940661 2.140959 33 H 3.029937 2.720541 4.205144 9.479833 2.159224 34 H 3.991362 3.302339 3.914612 11.058636 2.200556 35 H 2.749353 5.335502 7.093308 9.268012 2.809225 36 H 4.031432 5.490582 6.787799 11.021985 2.768254 37 H 3.215777 6.408760 7.849081 10.085418 3.494241 38 H 3.796414 2.055596 4.153759 9.735467 1.936663 39 H 5.212441 3.579644 4.910900 11.445200 2.724058 40 H 7.582254 5.775346 5.182114 15.049426 4.715371 41 H 7.523890 5.205750 5.608543 13.909844 4.717778 42 H 6.396952 3.226252 2.154750 13.064646 3.916322 43 H 3.358377 7.322024 8.671745 7.725772 5.769955 44 H 7.264289 2.101882 2.150719 12.353708 4.910881 45 H 4.092166 8.462281 10.132109 5.636000 7.099734 46 H 2.467993 5.925902 8.084947 5.652460 4.800927 47 H 5.842489 9.918354 11.772753 3.488053 8.900780 48 H 4.860684 7.885844 10.086299 3.488010 7.220008 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845122 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420332 5.879359 4.269418 2.216284 19 C 4.441564 4.372762 2.449539 4.858494 5.828234 20 C 4.721719 4.817098 2.436700 4.643151 6.143973 21 C 4.797852 2.528162 3.431145 6.003462 5.391951 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056456 5.074943 2.789130 5.164613 6.511822 24 C 4.939292 5.566514 7.018207 5.311182 3.584966 25 C 5.598211 3.473441 4.010618 6.515594 6.179348 26 C 6.158892 6.712937 8.315885 6.568151 4.720255 27 C 5.223223 5.816126 7.022150 5.362482 4.126421 28 C 7.353569 7.851423 9.420745 7.641887 5.971160 29 C 6.586493 7.097399 8.296147 6.629241 5.512087 30 C 7.536130 8.018096 9.411338 7.667382 6.300801 31 C 8.920027 9.355763 10.719826 8.979317 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203897 3.029686 35 H 2.159930 4.169751 3.512956 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160207 5.044359 3.426038 5.651282 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751503 6.230567 5.525947 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334230 6.884722 8.582899 6.862479 4.839430 46 H 4.577713 5.205665 6.170103 4.620126 3.725577 47 H 8.291230 8.760351 10.408982 8.610926 6.866594 48 H 7.057955 7.533767 8.547110 6.969663 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400276 4.187303 6.864881 4.128042 4.807177 22 C 6.649520 7.246364 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745529 1.475054 9.256219 9.116744 25 C 4.532543 4.156455 7.381299 5.129668 4.788942 26 C 9.123757 9.106415 2.508175 10.485431 10.473446 27 C 8.096045 7.515083 2.483990 9.392805 8.887788 28 C 10.319322 10.100446 3.778964 11.672535 11.478998 29 C 9.419336 8.686439 3.763419 10.697817 10.046575 30 C 10.451215 9.912551 4.266727 11.768533 11.285606 31 C 11.805146 11.138220 5.704769 13.107081 12.500004 32 H 2.765455 3.843356 4.315227 3.984450 4.807871 33 H 4.122918 4.471167 3.654333 5.449174 5.722863 34 H 2.942333 4.211022 4.673937 4.230574 5.211020 35 H 4.556154 3.776737 4.068852 5.573185 4.937088 36 H 3.387586 2.956006 5.334730 4.162746 3.802221 37 H 4.577956 4.587848 4.291157 5.535412 5.539269 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333102 4.694753 7.089113 3.995687 5.206062 43 H 7.564738 8.281328 2.213397 8.911511 9.543469 44 H 5.406877 4.676014 8.122762 5.876329 5.191863 45 H 9.247608 9.498323 2.735501 10.612420 10.840039 46 H 7.326584 6.549363 2.672384 8.578582 7.911236 47 H 11.255776 11.134130 4.655525 12.617842 12.511309 48 H 9.758334 8.770117 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757422 8.824176 0.000000 24 C 7.927900 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218977 8.157927 0.000000 26 C 9.012349 3.023578 11.071412 1.401236 9.323922 27 C 8.091368 3.766465 9.712859 1.400757 7.972909 28 C 10.087396 4.405307 12.173985 2.421843 10.196560 29 C 9.271259 4.947952 10.947646 2.421763 8.973117 30 C 10.203597 5.203665 12.117464 2.791818 10.036466 31 C 11.465336 6.617547 13.394553 4.229876 11.154597 32 H 4.770391 4.231081 4.836000 5.697104 5.925030 33 H 3.246457 3.814678 6.102481 4.684915 3.888325 34 H 2.643254 4.438602 5.189350 5.964114 4.134463 35 H 6.320715 4.867875 5.699439 4.860000 6.509968 36 H 5.985843 5.798787 4.305958 6.373696 6.460861 37 H 6.875735 4.679306 5.931982 5.331534 7.535597 38 H 3.771416 5.620928 5.059966 5.619234 3.252220 39 H 4.683136 7.216718 3.372613 7.354124 4.242471 40 H 4.579184 8.521098 2.162894 9.984525 5.827212 41 H 5.644789 9.388118 2.141289 9.781823 5.304568 42 H 1.081180 6.856188 4.882323 8.266431 3.151920 43 H 7.552455 1.079887 9.794430 2.941805 8.485305 44 H 3.135258 8.549825 5.752523 8.770829 1.080467 45 H 9.158542 2.728229 11.316550 2.161789 9.692140 46 H 7.445089 4.029843 8.801546 2.146367 7.210257 47 H 10.962592 5.069661 13.168886 3.406335 11.134003 48 H 9.599521 5.890132 11.099448 3.406530 9.075965 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151109 8.075785 7.530086 8.391201 33 H 5.786699 4.960735 6.884734 6.204615 7.063435 34 H 6.995810 6.429984 8.227369 7.750903 8.559108 35 H 6.180097 4.658294 7.120038 5.841384 6.973958 36 H 7.649640 6.346175 8.706522 7.581248 8.675794 37 H 6.462070 5.534664 7.555414 6.775228 7.690923 38 H 6.958613 5.260815 7.820175 6.350002 7.554616 39 H 8.744964 6.944584 9.631064 8.024002 9.310147 40 H 11.155501 10.227884 12.390990 11.559726 12.575297 41 H 11.162999 9.422673 12.094960 10.502518 11.794151 42 H 9.281084 8.591565 10.435915 9.826276 10.682634 43 H 2.917280 4.303905 4.247983 5.302283 5.277673 44 H 9.943458 8.441784 10.715196 9.332871 10.435084 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388731 3.331484 0.000000 34 H 9.937594 2.564115 1.782712 0.000000 35 H 8.222549 3.061683 4.264271 4.697652 0.000000 36 H 9.960123 2.503629 4.746091 4.523805 1.777639 37 H 9.003529 2.488680 4.907941 4.832003 1.774801 38 H 8.734653 4.038609 2.564730 3.506022 3.447965 39 H 10.467102 4.296946 4.513387 4.671071 3.444024 40 H 13.940335 4.520144 6.127557 4.696905 6.459970 41 H 12.944508 5.781690 6.577700 6.218657 5.487896 42 H 11.991161 4.678802 3.637619 2.535338 6.706582 43 H 6.619902 5.167467 4.629951 5.200455 5.930457 44 H 11.464965 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826802 5.993603 7.001233 6.635676 46 H 4.601497 5.589843 4.455378 5.929116 3.817659 47 H 2.673790 8.951765 7.780641 9.068282 8.134852 48 H 2.673132 8.066143 6.689245 8.290357 6.069918 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799588 0.000000 39 H 3.088051 4.628128 2.393977 0.000000 40 H 4.983737 6.205694 5.989705 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207354 6.992184 4.582393 5.347785 4.209573 43 H 6.843344 5.656725 6.599108 8.271673 9.361424 44 H 7.147119 8.296638 3.769569 4.603993 6.602428 45 H 7.949992 6.661710 7.479989 9.249006 11.194648 46 H 5.529075 4.944634 4.338219 5.922145 9.465312 47 H 9.687193 8.461128 8.854986 10.690891 13.299188 48 H 7.836190 7.198865 6.441479 8.002401 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129714 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508101 4.168238 9.338734 0.000000 45 H 11.601068 9.305374 2.268902 10.390975 0.000000 46 H 8.400470 8.012696 4.772814 7.647639 4.294946 47 H 13.148238 11.264325 4.704697 11.663072 2.461866 48 H 10.447014 10.245231 6.322062 9.321053 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867504289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1446 731. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003231 -0.000001711 2 9 0.000000428 -0.000002406 -0.000000285 3 9 -0.000000185 0.000001288 0.000000264 4 8 -0.000000257 0.000001353 0.000000627 5 7 0.000000034 -0.000001248 0.000003037 6 7 0.000000353 -0.000000105 -0.000001358 7 7 -0.000000292 0.000000240 0.000003630 8 7 0.000000048 -0.000001254 0.000005092 9 7 -0.000000422 0.000002815 -0.000000557 10 6 0.000000050 0.000000052 0.000000130 11 6 0.000000018 -0.000000460 -0.000001703 12 6 0.000000136 -0.000001438 0.000001374 13 6 0.000000024 0.000000370 0.000000205 14 6 0.000000020 0.000001024 -0.000002800 15 6 0.000000452 -0.000001033 -0.000001781 16 6 0.000000036 -0.000000909 -0.000000007 17 6 -0.000000409 0.000001893 0.000000341 18 6 -0.000000029 -0.000001165 -0.000001680 19 6 0.000000052 -0.000000578 -0.000000105 20 6 -0.000000388 0.000002226 0.000000537 21 6 -0.000000087 -0.000001809 0.000003758 22 6 0.000000620 -0.000002762 -0.000001869 23 6 -0.000000137 0.000000983 0.000000186 24 6 0.000000184 -0.000000329 -0.000001289 25 6 -0.000000434 0.000000078 0.000005192 26 6 0.000000237 -0.000001209 -0.000001751 27 6 -0.000000213 0.000001349 -0.000000736 28 6 0.000000126 -0.000000456 -0.000001358 29 6 -0.000000430 0.000002211 -0.000000678 30 6 -0.000000215 0.000001263 -0.000000886 31 6 -0.000000053 0.000002119 -0.000000869 32 1 0.000000314 -0.000001444 -0.000001959 33 1 0.000000172 -0.000001423 0.000001569 34 1 0.000000325 -0.000002607 0.000000979 35 1 -0.000000154 0.000002018 -0.000002393 36 1 -0.000000069 0.000001495 -0.000002787 37 1 0.000000146 0.000000665 -0.000004026 38 1 -0.000000372 0.000001565 0.000001835 39 1 -0.000000477 0.000002886 0.000000673 40 1 0.000000278 -0.000001591 -0.000000260 41 1 -0.000000575 0.000003465 0.000000713 42 1 0.000000318 -0.000003150 0.000003261 43 1 0.000000663 -0.000003748 -0.000001899 44 1 -0.000000520 0.000001001 0.000006049 45 1 0.000000520 -0.000002416 -0.000002172 46 1 -0.000000247 0.000001986 -0.000000538 47 1 0.000000296 -0.000001010 -0.000001784 48 1 -0.000000499 0.000003436 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000104 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 75 135 DE= -1.05D-11 DEPred=-7.13D-12 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00097 0.00285 0.00395 0.00486 0.00598 Eigenvalues --- 0.00704 0.00954 0.01358 0.01518 0.01544 Eigenvalues --- 0.01640 0.01840 0.01947 0.02086 0.02111 Eigenvalues --- 0.02148 0.02153 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02218 0.02237 0.02265 Eigenvalues --- 0.02273 0.02282 0.02288 0.02318 0.02500 Eigenvalues --- 0.02523 0.02733 0.02802 0.03043 0.04127 Eigenvalues --- 0.04920 0.05216 0.05342 0.05640 0.05717 Eigenvalues --- 0.05749 0.05863 0.06923 0.07116 0.07394 Eigenvalues --- 0.07883 0.08510 0.08798 0.09293 0.12413 Eigenvalues --- 0.14710 0.15009 0.15480 0.15953 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16027 0.16059 0.16097 0.16357 0.17278 Eigenvalues --- 0.17599 0.19610 0.20856 0.21318 0.22042 Eigenvalues --- 0.22524 0.22750 0.23312 0.23917 0.24128 Eigenvalues --- 0.24290 0.24611 0.24932 0.24987 0.25212 Eigenvalues --- 0.25316 0.25877 0.26002 0.27156 0.28011 Eigenvalues --- 0.28496 0.29213 0.29749 0.31172 0.31826 Eigenvalues --- 0.32689 0.33942 0.34195 0.34326 0.34573 Eigenvalues --- 0.34581 0.34686 0.34805 0.35230 0.35340 Eigenvalues --- 0.35474 0.35536 0.35567 0.35604 0.35662 Eigenvalues --- 0.35725 0.35774 0.36003 0.36109 0.36564 Eigenvalues --- 0.37026 0.40511 0.41354 0.42327 0.42641 Eigenvalues --- 0.43185 0.43569 0.44618 0.45949 0.46477 Eigenvalues --- 0.46842 0.47184 0.47375 0.47589 0.47702 Eigenvalues --- 0.48086 0.49883 0.50138 0.50664 0.52682 Eigenvalues --- 0.52922 0.53374 0.55075 0.56581 0.60955 Eigenvalues --- 0.63991 0.67510 1.30327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.11391264D-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: 0.39719 0.60281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.782486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554413 2.612616 2 9 0 -3.554103 -0.918754 1.742606 3 9 0 -6.940548 -0.985269 -1.485643 4 8 0 -0.784114 0.303306 -1.225330 5 7 0 -2.199463 2.004265 0.782244 6 7 0 1.568149 -1.038743 0.239115 7 7 0 -1.991280 2.741562 -0.328076 8 7 0 -3.824345 3.467288 0.764425 9 7 0 8.693692 0.786809 -1.728493 10 6 0 -1.506139 -0.181089 -0.119024 11 6 0 -0.868131 -1.540066 0.288629 12 6 0 -1.384157 0.833176 1.043651 13 6 0 -2.976525 -0.398000 -0.489640 14 6 0 -0.782423 -2.491876 -0.907153 15 6 0 0.497501 -1.352359 0.898675 16 6 0 -3.934370 -0.761367 0.455052 17 6 0 -3.421658 -0.240906 -1.802848 18 6 0 2.667397 -0.934175 1.067757 19 6 0 -5.270293 -0.964681 0.156692 20 6 0 -4.753944 -0.436094 -2.156025 21 6 0 -3.301362 2.439522 1.411870 22 6 0 2.413731 -1.176034 2.390429 23 6 0 -5.653382 -0.794671 -1.165167 24 6 0 3.971996 -0.574265 0.481011 25 6 0 -2.989387 3.607825 -0.294015 26 6 0 5.156438 -0.667278 1.223916 27 6 0 4.031441 -0.129820 -0.846036 28 6 0 6.373265 -0.316074 0.661472 29 6 0 5.243950 0.222381 -1.419626 30 6 0 6.418297 0.131044 -0.664588 31 6 0 7.678713 0.494296 -1.254004 32 1 0 -1.521196 -1.971811 1.054345 33 1 0 -0.339200 1.142124 1.125808 34 1 0 -1.713614 0.407240 1.991253 35 1 0 -0.121854 -2.073020 -1.666961 36 1 0 -1.771675 -2.649996 -1.342630 37 1 0 -0.383976 -3.456956 -0.587177 38 1 0 -1.023634 1.239221 -1.344002 39 1 0 -2.696366 0.033128 -2.559917 40 1 0 -5.980226 -1.242334 0.925498 41 1 0 -5.096638 -0.315140 -3.176437 42 1 0 -3.668936 1.986815 2.322307 43 1 0 3.092681 -1.145368 3.229622 44 1 0 -3.111375 4.364565 -1.055509 45 1 0 5.134138 -1.028077 2.246460 46 1 0 3.113995 -0.062486 -1.418675 47 1 0 7.287998 -0.391201 1.238463 48 1 0 5.287296 0.568573 -2.446163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441999 0.000000 3 F 8.737544 4.679105 0.000000 4 O 4.533269 4.239684 6.295226 0.000000 5 N 4.974402 3.361754 6.046364 2.987780 0.000000 6 N 2.561300 5.339696 8.681910 3.078771 4.873375 7 N 5.886119 4.486431 6.302736 2.864858 1.348984 8 N 7.043140 4.501915 5.882074 4.817978 2.186549 9 N 9.345892 12.843908 15.736223 9.503460 11.244858 10 C 3.802851 2.864259 5.661021 1.407078 2.463484 11 C 2.834860 3.116813 6.350597 2.386870 3.818164 12 C 3.569204 2.875146 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953732 4.144653 6.366083 2.813234 5.007729 15 C 1.744949 4.161218 7.819482 2.982475 4.307446 16 C 5.222679 1.351728 3.585183 3.725765 3.281109 17 C 6.218363 3.612100 3.610717 2.754330 3.635554 18 C 2.535283 6.258013 9.941583 4.324643 5.692300 19 C 6.533475 2.337207 2.342529 4.862466 4.316938 20 C 7.371675 4.107542 2.352072 4.143966 4.595014 21 C 5.818012 3.383974 5.776543 4.225491 1.341662 22 C 1.715563 6.008404 10.127333 5.048601 5.829419 23 C 7.477913 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638878 11.095957 5.128578 6.695257 25 C 7.008522 4.995663 6.174800 4.080493 2.086557 26 C 4.699586 8.729594 12.400802 6.498538 7.838462 27 C 4.972452 8.053817 11.023857 4.849848 6.784525 28 C 6.074762 10.004235 13.502427 7.427767 8.882017 29 C 6.290037 9.418474 12.244377 6.031738 7.964154 30 C 6.756562 10.312392 13.430526 7.226260 8.936894 31 C 8.190393 11.711215 14.695767 8.465030 10.198268 32 H 2.790082 2.390679 6.065820 3.303992 4.042680 33 H 3.267980 3.868238 7.411024 2.535629 2.078918 34 H 3.213935 2.281992 6.430297 3.349803 2.061125 35 H 4.399206 4.973712 6.907290 2.506103 5.190310 36 H 4.819703 3.961430 5.432220 3.116253 5.134222 37 H 3.893089 4.681887 7.064355 3.834960 5.915762 38 H 5.159805 4.537321 6.322838 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347516 3.911820 40 H 6.950551 2.580395 2.608046 5.832207 4.985488 41 H 8.324261 5.190448 2.589954 4.773590 5.426272 42 H 5.674314 2.965059 5.834142 4.872590 2.128720 43 H 2.451872 6.814859 11.087156 6.080689 6.626962 44 H 7.964929 5.994908 6.593050 4.683888 3.127289 45 H 4.425598 8.703525 12.638373 6.989393 8.069741 46 H 4.903153 7.429026 10.097022 3.920005 6.111329 47 H 6.776311 10.866629 14.499144 8.468270 9.795831 48 H 7.116033 9.895872 12.363543 6.198614 8.278610 6 7 8 9 10 6 N 0.000000 7 N 5.223213 0.000000 8 N 7.046933 2.253966 0.000000 9 N 7.614295 10.952208 13.042273 0.000000 10 C 3.211709 2.970010 4.411941 10.371295 0.000000 11 C 2.487818 4.469242 5.834310 10.045477 1.555651 12 C 3.587126 2.427380 3.601532 10.452272 1.547717 13 C 4.647117 3.294490 4.151137 11.795444 1.531810 14 C 2.991775 5.402365 6.896311 10.060872 2.546498 15 C 1.296017 4.945618 6.474981 8.868799 2.534197 16 C 5.513735 4.081593 4.241385 12.908628 2.561756 17 C 5.450168 3.621609 4.528107 12.159089 2.551089 18 C 1.380554 6.096119 7.849052 6.862728 4.403861 19 C 6.839339 4.972239 4.701325 14.199103 3.854723 20 C 6.787396 4.590338 4.962819 13.509893 3.842218 21 C 6.098017 2.198853 1.322498 12.508983 3.526197 22 C 2.315602 6.491684 7.944680 7.762486 4.759480 23 C 7.360848 5.159133 5.023245 14.444963 4.320940 24 C 2.460230 6.870953 8.786206 5.387843 5.524906 25 C 6.530387 1.322039 1.355434 12.104140 4.072655 26 C 3.739470 8.069619 9.897486 4.831486 6.813941 27 C 2.841039 6.692256 8.788979 4.832756 5.585334 28 C 4.877477 8.960690 10.877302 3.508941 7.919116 29 C 4.225325 7.738625 9.875905 3.509230 6.886077 30 C 5.070406 8.811869 10.866662 2.596025 7.949324 31 C 6.474458 9.970773 12.051269 1.157967 9.279323 32 H 3.328553 4.934365 5.913743 10.940663 2.140959 33 H 3.029915 2.720542 4.205143 9.479791 2.159224 34 H 3.991344 3.302339 3.914612 11.058599 2.200556 35 H 2.749357 5.335501 7.093313 9.268024 2.809226 36 H 4.031436 5.490578 6.787806 11.021998 2.768253 37 H 3.215789 6.408759 7.849084 10.085445 3.494241 38 H 3.796409 2.055596 4.153761 9.735448 1.936663 39 H 5.212444 3.579648 4.910911 11.445206 2.724058 40 H 7.582251 5.775341 5.182114 15.049417 4.715371 41 H 7.523894 5.205751 5.608555 13.909854 4.717778 42 H 6.396933 3.226252 2.154750 13.064593 3.916325 43 H 3.358377 7.322028 8.671738 7.725772 5.769957 44 H 7.264278 2.101882 2.150719 12.353658 4.910881 45 H 4.092167 8.462269 10.132086 5.636000 7.099731 46 H 2.467992 5.925869 8.084911 5.652461 4.800916 47 H 5.842489 9.918329 11.772715 3.488053 8.900773 48 H 4.860683 7.885801 10.086250 3.488010 7.219995 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064735 1.393537 3.845131 4.493056 17 C 3.547194 3.661642 1.395470 3.582554 4.888084 18 C 3.670709 4.420317 5.879356 4.269423 2.216284 19 C 4.441565 4.372761 2.449539 4.858504 5.828231 20 C 4.721718 4.817098 2.436700 4.643156 6.143974 21 C 4.797853 2.528163 3.431150 6.003466 5.391946 22 C 3.914168 4.502743 6.160763 4.777122 2.434822 23 C 5.056457 5.074942 2.789130 5.164621 6.511822 24 C 4.939293 5.566491 7.018203 5.311190 3.584966 25 C 5.598212 3.473441 4.010619 6.515595 6.179346 26 C 6.158892 6.712916 8.315881 6.568158 4.720255 27 C 5.223223 5.816096 7.022145 5.362493 4.126420 28 C 7.353570 7.851397 9.420740 7.641896 5.971160 29 C 6.586493 7.097367 8.296141 6.629254 5.512087 30 C 7.536131 8.018065 9.411332 7.667394 6.300801 31 C 8.920028 9.355730 10.719820 8.979330 7.721008 32 H 1.095089 2.808353 2.641733 2.159567 2.117332 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721355 1.089914 2.897963 4.203898 3.029678 35 H 2.159930 4.169748 3.512964 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764321 3.749632 39 H 3.732505 3.917611 2.133169 3.573577 4.907364 40 H 5.160209 5.044358 3.426038 5.651293 6.478717 41 H 5.602445 5.736749 3.423540 5.338565 6.998339 42 H 4.941583 2.861129 3.751510 6.230574 5.525940 43 H 4.949066 5.360520 7.157285 5.826013 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037473 45 H 6.334230 6.884706 8.582895 6.862484 4.839430 46 H 4.577713 5.205634 6.170098 4.620138 3.725576 47 H 8.291232 8.760327 10.408978 8.610935 6.866595 48 H 7.057955 7.533731 8.547104 6.969677 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400278 4.187311 6.864862 4.128045 4.807186 22 C 6.649513 7.246365 1.368321 8.004903 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908622 7.745532 1.475054 9.256214 9.116747 25 C 4.532541 4.156460 7.381287 5.129666 4.788947 26 C 9.123749 9.106417 2.508175 10.485424 10.473448 27 C 8.096037 7.515085 2.483990 9.392800 8.887793 28 C 10.319314 10.100448 3.778964 11.672529 11.479002 29 C 9.419328 8.686441 3.763419 10.697813 10.046580 30 C 10.451206 9.912553 4.266727 11.768528 11.285610 31 C 11.805137 11.138222 5.704769 13.107076 12.500009 32 H 2.765454 3.843350 4.315227 3.984447 4.807865 33 H 4.122917 4.471169 3.654315 5.449173 5.722864 34 H 2.942331 4.211022 4.673917 4.230572 5.211020 35 H 4.556166 3.776746 4.068854 5.573199 4.937101 36 H 3.387599 2.956004 5.334733 4.162761 3.802223 37 H 4.577962 4.587848 4.291166 5.535419 5.539270 38 H 3.963752 2.855142 4.915684 5.014317 4.169085 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333107 4.694762 7.089090 3.995693 5.206072 43 H 7.564729 8.281329 2.213397 8.911502 9.543468 44 H 5.406875 4.676019 8.122752 5.876327 5.191868 45 H 9.247600 9.498325 2.735502 10.612414 10.840041 46 H 7.326577 6.549365 2.672384 8.578579 7.911241 47 H 11.255767 11.134132 4.655525 12.617835 12.511312 48 H 9.758325 8.770119 4.633547 10.981275 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757428 8.824172 0.000000 24 C 7.927871 2.536965 9.767619 0.000000 25 C 2.091005 7.699691 5.218978 8.157904 0.000000 26 C 9.012319 3.023578 11.071411 1.401236 9.323899 27 C 8.091332 3.766465 9.712860 1.400757 7.972875 28 C 10.087359 4.405307 12.173984 2.421843 10.196529 29 C 9.271216 4.947952 10.947648 2.421763 8.973075 30 C 10.203554 5.203665 12.117465 2.791818 10.036427 31 C 11.465288 6.617547 13.394554 4.229876 11.154551 32 H 4.770395 4.231080 4.835995 5.697105 5.925031 33 H 3.246456 3.814676 6.102481 4.684887 3.888325 34 H 2.643255 4.438590 5.189349 5.964088 4.134463 35 H 6.320720 4.867873 5.699453 4.860006 6.509971 36 H 5.985850 5.798786 4.305969 6.373702 6.460862 37 H 6.875738 4.679306 5.931987 5.331549 7.535598 38 H 3.771418 5.620936 5.059966 5.619229 3.252221 39 H 4.683145 7.216724 3.372613 7.354130 4.242479 40 H 4.579184 8.521088 2.162894 9.984518 5.827209 41 H 5.644798 9.388119 2.141289 9.781830 5.304575 42 H 1.081180 6.856173 4.882331 8.266399 3.151920 43 H 7.552446 1.079887 9.794425 2.941805 8.485306 44 H 3.135258 8.549826 5.752524 8.770808 1.080467 45 H 9.158517 2.728228 11.316548 2.161789 9.692124 46 H 7.445054 4.029843 8.801548 2.146367 7.210223 47 H 10.962554 5.069661 13.168885 3.406335 11.133973 48 H 9.599475 5.890132 11.099451 3.406530 9.075918 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805979 6.151110 8.075787 7.530087 8.391202 33 H 5.786674 4.960697 6.884703 6.204573 7.063396 34 H 6.995785 6.429953 8.227340 7.750869 8.559075 35 H 6.180101 4.658305 7.120044 5.841395 6.973968 36 H 7.649646 6.346184 8.706530 7.581259 8.675804 37 H 6.462085 5.534685 7.555433 6.775252 7.690946 38 H 6.958609 5.260801 7.820166 6.349985 7.554602 39 H 8.744970 6.944589 9.631069 8.024008 9.310153 40 H 11.155493 10.227878 12.390981 11.559720 12.575290 41 H 11.163005 9.422682 12.094967 10.502527 11.794160 42 H 9.281051 8.591528 10.435875 9.826232 10.682589 43 H 2.917279 4.303905 4.247983 5.302283 5.277672 44 H 9.943437 8.441752 10.715167 9.332831 10.435045 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388690 3.331488 0.000000 34 H 9.937559 2.564119 1.782712 0.000000 35 H 8.222561 3.061683 4.264264 4.697650 0.000000 36 H 9.960134 2.503630 4.746088 4.523808 1.777639 37 H 9.003555 2.488678 4.907938 4.832003 1.774801 38 H 8.734636 4.038609 2.564731 3.506022 3.447963 39 H 10.467108 4.296940 4.513389 4.671072 3.444030 40 H 13.940327 4.520142 6.127555 4.696903 6.459984 41 H 12.944518 5.781683 6.577701 6.218658 5.487908 42 H 11.991112 4.678807 3.637617 2.535338 6.706587 43 H 6.619901 5.167465 4.629952 5.200444 5.930455 44 H 11.464919 6.865115 4.777784 5.186223 7.124156 45 H 4.587563 6.826803 5.993585 7.001212 6.635678 46 H 4.601497 5.589843 4.455338 5.929086 3.817672 47 H 2.673790 8.951767 7.780612 9.068254 8.134858 48 H 2.673133 8.066144 6.689200 8.290322 6.069932 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799586 0.000000 39 H 3.088041 4.628125 2.393980 0.000000 40 H 4.983755 6.205703 5.989703 4.955669 0.000000 41 H 4.457553 6.227717 4.728976 2.502537 4.297242 42 H 6.207365 6.992189 4.582395 5.347794 4.209577 43 H 6.843343 5.656724 6.599118 8.271679 9.361411 44 H 7.147118 8.296639 3.769570 4.604000 6.602424 45 H 7.949997 6.661721 7.479988 9.249012 11.194638 46 H 5.529084 4.944655 4.338202 5.922151 9.465307 47 H 9.687202 8.461146 8.854978 10.690897 13.299178 48 H 7.836201 7.198891 6.441457 8.002406 11.899770 41 42 43 44 45 41 H 0.000000 42 H 6.129724 0.000000 43 H 10.430331 7.506881 0.000000 44 H 5.508107 4.168238 9.338737 0.000000 45 H 11.601072 9.305345 2.268901 10.390961 0.000000 46 H 8.400480 8.012661 4.772814 7.647607 4.294946 47 H 13.148245 11.264284 4.704697 11.663043 2.461866 48 H 10.447025 10.245185 6.322062 9.321005 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873134365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2500 997. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000536 -0.000003142 -0.000002271 2 9 0.000000371 -0.000002421 -0.000000388 3 9 -0.000000246 0.000001241 0.000000212 4 8 -0.000000267 0.000001474 0.000000612 5 7 0.000000020 -0.000001038 0.000003037 6 7 0.000000036 -0.000000248 -0.000001420 7 7 -0.000000244 0.000000116 0.000003972 8 7 -0.000000263 -0.000001233 0.000005030 9 7 -0.000000379 0.000002708 -0.000000608 10 6 -0.000000056 -0.000000095 0.000000296 11 6 0.000000289 -0.000000405 -0.000001520 12 6 0.000000099 -0.000001344 0.000001445 13 6 -0.000000161 0.000000337 0.000000075 14 6 0.000000012 0.000000988 -0.000002781 15 6 -0.000000070 -0.000001165 -0.000001419 16 6 0.000000182 -0.000000885 -0.000000096 17 6 -0.000000211 0.000001942 0.000000634 18 6 0.000000583 -0.000001094 -0.000001503 19 6 0.000000198 -0.000000628 0.000000011 20 6 -0.000000450 0.000002251 0.000000436 21 6 0.000000283 -0.000002171 0.000003632 22 6 0.000000561 -0.000002723 -0.000001747 23 6 -0.000000172 0.000000991 0.000000202 24 6 0.000000067 -0.000000294 -0.000001411 25 6 -0.000000346 0.000000193 0.000005124 26 6 0.000000285 -0.000001087 -0.000001709 27 6 -0.000000082 0.000001337 -0.000000836 28 6 0.000000155 -0.000000352 -0.000001504 29 6 -0.000000285 0.000002084 -0.000000548 30 6 -0.000000158 0.000001281 -0.000001034 31 6 -0.000000364 0.000002131 -0.000000694 32 1 0.000000416 -0.000001393 -0.000002060 33 1 0.000000058 -0.000001431 0.000001558 34 1 0.000000384 -0.000002548 0.000000882 35 1 -0.000000168 0.000002002 -0.000002414 36 1 -0.000000045 0.000001483 -0.000002800 37 1 0.000000139 0.000000667 -0.000004067 38 1 -0.000000358 0.000001540 0.000001796 39 1 -0.000000489 0.000002924 0.000000662 40 1 0.000000259 -0.000001625 -0.000000267 41 1 -0.000000596 0.000003481 0.000000674 42 1 0.000000267 -0.000003107 0.000003231 43 1 0.000000759 -0.000003730 -0.000001856 44 1 -0.000000550 0.000001059 0.000006031 45 1 0.000000512 -0.000002404 -0.000002074 46 1 -0.000000261 0.000001964 -0.000000571 47 1 0.000000268 -0.000000998 -0.000001750 48 1 -0.000000516 0.000003369 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000054 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 75 136 DE= -4.55D-13 DEPred=-2.78D-11 R= 1.63D-02 Trust test= 1.63D-02 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00178 0.00277 0.00392 0.00496 0.00600 Eigenvalues --- 0.00692 0.00955 0.01348 0.01518 0.01536 Eigenvalues --- 0.01640 0.01840 0.01950 0.02087 0.02109 Eigenvalues --- 0.02149 0.02153 0.02185 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02214 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02501 Eigenvalues --- 0.02525 0.02723 0.02803 0.03045 0.04127 Eigenvalues --- 0.04908 0.05217 0.05343 0.05640 0.05717 Eigenvalues --- 0.05749 0.05867 0.06935 0.07117 0.07322 Eigenvalues --- 0.07867 0.08506 0.08760 0.09271 0.12390 Eigenvalues --- 0.14579 0.14887 0.15460 0.15951 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16026 0.16059 0.16096 0.16355 0.17275 Eigenvalues --- 0.17603 0.19512 0.20794 0.21167 0.22042 Eigenvalues --- 0.22505 0.22751 0.23310 0.23926 0.24116 Eigenvalues --- 0.24298 0.24602 0.24926 0.24982 0.25213 Eigenvalues --- 0.25315 0.25870 0.25994 0.27155 0.28011 Eigenvalues --- 0.28452 0.29212 0.29762 0.31168 0.31735 Eigenvalues --- 0.32699 0.33945 0.34186 0.34306 0.34573 Eigenvalues --- 0.34579 0.34683 0.34799 0.35179 0.35310 Eigenvalues --- 0.35473 0.35537 0.35548 0.35595 0.35663 Eigenvalues --- 0.35723 0.35771 0.36003 0.36111 0.36534 Eigenvalues --- 0.37042 0.40450 0.41024 0.42323 0.42602 Eigenvalues --- 0.43113 0.43541 0.44559 0.45940 0.46411 Eigenvalues --- 0.46842 0.47082 0.47366 0.47573 0.47676 Eigenvalues --- 0.48093 0.49882 0.50053 0.50418 0.52674 Eigenvalues --- 0.52923 0.53306 0.55073 0.56575 0.60848 Eigenvalues --- 0.63987 0.67271 1.30317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.53269212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.92024 0.07976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 -0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 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1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 -0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 -0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 -0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 -0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 -0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 -0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 -0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 -0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 -0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.244229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554376 2.612626 2 9 0 -3.554111 -0.918769 1.742600 3 9 0 -6.940535 -0.985293 -1.485671 4 8 0 -0.784111 0.303326 -1.225312 5 7 0 -2.199485 2.004269 0.782257 6 7 0 1.568154 -1.038733 0.239120 7 7 0 -1.991297 2.741574 -0.328058 8 7 0 -3.824383 3.467276 0.764424 9 7 0 8.693706 0.786754 -1.728518 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540051 0.288639 12 6 0 -1.384174 0.833185 1.043667 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782416 -2.491862 -0.907143 15 6 0 0.497506 -1.352339 0.898684 16 6 0 -3.934371 -0.761378 0.455044 17 6 0 -3.421649 -0.240898 -1.802849 18 6 0 2.667404 -0.934160 1.067760 19 6 0 -5.270290 -0.964702 0.156675 20 6 0 -4.753931 -0.436094 -2.156036 21 6 0 -3.301396 2.439512 1.411871 22 6 0 2.413738 -1.176004 2.390435 23 6 0 -5.653372 -0.794685 -1.165186 24 6 0 3.972003 -0.574263 0.481009 25 6 0 -2.989413 3.607826 -0.294005 26 6 0 5.156448 -0.667292 1.223908 27 6 0 4.031447 -0.129814 -0.846038 28 6 0 6.373277 -0.316103 0.661458 29 6 0 5.243958 0.222373 -1.419633 30 6 0 6.418307 0.131018 -0.664601 31 6 0 7.678725 0.494255 -1.254023 32 1 0 -1.521188 -1.971800 1.054356 33 1 0 -0.339220 1.142140 1.125832 34 1 0 -1.713635 0.407245 1.991265 35 1 0 -0.121852 -2.073000 -1.666953 36 1 0 -1.771668 -2.649989 -1.342616 37 1 0 -0.383959 -3.456938 -0.587169 38 1 0 -1.023637 1.239240 -1.343983 39 1 0 -2.696355 0.033148 -2.559912 40 1 0 -5.980225 -1.242365 0.925474 41 1 0 -5.096620 -0.315136 -3.176449 42 1 0 -3.668978 1.986798 2.322301 43 1 0 3.092688 -1.145330 3.229627 44 1 0 -3.111399 4.364568 -1.055497 45 1 0 5.134149 -1.028096 2.246450 46 1 0 3.113999 -0.062467 -1.418672 47 1 0 7.288012 -0.391243 1.238443 48 1 0 5.287303 0.568567 -2.446170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533257 4.239684 6.295226 0.000000 5 N 4.974394 3.361759 6.046365 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078772 4.873394 7 N 5.886107 4.486438 6.302742 2.864859 1.348984 8 N 7.043137 4.501919 5.882066 4.817975 2.186550 9 N 9.345892 12.843928 15.736219 9.503470 11.244908 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350596 2.386869 3.818165 12 C 3.569197 2.875148 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827082 14 C 3.953737 4.144642 6.366072 2.813238 5.007729 15 C 1.744948 4.161223 7.819483 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281113 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324639 5.692318 19 C 6.533483 2.337207 2.342529 4.862466 4.316941 20 C 7.371678 4.107543 2.352072 4.143967 4.595011 21 C 5.818010 3.383977 5.776536 4.225488 1.341662 22 C 1.715563 6.008418 10.127338 5.048592 5.829426 23 C 7.477919 3.588525 1.340086 4.991888 4.853454 24 C 3.981456 7.638893 11.095957 5.128578 6.695286 25 C 7.008513 4.995669 6.174801 4.080491 2.086557 26 C 4.699586 8.729612 12.400803 6.498540 7.838498 27 C 4.972452 8.053830 11.023853 4.849851 6.784554 28 C 6.074762 10.004254 13.502427 7.427772 8.882059 29 C 6.290036 9.418489 12.244373 6.031744 7.964190 30 C 6.756562 10.312410 13.430524 7.226266 8.936936 31 C 8.190393 11.711234 14.695764 8.465038 10.198315 32 H 2.790084 2.390675 6.065826 3.303992 4.042679 33 H 3.267965 3.868240 7.411024 2.535629 2.078918 34 H 3.213936 2.281994 6.430297 3.349803 2.061125 35 H 4.399211 4.973701 6.907271 2.506105 5.190310 36 H 4.819706 3.961412 5.432206 3.116263 5.134222 37 H 3.893096 4.681878 7.064348 3.834962 5.915762 38 H 5.159792 4.537323 6.322840 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911815 40 H 6.950561 2.580395 2.608046 5.832207 4.985493 41 H 8.324263 5.190448 2.589954 4.773590 5.426268 42 H 5.674318 2.965058 5.834129 4.872586 2.128720 43 H 2.451873 6.814875 11.087164 6.080679 6.626968 44 H 7.964918 5.994914 6.593053 4.683887 3.127289 45 H 4.425598 8.703544 12.638376 6.989393 8.069776 46 H 4.903153 7.429036 10.097016 3.920007 6.111350 47 H 6.776311 10.866650 14.499146 8.468275 9.795876 48 H 7.116032 9.895886 12.363537 6.198622 8.278646 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952255 13.042335 0.000000 10 C 3.211716 2.970011 4.411938 10.371310 0.000000 11 C 2.487817 4.469244 5.834308 10.045476 1.555651 12 C 3.587145 2.427380 3.601532 10.452312 1.547717 13 C 4.647119 3.294493 4.151130 11.795452 1.531810 14 C 2.991769 5.402368 6.896305 10.060857 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534198 16 C 5.513739 4.081600 4.241383 12.908639 2.561756 17 C 5.450166 3.621609 4.528094 12.159088 2.551089 18 C 1.380554 6.096131 7.849073 6.862728 4.403866 19 C 6.839341 4.972246 4.701322 14.199110 3.854723 20 C 6.787393 4.590340 4.962806 13.509888 3.842218 21 C 6.098037 2.198852 1.322498 12.509042 3.526193 22 C 2.315602 6.491683 7.944691 7.762486 4.759480 23 C 7.360847 5.159138 5.023237 14.444962 4.320940 24 C 2.460231 6.870976 8.786239 5.387843 5.524914 25 C 6.530402 1.322040 1.355434 12.104195 4.072654 26 C 3.739469 8.069648 9.897530 4.831486 6.813951 27 C 2.841041 6.692280 8.789011 4.832756 5.585344 28 C 4.877476 8.960726 10.877353 3.508941 7.919127 29 C 4.225326 7.738658 9.875946 3.509230 6.886088 30 C 5.070406 8.811907 10.866712 2.596025 7.949336 31 C 6.474458 9.970816 12.051327 1.157967 9.279336 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029941 2.720541 4.205144 9.479839 2.159224 34 H 3.991366 3.302339 3.914612 11.058642 2.200556 35 H 2.749353 5.335503 7.093306 9.268012 2.809225 36 H 4.031432 5.490584 6.787797 11.021985 2.768255 37 H 3.215776 6.408761 7.849080 10.085415 3.494241 38 H 3.796414 2.055597 4.153758 9.735469 1.936663 39 H 5.212441 3.579644 4.910896 11.445200 2.724058 40 H 7.582254 5.775349 5.182115 15.049427 4.715371 41 H 7.523890 5.205751 5.608539 13.909843 4.717778 42 H 6.396955 3.226252 2.154750 13.064654 3.916320 43 H 3.358377 7.322025 8.671749 7.725771 5.769956 44 H 7.264290 2.101882 2.150719 12.353712 4.910881 45 H 4.092164 8.462297 10.132130 5.636000 7.099739 46 H 2.467996 5.925887 8.084933 5.652460 4.800924 47 H 5.842488 9.918369 11.772773 3.488053 8.900785 48 H 4.860685 7.885833 10.086290 3.488010 7.220006 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167945 3.064737 1.393537 3.845120 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420336 5.879360 4.269418 2.216284 19 C 4.441563 4.372762 2.449539 4.858492 5.828234 20 C 4.721719 4.817097 2.436700 4.643151 6.143973 21 C 4.797851 2.528162 3.431143 6.003460 5.391953 22 C 3.914168 4.502750 6.160766 4.777123 2.434823 23 C 5.056456 5.074942 2.789130 5.164611 6.511822 24 C 4.939292 5.566518 7.018208 5.311182 3.584967 25 C 5.598211 3.473441 4.010618 6.515594 6.179348 26 C 6.158891 6.712947 8.315887 6.568145 4.720254 27 C 5.223225 5.816124 7.022149 5.362487 4.126422 28 C 7.353568 7.851432 9.420747 7.641882 5.971159 29 C 6.586494 7.097399 8.296146 6.629245 5.512088 30 C 7.536130 8.018100 9.411339 7.667381 6.300801 31 C 8.920027 9.355768 10.719827 8.979316 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092764 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897962 4.203898 3.029688 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732508 3.917608 2.133169 3.573580 4.907362 40 H 5.160206 5.044360 3.426037 5.651279 6.478720 41 H 5.602447 5.736748 3.423540 5.338561 6.998338 42 H 4.941580 2.861129 3.751500 6.230565 5.525949 43 H 4.949067 5.360526 7.157288 5.826014 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037474 45 H 6.334227 6.884736 8.582902 6.862470 4.839428 46 H 4.577716 5.205657 6.170100 4.620137 3.725579 47 H 8.291229 8.760363 10.408986 8.610920 6.866594 48 H 7.057957 7.533762 8.547109 6.969670 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767390 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400275 4.187300 6.864885 4.128042 4.807174 22 C 6.649521 7.246364 1.368321 8.004912 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745530 1.475054 9.256220 9.116744 25 C 4.532545 4.156454 7.381302 5.129670 4.788942 26 C 9.123759 9.106416 2.508175 10.485432 10.473447 27 C 8.096044 7.515082 2.483990 9.392804 8.887787 28 C 10.319325 10.100447 3.778964 11.672537 11.478999 29 C 9.419336 8.686439 3.763419 10.697817 10.046574 30 C 10.451216 9.912551 4.266727 11.768534 11.285606 31 C 11.805148 11.138221 5.704769 13.107082 12.500005 32 H 2.765455 3.843357 4.315227 3.984449 4.807872 33 H 4.122918 4.471167 3.654337 5.449174 5.722863 34 H 2.942332 4.211021 4.673942 4.230573 5.211019 35 H 4.556152 3.776735 4.068853 5.573182 4.937086 36 H 3.387583 2.956006 5.334729 4.162742 3.802220 37 H 4.577955 4.587848 4.291155 5.535410 5.539269 38 H 3.963754 2.855141 4.915685 5.014319 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333100 4.694748 7.089118 3.995683 5.206057 43 H 7.564739 8.281328 2.213397 8.911513 9.543470 44 H 5.406880 4.676014 8.122764 5.876333 5.191864 45 H 9.247611 9.498325 2.735501 10.612423 10.840040 46 H 7.326582 6.549361 2.672384 8.578580 7.911234 47 H 11.255780 11.134132 4.655525 12.617845 12.511310 48 H 9.758332 8.770116 4.633547 10.981278 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757420 8.824177 0.000000 24 C 7.927906 2.536965 9.767619 0.000000 25 C 2.091005 7.699694 5.218978 8.157931 0.000000 26 C 9.012363 3.023579 11.071414 1.401236 9.323934 27 C 8.091364 3.766464 9.712858 1.400757 7.972902 28 C 10.087410 4.405308 12.173986 2.421843 10.196572 29 C 9.271257 4.947951 10.947646 2.421763 8.973112 30 C 10.203603 5.203665 12.117465 2.791818 10.036471 31 C 11.465343 6.617547 13.394554 4.229876 11.154601 32 H 4.770391 4.231081 4.836001 5.697104 5.925030 33 H 3.246457 3.814681 6.102481 4.684920 3.888325 34 H 2.643254 4.438606 5.189349 5.964119 4.134463 35 H 6.320714 4.867876 5.699436 4.860001 6.509968 36 H 5.985841 5.798786 4.305956 6.373696 6.460862 37 H 6.875734 4.679305 5.931981 5.331531 7.535597 38 H 3.771415 5.620928 5.059967 5.619236 3.252219 39 H 4.683132 7.216719 3.372613 7.354124 4.242469 40 H 4.579184 8.521099 2.162894 9.984526 5.827215 41 H 5.644785 9.388118 2.141289 9.781823 5.304567 42 H 1.081180 6.856194 4.882319 8.266437 3.151920 43 H 7.552460 1.079888 9.794432 2.941805 8.485307 44 H 3.135258 8.549826 5.752526 8.770832 1.080467 45 H 9.158562 2.728231 11.316552 2.161789 9.692159 46 H 7.445077 4.029841 8.801545 2.146367 7.210240 47 H 10.962610 5.069662 13.168888 3.406335 11.134021 48 H 9.599514 5.890131 11.099448 3.406530 9.075954 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151111 8.075784 7.530087 8.391201 33 H 5.786711 4.960732 6.884746 6.204614 7.063440 34 H 6.995821 6.429983 8.227379 7.750903 8.559113 35 H 6.180093 4.658301 7.120034 5.841389 6.973958 36 H 7.649635 6.346180 8.706518 7.581253 8.675794 37 H 6.462061 5.534670 7.555405 6.775232 7.690920 38 H 6.958619 5.260811 7.820180 6.349999 7.554618 39 H 8.744965 6.944583 9.631065 8.024002 9.310147 40 H 11.155503 10.227883 12.390992 11.559726 12.575298 41 H 11.162999 9.422673 12.094960 10.502517 11.794150 42 H 9.281099 8.591563 10.435930 9.826275 10.682641 43 H 2.917282 4.303903 4.247984 5.302281 5.277672 44 H 9.943470 8.441777 10.715208 9.332865 10.435087 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388737 3.331483 0.000000 34 H 9.937600 2.564115 1.782712 0.000000 35 H 8.222549 3.061683 4.264273 4.697653 0.000000 36 H 9.960123 2.503628 4.746092 4.523804 1.777639 37 H 9.003527 2.488680 4.907942 4.832004 1.774800 38 H 8.734655 4.038609 2.564731 3.506022 3.447965 39 H 10.467103 4.296948 4.513387 4.671070 3.444023 40 H 13.940336 4.520143 6.127557 4.696904 6.459966 41 H 12.944507 5.781691 6.577700 6.218656 5.487894 42 H 11.991169 4.678801 3.637619 2.535338 6.706580 43 H 6.619901 5.167467 4.629953 5.200459 5.930458 44 H 11.464969 6.865115 4.777784 5.186223 7.124153 45 H 4.587563 6.826799 5.993619 7.001248 6.635669 46 H 4.601497 5.589846 4.455367 5.929110 3.817672 47 H 2.673790 8.951763 7.780656 9.068295 8.134846 48 H 2.673132 8.066145 6.689240 8.290354 6.069927 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088054 4.628130 2.393977 0.000000 40 H 4.983733 6.205692 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207350 6.992183 4.582392 5.347780 4.209571 43 H 6.843344 5.656724 6.599107 8.271674 9.361426 44 H 7.147120 8.296639 3.769569 4.603991 6.602432 45 H 7.949983 6.661695 7.479997 9.249007 11.194650 46 H 5.529086 4.944647 4.338208 5.922143 9.465310 47 H 9.687187 8.461116 8.854993 10.690892 13.299190 48 H 7.836198 7.198874 6.441473 8.002399 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430331 7.506903 0.000000 44 H 5.508101 4.168238 9.338735 0.000000 45 H 11.601068 9.305395 2.268907 10.390993 0.000000 46 H 8.400469 8.012686 4.772811 7.647622 4.294946 47 H 13.148238 11.264344 4.704699 11.663089 2.461866 48 H 10.447013 10.245226 6.322060 9.321040 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866019960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000649 -0.000003194 -0.000001862 2 9 0.000000417 -0.000002424 -0.000000320 3 9 -0.000000172 0.000001305 0.000000273 4 8 -0.000000279 0.000001413 0.000000627 5 7 0.000000007 -0.000001156 0.000002904 6 7 0.000000202 -0.000000088 -0.000001563 7 7 -0.000000315 0.000000148 0.000003657 8 7 -0.000000013 -0.000001176 0.000005131 9 7 -0.000000331 0.000002840 -0.000000600 10 6 0.000000021 0.000000031 0.000000151 11 6 0.000000119 -0.000000411 -0.000001628 12 6 0.000000098 -0.000001428 0.000001381 13 6 -0.000000011 0.000000386 0.000000169 14 6 0.000000019 0.000001019 -0.000002820 15 6 0.000000396 -0.000001122 -0.000001580 16 6 0.000000042 -0.000000872 -0.000000000 17 6 -0.000000362 0.000001880 0.000000402 18 6 0.000000076 -0.000001117 -0.000001559 19 6 0.000000109 -0.000000584 -0.000000040 20 6 -0.000000367 0.000002245 0.000000526 21 6 -0.000000020 -0.000001978 0.000003838 22 6 0.000000550 -0.000002851 -0.000001763 23 6 -0.000000197 0.000000968 0.000000130 24 6 0.000000097 -0.000000334 -0.000001361 25 6 -0.000000353 0.000000065 0.000005161 26 6 0.000000388 -0.000001123 -0.000001637 27 6 -0.000000155 0.000001296 -0.000000918 28 6 0.000000168 -0.000000259 -0.000001628 29 6 -0.000000103 0.000002099 -0.000000537 30 6 -0.000000001 0.000001339 -0.000001029 31 6 -0.000000623 0.000001956 -0.000000586 32 1 0.000000331 -0.000001437 -0.000001998 33 1 0.000000166 -0.000001435 0.000001565 34 1 0.000000344 -0.000002590 0.000000947 35 1 -0.000000159 0.000002015 -0.000002386 36 1 -0.000000054 0.000001493 -0.000002787 37 1 0.000000146 0.000000673 -0.000004027 38 1 -0.000000362 0.000001539 0.000001844 39 1 -0.000000480 0.000002873 0.000000669 40 1 0.000000252 -0.000001582 -0.000000270 41 1 -0.000000580 0.000003466 0.000000707 42 1 0.000000314 -0.000003118 0.000003278 43 1 0.000000673 -0.000003750 -0.000001884 44 1 -0.000000521 0.000001004 0.000006043 45 1 0.000000488 -0.000002352 -0.000002131 46 1 -0.000000285 0.000001921 -0.000000554 47 1 0.000000212 -0.000000951 -0.000001754 48 1 -0.000000541 0.000003358 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000090 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 75 137 DE= 2.73D-12 DEPred=-9.24D-12 R=-2.95D-01 Trust test=-2.95D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00199 0.00276 0.00404 0.00491 0.00600 Eigenvalues --- 0.00692 0.00950 0.01348 0.01518 0.01537 Eigenvalues --- 0.01641 0.01841 0.01949 0.02086 0.02110 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02500 Eigenvalues --- 0.02522 0.02739 0.02807 0.03067 0.04126 Eigenvalues --- 0.04915 0.05217 0.05345 0.05640 0.05717 Eigenvalues --- 0.05749 0.05868 0.06912 0.07116 0.07368 Eigenvalues --- 0.07856 0.08504 0.08748 0.09270 0.12403 Eigenvalues --- 0.14504 0.14877 0.15453 0.15953 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16027 0.16060 0.16096 0.16356 0.17256 Eigenvalues --- 0.17570 0.19481 0.20790 0.21143 0.22042 Eigenvalues --- 0.22501 0.22751 0.23302 0.23921 0.24108 Eigenvalues --- 0.24293 0.24599 0.24926 0.24986 0.25225 Eigenvalues --- 0.25322 0.25871 0.25996 0.27157 0.27994 Eigenvalues --- 0.28415 0.29213 0.29763 0.31170 0.31751 Eigenvalues --- 0.32685 0.33947 0.34185 0.34306 0.34572 Eigenvalues --- 0.34580 0.34686 0.34796 0.35167 0.35310 Eigenvalues --- 0.35473 0.35537 0.35545 0.35594 0.35663 Eigenvalues --- 0.35722 0.35771 0.36003 0.36111 0.36536 Eigenvalues --- 0.37042 0.40489 0.40989 0.42347 0.42594 Eigenvalues --- 0.43097 0.43537 0.44535 0.45942 0.46406 Eigenvalues --- 0.46842 0.47083 0.47366 0.47573 0.47678 Eigenvalues --- 0.48084 0.49878 0.50029 0.50405 0.52672 Eigenvalues --- 0.52923 0.53310 0.55074 0.56576 0.60831 Eigenvalues --- 0.63988 0.67277 1.30321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.88916465D-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= 1.98625405D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.355630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755225 -1.554465 2.612601 2 9 0 -3.554094 -0.918730 1.742613 3 9 0 -6.940564 -0.985238 -1.485610 4 8 0 -0.784117 0.303281 -1.225353 5 7 0 -2.199434 2.004259 0.782230 6 7 0 1.568142 -1.038756 0.239109 7 7 0 -1.991264 2.741546 -0.328099 8 7 0 -3.824296 3.467305 0.764436 9 7 0 8.693675 0.786879 -1.728461 10 6 0 -1.506136 -0.181103 -0.119039 11 6 0 -0.868138 -1.540084 0.288614 12 6 0 -1.384134 0.833165 1.043631 13 6 0 -2.976527 -0.398003 -0.489642 14 6 0 -0.782433 -2.491895 -0.907168 15 6 0 0.497495 -1.352385 0.898663 16 6 0 -3.934369 -0.761350 0.455061 17 6 0 -3.421668 -0.240918 -1.802848 18 6 0 2.667389 -0.934196 1.067754 19 6 0 -5.270297 -0.964652 0.156713 20 6 0 -4.753959 -0.436095 -2.156014 21 6 0 -3.301312 2.439536 1.411877 22 6 0 2.413723 -1.176078 2.390422 23 6 0 -5.653393 -0.794651 -1.165145 24 6 0 3.971986 -0.574269 0.481014 25 6 0 -2.989359 3.607822 -0.294024 26 6 0 5.156424 -0.667251 1.223930 27 6 0 4.031434 -0.129834 -0.846037 28 6 0 6.373249 -0.316030 0.661493 29 6 0 5.243942 0.222384 -1.419619 30 6 0 6.418284 0.131076 -0.664571 31 6 0 7.678697 0.494349 -1.253979 32 1 0 -1.521206 -1.971825 1.054329 33 1 0 -0.339173 1.142104 1.125775 34 1 0 -1.713583 0.407235 1.991239 35 1 0 -0.121856 -2.073045 -1.666972 36 1 0 -1.771685 -2.650004 -1.342650 37 1 0 -0.383998 -3.456978 -0.587190 38 1 0 -1.023634 1.239197 -1.344029 39 1 0 -2.696379 0.033100 -2.559926 40 1 0 -5.980227 -1.242289 0.925527 41 1 0 -5.096659 -0.315149 -3.176425 42 1 0 -3.668873 1.986841 2.322325 43 1 0 3.092671 -1.145424 3.229616 44 1 0 -3.111352 4.364559 -1.055520 45 1 0 5.134123 -1.028039 2.246478 46 1 0 3.113992 -0.062522 -1.418683 47 1 0 7.287979 -0.391133 1.238492 48 1 0 5.287289 0.568568 -2.446159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441989 0.000000 3 F 8.737535 4.679105 0.000000 4 O 4.533286 4.239683 6.295225 0.000000 5 N 4.974412 3.361742 6.046364 2.987782 0.000000 6 N 2.561299 5.339685 8.681912 3.078771 4.873351 7 N 5.886139 4.486414 6.302723 2.864857 1.348984 8 N 7.043145 4.501904 5.882090 4.817987 2.186549 9 N 9.345892 12.843882 15.736226 9.503448 11.244794 10 C 3.802858 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116819 6.350597 2.386870 3.818164 12 C 3.569215 2.875141 6.370052 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827083 14 C 3.953725 4.144671 6.366096 2.813228 5.007730 15 C 1.744948 4.161212 7.819480 2.982482 4.307440 16 C 5.222672 1.351728 3.585183 3.725764 3.281103 17 C 6.218362 3.612100 3.610718 2.754329 3.635562 18 C 2.535283 6.257998 9.941581 4.324648 5.692276 19 C 6.533466 2.337207 2.342529 4.862465 4.316933 20 C 7.371671 4.107542 2.352072 4.143966 4.595020 21 C 5.818013 3.383967 5.776561 4.225499 1.341662 22 C 1.715563 6.008388 10.127326 5.048614 5.829411 23 C 7.477905 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638860 11.095957 5.128577 6.695219 25 C 7.008536 4.995647 6.174796 4.080498 2.086557 26 C 4.699586 8.729571 12.400800 6.498534 7.838413 27 C 4.972453 8.053801 11.023861 4.849845 6.784491 28 C 6.074763 10.004210 13.502426 7.427760 8.881960 29 C 6.290037 9.418455 12.244382 6.031731 7.964111 30 C 6.756563 10.312369 13.430528 7.226251 8.936840 31 C 8.190394 11.711190 14.695770 8.465020 10.198208 32 H 2.790078 2.390686 6.065813 3.303991 4.042682 33 H 3.268003 3.868235 7.411024 2.535627 2.078919 34 H 3.213934 2.281990 6.430302 3.349802 2.061125 35 H 4.399197 4.973728 6.907315 2.506101 5.190311 36 H 4.819698 3.961457 5.432237 3.116238 5.134224 37 H 3.893077 4.681902 7.064363 3.834957 5.915762 38 H 5.159826 4.537316 6.322833 0.973340 2.547313 39 H 6.417862 4.489265 4.494917 2.347515 3.911832 40 H 6.950539 2.580396 2.608045 5.832206 4.985480 41 H 8.324257 5.190448 2.589954 4.773589 5.426281 42 H 5.674306 2.965060 5.834174 4.872598 2.128720 43 H 2.451872 6.814841 11.087147 6.080705 6.626958 44 H 7.964946 5.994890 6.593039 4.683892 3.127289 45 H 4.425598 8.703502 12.638369 6.989391 8.069691 46 H 4.903154 7.429015 10.097028 3.920005 6.111309 47 H 6.776310 10.866602 14.499142 8.468263 9.795768 48 H 7.116033 9.895855 12.363550 6.198606 8.278571 6 7 8 9 10 6 N 0.000000 7 N 5.223197 0.000000 8 N 7.046910 2.253966 0.000000 9 N 7.614296 10.952154 13.042194 0.000000 10 C 3.211701 2.970006 4.411947 10.371276 0.000000 11 C 2.487818 4.469240 5.834314 10.045477 1.555651 12 C 3.587099 2.427380 3.601533 10.452219 1.547717 13 C 4.647113 3.294482 4.151148 11.795433 1.531810 14 C 2.991783 5.402360 6.896322 10.060890 2.546498 15 C 1.296017 4.945618 6.474975 8.868799 2.534197 16 C 5.513730 4.081578 4.241386 12.908613 2.561756 17 C 5.450169 3.621607 4.528132 12.159089 2.551089 18 C 1.380554 6.096108 7.849025 6.862728 4.403855 19 C 6.839336 4.972223 4.701329 14.199093 3.854723 20 C 6.787398 4.590333 4.962845 13.509897 3.842218 21 C 6.097990 2.198853 1.322498 12.508906 3.526204 22 C 2.315602 6.491691 7.944666 7.762486 4.759481 23 C 7.360848 5.159121 5.023262 14.444962 4.320940 24 C 2.460231 6.870928 8.786163 5.387843 5.524895 25 C 6.530370 1.322039 1.355434 12.104074 4.072656 26 C 3.739473 8.069582 9.897425 4.831486 6.813928 27 C 2.841036 6.692233 8.788944 4.832756 5.585323 28 C 4.877479 8.960645 10.877231 3.508940 7.919100 29 C 4.225324 7.738592 9.875857 3.509230 6.886063 30 C 5.070407 8.811826 10.866597 2.596025 7.949308 31 C 6.474458 9.970723 12.051196 1.157967 9.279304 32 H 3.328554 4.934363 5.913747 10.940665 2.140959 33 H 3.029881 2.720546 4.205140 9.479726 2.159223 34 H 3.991312 3.302339 3.914611 11.058540 2.200556 35 H 2.749361 5.335499 7.093327 9.268038 2.809229 36 H 4.031441 5.490568 6.787820 11.022013 2.768250 37 H 3.215807 6.408755 7.849092 10.085483 3.494241 38 H 3.796406 2.055596 4.153769 9.735424 1.936663 39 H 5.212447 3.579653 4.910941 11.445210 2.724057 40 H 7.582247 5.775322 5.182110 15.049405 4.715371 41 H 7.523898 5.205749 5.608587 13.909866 4.717778 42 H 6.396902 3.226252 2.154751 13.064508 3.916334 43 H 3.358378 7.322040 8.671725 7.725773 5.769959 44 H 7.264264 2.101882 2.150719 12.353595 4.910881 45 H 4.092172 8.462232 10.132021 5.635999 7.099719 46 H 2.467987 5.925859 8.084895 5.652460 4.800908 47 H 5.842492 9.918278 11.772634 3.488052 8.900756 48 H 4.860680 7.885769 10.086208 3.488010 7.219981 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901754 3.061496 0.000000 15 C 1.507429 2.887589 3.860967 2.489523 0.000000 16 C 3.167950 3.064734 1.393537 3.845146 4.493053 17 C 3.547191 3.661645 1.395470 3.582555 4.888083 18 C 3.670710 4.420292 5.879352 4.269428 2.216284 19 C 4.441568 4.372760 2.449539 4.858521 5.828228 20 C 4.721716 4.817102 2.436700 4.643161 6.143973 21 C 4.797857 2.528163 3.431164 6.003477 5.391937 22 C 3.914167 4.502734 6.160760 4.777121 2.434822 23 C 5.056457 5.074944 2.789130 5.164633 6.511820 24 C 4.939293 5.566456 7.018197 5.311200 3.584967 25 C 5.598213 3.473441 4.010620 6.515598 6.179345 26 C 6.158896 6.712872 8.315872 6.568176 4.720257 27 C 5.223221 5.816063 7.022140 5.362498 4.126419 28 C 7.353573 7.851349 9.420730 7.641916 5.971162 29 C 6.586491 7.097327 8.296135 6.629262 5.512086 30 C 7.536131 8.018018 9.411323 7.667409 6.300802 31 C 8.920028 9.355679 10.719810 8.979347 7.721008 32 H 1.095088 2.808357 2.641727 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187516 2.640846 34 H 2.721353 1.089914 2.897966 4.203898 3.029662 35 H 2.159930 4.169744 3.512978 1.090458 2.735951 36 H 2.170102 4.239929 2.692726 1.092365 3.443323 37 H 2.162385 4.697359 4.010992 1.092027 2.722885 38 H 3.227089 2.448621 2.687786 3.764315 3.749640 39 H 3.732499 3.917616 2.133169 3.573568 4.907365 40 H 5.160213 5.044356 3.426038 5.651314 6.478713 41 H 5.602441 5.736753 3.423540 5.338566 6.998339 42 H 4.941589 2.861129 3.751531 6.230589 5.525927 43 H 4.949066 5.360515 7.157282 5.826011 3.494440 44 H 6.457825 4.456508 4.797957 7.242708 7.037475 45 H 6.334236 6.884664 8.582887 6.862507 4.839434 46 H 4.577708 5.205611 6.170096 4.620133 3.725573 47 H 8.291235 8.760275 10.408966 8.610959 6.866597 48 H 7.057951 7.533694 8.547098 6.969682 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632381 6.767393 0.000000 19 C 1.383851 2.789462 7.989855 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400284 4.187336 6.864830 4.128054 4.807211 22 C 6.649503 7.246366 1.368322 8.004893 8.520171 23 C 2.362461 2.386186 8.616306 1.386713 1.385411 24 C 7.908611 7.745533 1.475054 9.256207 9.116750 25 C 4.532532 4.156471 7.381271 5.129655 4.788955 26 C 9.123735 9.106416 2.508176 10.485414 10.473449 27 C 8.096029 7.515089 2.483990 9.392796 8.887798 28 C 10.319299 10.100447 3.778965 11.672518 11.479003 29 C 9.419318 8.686444 3.763419 10.697808 10.046586 30 C 10.451193 9.912553 4.266727 11.768519 11.285614 31 C 11.805122 11.138222 5.704769 13.107066 12.500013 32 H 2.765453 3.843339 4.315227 3.984444 4.807854 33 H 4.122916 4.471170 3.654286 5.449173 5.722865 34 H 2.942333 4.211027 4.673883 4.230576 5.211026 35 H 4.556185 3.776759 4.068856 5.573222 4.937119 36 H 3.387622 2.955997 5.334737 4.162786 3.802224 37 H 4.577973 4.587844 4.291181 5.535431 5.539269 38 H 3.963747 2.855140 4.915688 5.014311 4.169082 39 H 3.354686 1.083650 6.547192 3.873072 2.148703 40 H 2.153642 3.872079 8.654272 1.082662 3.413147 41 H 3.838971 2.167445 8.869989 3.400266 1.083194 42 H 3.333125 4.694793 7.089050 3.995716 5.206107 43 H 7.564718 8.281331 2.213398 8.911489 9.543466 44 H 5.406862 4.676025 8.122742 5.876312 5.191870 45 H 9.247586 9.498324 2.735502 10.612402 10.840041 46 H 7.326573 6.549371 2.672384 8.578578 7.911249 47 H 11.255750 11.134130 4.655525 12.617822 12.511313 48 H 9.758317 8.770123 4.633547 10.981272 10.095553 21 22 23 24 25 21 C 0.000000 22 C 6.833143 0.000000 23 C 4.757446 8.824166 0.000000 24 C 7.927824 2.536966 9.767617 0.000000 25 C 2.091005 7.699691 5.218976 8.157873 0.000000 26 C 9.012256 3.023577 11.071408 1.401236 9.323852 27 C 8.091292 3.766467 9.712862 1.400757 7.972850 28 C 10.087287 4.405306 12.173981 2.421843 10.196473 29 C 9.271165 4.947954 10.947650 2.421763 8.973038 30 C 10.203488 5.203666 12.117464 2.791818 10.036375 31 C 11.465215 6.617547 13.394553 4.229876 11.154490 32 H 4.770401 4.231078 4.835988 5.697106 5.925031 33 H 3.246452 3.814674 6.102481 4.684842 3.888326 34 H 2.643254 4.438568 5.189354 5.964045 4.134463 35 H 6.320731 4.867869 5.699476 4.860012 6.509978 36 H 5.985866 5.798786 4.305985 6.373710 6.460862 37 H 6.875746 4.679308 5.931994 5.331573 7.535600 38 H 3.771426 5.620952 5.059961 5.619223 3.252226 39 H 4.683172 7.216730 3.372613 7.354135 4.242498 40 H 4.579187 8.521074 2.162894 9.984508 5.827193 41 H 5.644827 9.388121 2.141289 9.781837 5.304588 42 H 1.081180 6.856141 4.882363 8.266344 3.151920 43 H 7.552426 1.079887 9.794417 2.941806 8.485309 44 H 3.135258 8.549832 5.752516 8.770783 1.080467 45 H 9.158450 2.728225 11.316543 2.161789 9.692075 46 H 7.445031 4.029846 8.801553 2.146366 7.210213 47 H 10.962474 5.069659 13.168880 3.406335 11.133908 48 H 9.599429 5.890135 11.099455 3.406530 9.075884 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151108 8.075791 7.530086 8.391204 33 H 5.786622 4.960653 6.884645 6.204522 7.063338 34 H 6.995733 6.429914 8.227284 7.750824 8.559022 35 H 6.180114 4.658306 7.120059 5.841401 6.973979 36 H 7.649662 6.346185 8.706547 7.581263 8.675816 37 H 6.462121 5.534702 7.555471 6.775275 7.690979 38 H 6.958598 5.260794 7.820149 6.349971 7.554584 39 H 8.744974 6.944597 9.631073 8.024015 9.310158 40 H 11.155479 10.227871 12.390967 11.559712 12.575278 41 H 11.163011 9.422692 12.094974 10.502539 11.794169 42 H 9.280978 8.591482 10.435795 9.826176 10.682516 43 H 2.917276 4.303910 4.247981 5.302288 5.277674 44 H 9.943396 8.441732 10.715116 9.332798 10.434998 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388627 3.331496 0.000000 34 H 9.937503 2.564125 1.782712 0.000000 35 H 8.222573 3.061683 4.264252 4.697647 0.000000 36 H 9.960148 2.503632 4.746082 4.523815 1.777639 37 H 9.003591 2.488676 4.907935 4.832002 1.774801 38 H 8.734614 4.038609 2.564732 3.506024 3.447962 39 H 10.467113 4.296928 4.513391 4.671077 3.444035 40 H 13.940315 4.520142 6.127554 4.696906 6.460009 41 H 12.944528 5.781671 6.577703 6.218664 5.487924 42 H 11.991032 4.678817 3.637611 2.535337 6.706601 43 H 6.619903 5.167463 4.629955 5.200424 5.930450 44 H 11.464863 6.865114 4.777786 5.186223 7.124163 45 H 4.587562 6.826811 5.993536 7.001160 6.635694 46 H 4.601497 5.589838 4.455305 5.929057 3.817664 47 H 2.673790 8.951773 7.780550 9.068193 8.134875 48 H 2.673132 8.066141 6.689151 8.290280 6.069935 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960488 4.799583 0.000000 39 H 3.088019 4.628114 2.393981 0.000000 40 H 4.983785 6.205719 5.989697 4.955669 0.000000 41 H 4.457547 6.227712 4.728974 2.502537 4.297242 42 H 6.207391 6.992200 4.582403 5.347824 4.209594 43 H 6.843342 5.656723 6.599137 8.271687 9.361394 44 H 7.147114 8.296640 3.769574 4.604017 6.602403 45 H 7.950018 6.661762 7.479978 9.249015 11.194623 46 H 5.529076 4.944658 4.338202 5.922160 9.465304 47 H 9.687223 8.461190 8.854959 10.690900 13.299162 48 H 7.836201 7.198909 6.441443 8.002413 11.899765 41 42 43 44 45 41 H 0.000000 42 H 6.129762 0.000000 43 H 10.430332 7.506846 0.000000 44 H 5.508116 4.168238 9.338747 0.000000 45 H 11.601077 9.305267 2.268891 10.390917 0.000000 46 H 8.400492 8.012633 4.772820 7.647603 4.294946 47 H 13.148251 11.264194 4.704693 11.662983 2.461865 48 H 10.447039 10.245135 6.322068 9.320976 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893954 0.0617850 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9881697121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000001 0.000002 0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1446 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3198 623. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000545 -0.000003196 -0.000002125 2 9 0.000000393 -0.000002417 -0.000000333 3 9 -0.000000258 0.000001230 0.000000204 4 8 -0.000000201 0.000001462 0.000000573 5 7 0.000000037 -0.000001085 0.000003107 6 7 0.000000134 -0.000000243 -0.000001376 7 7 -0.000000214 0.000000213 0.000003969 8 7 -0.000000261 -0.000001333 0.000004990 9 7 -0.000000463 0.000002673 -0.000000565 10 6 -0.000000064 -0.000000051 0.000000291 11 6 0.000000234 -0.000000419 -0.000001635 12 6 0.000000101 -0.000001355 0.000001445 13 6 -0.000000165 0.000000310 0.000000072 14 6 -0.000000004 0.000000983 -0.000002775 15 6 0.000000163 -0.000001079 -0.000001481 16 6 0.000000184 -0.000000929 -0.000000094 17 6 -0.000000252 0.000001962 0.000000566 18 6 0.000000379 -0.000001203 -0.000001522 19 6 0.000000114 -0.000000627 -0.000000072 20 6 -0.000000457 0.000002240 0.000000434 21 6 0.000000277 -0.000002071 0.000003586 22 6 0.000000557 -0.000002614 -0.000001772 23 6 -0.000000097 0.000001007 0.000000282 24 6 0.000000173 -0.000000299 -0.000001326 25 6 -0.000000351 0.000000211 0.000005122 26 6 0.000000307 -0.000001091 -0.000001749 27 6 -0.000000142 0.000001398 -0.000000872 28 6 0.000000030 -0.000000431 -0.000001397 29 6 -0.000000399 0.000002099 -0.000000585 30 6 -0.000000168 0.000001263 -0.000000976 31 6 -0.000000127 0.000002203 -0.000000836 32 1 0.000000360 -0.000001411 -0.000002005 33 1 0.000000068 -0.000001418 0.000001553 34 1 0.000000373 -0.000002576 0.000000923 35 1 -0.000000165 0.000002008 -0.000002405 36 1 -0.000000062 0.000001483 -0.000002797 37 1 0.000000139 0.000000654 -0.000004066 38 1 -0.000000373 0.000001545 0.000001813 39 1 -0.000000503 0.000002937 0.000000672 40 1 0.000000285 -0.000001635 -0.000000250 41 1 -0.000000592 0.000003483 0.000000675 42 1 0.000000243 -0.000003122 0.000003219 43 1 0.000000745 -0.000003726 -0.000001897 44 1 -0.000000566 0.000001061 0.000006048 45 1 0.000000507 -0.000002430 -0.000002092 46 1 -0.000000242 0.000001966 -0.000000563 47 1 0.000000296 -0.000001016 -0.000001735 48 1 -0.000000517 0.000003384 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001655 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 0.000000073 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 75 138 DE= 5.00D-11 DEPred=-5.36D-11 R=-9.34D-01 Trust test=-9.34D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00174 0.00277 0.00400 0.00505 0.00605 Eigenvalues --- 0.00693 0.00956 0.01350 0.01519 0.01537 Eigenvalues --- 0.01640 0.01842 0.01955 0.02088 0.02110 Eigenvalues --- 0.02149 0.02154 0.02186 0.02188 0.02201 Eigenvalues --- 0.02204 0.02211 0.02215 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02320 0.02501 Eigenvalues --- 0.02526 0.02747 0.02805 0.03063 0.04129 Eigenvalues --- 0.04910 0.05218 0.05343 0.05640 0.05717 Eigenvalues --- 0.05749 0.05867 0.06937 0.07122 0.07343 Eigenvalues --- 0.07873 0.08505 0.08766 0.09271 0.12394 Eigenvalues --- 0.14586 0.14902 0.15455 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16027 0.16059 0.16097 0.16356 0.17278 Eigenvalues --- 0.17635 0.19541 0.20804 0.21165 0.22042 Eigenvalues --- 0.22506 0.22752 0.23308 0.23928 0.24116 Eigenvalues --- 0.24299 0.24603 0.24926 0.24985 0.25230 Eigenvalues --- 0.25320 0.25872 0.25994 0.27157 0.28017 Eigenvalues --- 0.28478 0.29211 0.29761 0.31168 0.31744 Eigenvalues --- 0.32703 0.33944 0.34186 0.34308 0.34573 Eigenvalues --- 0.34579 0.34684 0.34797 0.35176 0.35309 Eigenvalues --- 0.35473 0.35537 0.35548 0.35594 0.35663 Eigenvalues --- 0.35724 0.35771 0.36003 0.36111 0.36532 Eigenvalues --- 0.37042 0.40479 0.41025 0.42337 0.42601 Eigenvalues --- 0.43110 0.43546 0.44568 0.45942 0.46405 Eigenvalues --- 0.46844 0.47080 0.47366 0.47567 0.47677 Eigenvalues --- 0.48093 0.49887 0.50064 0.50406 0.52677 Eigenvalues --- 0.52923 0.53304 0.55074 0.56575 0.60852 Eigenvalues --- 0.63987 0.67263 1.30315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.13630142D-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: 0.57299 0.42701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000022 0.000004 NO Predicted change in Energy=-2.576109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.554430 2.612611 2 9 0 -3.554100 -0.918747 1.742608 3 9 0 -6.940552 -0.985261 -1.485633 4 8 0 -0.784115 0.303299 -1.225337 5 7 0 -2.199454 2.004264 0.782240 6 7 0 1.568147 -1.038746 0.239114 7 7 0 -1.991277 2.741558 -0.328083 8 7 0 -3.824332 3.467293 0.764428 9 7 0 8.693688 0.786829 -1.728483 10 6 0 -1.506138 -0.181093 -0.119029 11 6 0 -0.868133 -1.540070 0.288624 12 6 0 -1.384150 0.833173 1.043645 13 6 0 -2.976525 -0.398001 -0.489641 14 6 0 -0.782427 -2.491882 -0.907157 15 6 0 0.497500 -1.352366 0.898672 16 6 0 -3.934369 -0.761362 0.455054 17 6 0 -3.421661 -0.240909 -1.802848 18 6 0 2.667395 -0.934181 1.067756 19 6 0 -5.270293 -0.964673 0.156699 20 6 0 -4.753948 -0.436094 -2.156022 21 6 0 -3.301347 2.439526 1.411872 22 6 0 2.413729 -1.176048 2.390427 23 6 0 -5.653385 -0.794665 -1.165161 24 6 0 3.971993 -0.574266 0.481012 25 6 0 -2.989381 3.607823 -0.294018 26 6 0 5.156434 -0.667270 1.223920 27 6 0 4.031439 -0.129824 -0.846036 28 6 0 6.373261 -0.316062 0.661478 29 6 0 5.243948 0.222382 -1.419624 30 6 0 6.418294 0.131053 -0.664583 31 6 0 7.678709 0.494312 -1.253996 32 1 0 -1.521199 -1.971814 1.054340 33 1 0 -0.339192 1.142120 1.125797 34 1 0 -1.713604 0.407240 1.991249 35 1 0 -0.121854 -2.073028 -1.666963 36 1 0 -1.771678 -2.649998 -1.342636 37 1 0 -0.383983 -3.456962 -0.587181 38 1 0 -1.023635 1.239214 -1.344011 39 1 0 -2.696370 0.033120 -2.559920 40 1 0 -5.980226 -1.242321 0.925507 41 1 0 -5.096644 -0.315143 -3.176433 42 1 0 -3.668917 1.986824 2.322313 43 1 0 3.092678 -1.145386 3.229620 44 1 0 -3.111371 4.364562 -1.055513 45 1 0 5.134134 -1.028067 2.246465 46 1 0 3.113994 -0.062495 -1.418677 47 1 0 7.287993 -0.391182 1.238471 48 1 0 5.287294 0.568572 -2.446162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441996 0.000000 3 F 8.737542 4.679105 0.000000 4 O 4.533275 4.239683 6.295226 0.000000 5 N 4.974407 3.361750 6.046364 2.987781 0.000000 6 N 2.561299 5.339692 8.681911 3.078772 4.873368 7 N 5.886127 4.486425 6.302731 2.864858 1.348984 8 N 7.043144 4.501911 5.882078 4.817981 2.186549 9 N 9.345892 12.843900 15.736224 9.503457 11.244840 10 C 3.802854 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350597 2.386870 3.818164 12 C 3.569209 2.875145 6.370052 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827083 14 C 3.953729 4.144658 6.366086 2.813232 5.007730 15 C 1.744948 4.161216 7.819482 2.982478 4.307445 16 C 5.222677 1.351728 3.585183 3.725765 3.281108 17 C 6.218363 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258008 9.941583 4.324645 5.692293 19 C 6.533472 2.337207 2.342529 4.862466 4.316937 20 C 7.371675 4.107542 2.352072 4.143966 4.595016 21 C 5.818013 3.383972 5.776549 4.225493 1.341662 22 C 1.715563 6.008399 10.127331 5.048606 5.829418 23 C 7.477911 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638873 11.095957 5.128578 6.695246 25 C 7.008528 4.995657 6.174797 4.080494 2.086557 26 C 4.699586 8.729587 12.400802 6.498537 7.838448 27 C 4.972453 8.053812 11.023858 4.849848 6.784515 28 C 6.074762 10.004227 13.502427 7.427766 8.882001 29 C 6.290037 9.418468 12.244379 6.031736 7.964141 30 C 6.756562 10.312385 13.430527 7.226258 8.936878 31 C 8.190393 11.711207 14.695768 8.465027 10.198251 32 H 2.790080 2.390680 6.065818 3.303992 4.042681 33 H 3.267989 3.868237 7.411024 2.535628 2.078918 34 H 3.213936 2.281992 6.430300 3.349802 2.061125 35 H 4.399202 4.973716 6.907298 2.506103 5.190311 36 H 4.819701 3.961438 5.432224 3.116248 5.134223 37 H 3.893084 4.681890 7.064356 3.834959 5.915762 38 H 5.159813 4.537319 6.322836 0.973340 2.547312 39 H 6.417861 4.489265 4.494917 2.347515 3.911824 40 H 6.950547 2.580395 2.608046 5.832207 4.985486 41 H 8.324260 5.190448 2.589954 4.773590 5.426275 42 H 5.674313 2.965060 5.834153 4.872592 2.128720 43 H 2.451873 6.814854 11.087154 6.080695 6.626963 44 H 7.964936 5.994901 6.593044 4.683889 3.127289 45 H 4.425598 8.703518 12.638372 6.989393 8.069728 46 H 4.903154 7.429022 10.097024 3.920005 6.111323 47 H 6.776310 10.866621 14.499144 8.468269 9.795813 48 H 7.116033 9.895866 12.363545 6.198612 8.278599 6 7 8 9 10 6 N 0.000000 7 N 5.223209 0.000000 8 N 7.046926 2.253966 0.000000 9 N 7.614295 10.952194 13.042251 0.000000 10 C 3.211707 2.970008 4.411943 10.371290 0.000000 11 C 2.487818 4.469242 5.834311 10.045476 1.555651 12 C 3.587117 2.427380 3.601532 10.452256 1.547717 13 C 4.647116 3.294487 4.151140 11.795441 1.531810 14 C 2.991778 5.402364 6.896314 10.060877 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534197 16 C 5.513733 4.081588 4.241385 12.908623 2.561756 17 C 5.450168 3.621607 4.528114 12.159089 2.551089 18 C 1.380554 6.096118 7.849045 6.862728 4.403860 19 C 6.839338 4.972234 4.701325 14.199100 3.854723 20 C 6.787396 4.590336 4.962826 13.509894 3.842218 21 C 6.098009 2.198852 1.322498 12.508961 3.526199 22 C 2.315602 6.491688 7.944677 7.762486 4.759481 23 C 7.360848 5.159128 5.023249 14.444962 4.320940 24 C 2.460231 6.870947 8.786194 5.387842 5.524903 25 C 6.530383 1.322040 1.355434 12.104123 4.072655 26 C 3.739471 8.069610 9.897470 4.831486 6.813938 27 C 2.841038 6.692250 8.788969 4.832756 5.585331 28 C 4.877477 8.960679 10.877282 3.508941 7.919112 29 C 4.225325 7.738617 9.875892 3.509230 6.886073 30 C 5.070406 8.811858 10.866644 2.596025 7.949319 31 C 6.474458 9.970760 12.051249 1.157967 9.279317 32 H 3.328553 4.934364 5.913743 10.940664 2.140959 33 H 3.029905 2.720544 4.205142 9.479771 2.159223 34 H 3.991333 3.302339 3.914612 11.058581 2.200556 35 H 2.749358 5.335501 7.093318 9.268028 2.809228 36 H 4.031438 5.490574 6.787809 11.022002 2.768252 37 H 3.215796 6.408758 7.849086 10.085457 3.494241 38 H 3.796409 2.055596 4.153764 9.735442 1.936663 39 H 5.212445 3.579648 4.910919 11.445207 2.724058 40 H 7.582249 5.775334 5.182112 15.049413 4.715371 41 H 7.523895 5.205749 5.608564 13.909858 4.717778 42 H 6.396923 3.226252 2.154750 13.064568 3.916328 43 H 3.358377 7.322035 8.671737 7.725772 5.769958 44 H 7.264275 2.101882 2.150719 12.353642 4.910881 45 H 4.092168 8.462261 10.132068 5.635999 7.099728 46 H 2.467991 5.925867 8.084907 5.652460 4.800914 47 H 5.842490 9.918316 11.772693 3.488052 8.900768 48 H 4.860683 7.885792 10.086238 3.488010 7.219991 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061491 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167947 3.064735 1.393537 3.845135 4.493055 17 C 3.547194 3.661643 1.395470 3.582554 4.888084 18 C 3.670710 4.420310 5.879355 4.269424 2.216284 19 C 4.441565 4.372761 2.449539 4.858509 5.828230 20 C 4.721718 4.817100 2.436700 4.643157 6.143973 21 C 4.797854 2.528162 3.431155 6.003469 5.391944 22 C 3.914168 4.502741 6.160763 4.777122 2.434822 23 C 5.056457 5.074943 2.789130 5.164624 6.511821 24 C 4.939293 5.566481 7.018201 5.311193 3.584967 25 C 5.598212 3.473441 4.010619 6.515596 6.179347 26 C 6.158893 6.712903 8.315878 6.568163 4.720256 27 C 5.223223 5.816087 7.022144 5.362495 4.126420 28 C 7.353571 7.851383 9.420737 7.641902 5.971160 29 C 6.586493 7.097355 8.296140 6.629257 5.512087 30 C 7.536131 8.018051 9.411330 7.667398 6.300801 31 C 8.920027 9.355714 10.719817 8.979335 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187520 2.640852 34 H 2.721354 1.089914 2.897964 4.203898 3.029673 35 H 2.159930 4.169748 3.512969 1.090458 2.735952 36 H 2.170102 4.239929 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722883 38 H 3.227089 2.448621 2.687788 3.764319 3.749635 39 H 3.732504 3.917612 2.133169 3.573575 4.907365 40 H 5.160210 5.044358 3.426037 5.651299 6.478715 41 H 5.602444 5.736751 3.423540 5.338565 6.998340 42 H 4.941585 2.861129 3.751517 6.230578 5.525936 43 H 4.949066 5.360520 7.157285 5.826012 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037475 45 H 6.334232 6.884695 8.582893 6.862491 4.839431 46 H 4.577712 5.205627 6.170098 4.620137 3.725576 47 H 8.291232 8.760312 10.408974 8.610942 6.866595 48 H 7.057954 7.533720 8.547102 6.969679 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767393 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400280 4.187319 6.864853 4.128048 4.807194 22 C 6.649510 7.246366 1.368322 8.004900 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745532 1.475054 9.256212 9.116748 25 C 4.532538 4.156462 7.381284 5.129662 4.788948 26 C 9.123745 9.106417 2.508175 10.485421 10.473449 27 C 8.096035 7.515087 2.483990 9.392799 8.887795 28 C 10.319309 10.100448 3.778964 11.672525 11.479002 29 C 9.419325 8.686443 3.763419 10.697811 10.046582 30 C 10.451202 9.912553 4.266727 11.768525 11.285612 31 C 11.805132 11.138222 5.704769 13.107073 12.500011 32 H 2.765453 3.843347 4.315227 3.984445 4.807861 33 H 4.122917 4.471169 3.654307 5.449173 5.722864 34 H 2.942333 4.211025 4.673907 4.230574 5.211023 35 H 4.556171 3.776751 4.068854 5.573205 4.937107 36 H 3.387605 2.956001 5.334734 4.162767 3.802223 37 H 4.577964 4.587846 4.291171 5.535422 5.539269 38 H 3.963750 2.855140 4.915687 5.014315 4.169083 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869987 3.400266 1.083194 42 H 3.333114 4.694772 7.089079 3.995701 5.206084 43 H 7.564727 8.281330 2.213398 8.911498 9.543468 44 H 5.406870 4.676019 8.122752 5.876321 5.191866 45 H 9.247596 9.498325 2.735502 10.612410 10.840041 46 H 7.326576 6.549367 2.672384 8.578579 7.911244 47 H 11.255762 11.134132 4.655525 12.617831 12.511313 48 H 9.758323 8.770121 4.633547 10.981274 10.095548 21 22 23 24 25 21 C 0.000000 22 C 6.833158 0.000000 23 C 4.757434 8.824171 0.000000 24 C 7.927858 2.536965 9.767618 0.000000 25 C 2.091005 7.699693 5.218976 8.157897 0.000000 26 C 9.012301 3.023578 11.071410 1.401236 9.323887 27 C 8.091320 3.766466 9.712861 1.400757 7.972869 28 C 10.087338 4.405307 12.173983 2.421843 10.196515 29 C 9.271201 4.947952 10.947648 2.421763 8.973066 30 C 10.203535 5.203665 12.117465 2.791818 10.036413 31 C 11.465267 6.617547 13.394554 4.229876 11.154535 32 H 4.770396 4.231079 4.835993 5.697105 5.925031 33 H 3.246454 3.814678 6.102481 4.684874 3.888326 34 H 2.643254 4.438584 5.189352 5.964075 4.134463 35 H 6.320724 4.867872 5.699460 4.860008 6.509974 36 H 5.985854 5.798786 4.305973 6.373705 6.460861 37 H 6.875740 4.679307 5.931988 5.331557 7.535598 38 H 3.771420 5.620943 5.059964 5.619228 3.252222 39 H 4.683153 7.216726 3.372613 7.354132 4.242484 40 H 4.579185 8.521084 2.162894 9.984515 5.827203 41 H 5.644807 9.388120 2.141289 9.781832 5.304577 42 H 1.081180 6.856164 4.882342 8.266382 3.151920 43 H 7.552441 1.079887 9.794423 2.941805 8.485310 44 H 3.135258 8.549830 5.752519 8.770803 1.080467 45 H 9.158498 2.728227 11.316547 2.161789 9.692112 46 H 7.445047 4.029844 8.801550 2.146367 7.210221 47 H 10.962531 5.069660 13.168884 3.406335 11.133956 48 H 9.599461 5.890133 11.099452 3.406530 9.075909 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151109 8.075788 7.530087 8.391203 33 H 5.786659 4.960684 6.884686 6.204558 7.063379 34 H 6.995769 6.429941 8.227323 7.750855 8.559058 35 H 6.180105 4.658305 7.120048 5.841397 6.973971 36 H 7.649651 6.346184 8.706535 7.581260 8.675807 37 H 6.462096 5.534692 7.555445 6.775260 7.690957 38 H 6.958607 5.260800 7.820163 6.349982 7.554598 39 H 8.744971 6.944592 9.631071 8.024011 9.310155 40 H 11.155489 10.227876 12.390976 11.559718 12.575286 41 H 11.163007 9.422685 12.094969 10.502531 11.794163 42 H 9.281029 8.591514 10.435851 9.826215 10.682567 43 H 2.917279 4.303907 4.247982 5.302285 5.277673 44 H 9.943428 8.441749 10.715155 9.332823 10.435034 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388671 3.331491 0.000000 34 H 9.937542 2.564121 1.782712 0.000000 35 H 8.222564 3.061683 4.264261 4.697650 0.000000 36 H 9.960138 2.503631 4.746086 4.523810 1.777639 37 H 9.003566 2.488677 4.907938 4.832003 1.774801 38 H 8.734631 4.038609 2.564731 3.506023 3.447964 39 H 10.467110 4.296937 4.513389 4.671074 3.444033 40 H 13.940323 4.520142 6.127555 4.696905 6.459991 41 H 12.944521 5.781680 6.577702 6.218661 5.487913 42 H 11.991088 4.678810 3.637615 2.535338 6.706592 43 H 6.619902 5.167464 4.629955 5.200439 5.930453 44 H 11.464905 6.865114 4.777785 5.186223 7.124159 45 H 4.587563 6.826805 5.993572 7.001197 6.635682 46 H 4.601497 5.589842 4.455327 5.929077 3.817670 47 H 2.673790 8.951768 7.780595 9.068235 8.134862 48 H 2.673132 8.066143 6.689185 8.290309 6.069933 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960497 4.799586 0.000000 39 H 3.088034 4.628122 2.393979 0.000000 40 H 4.983763 6.205706 5.989701 4.955669 0.000000 41 H 4.457551 6.227715 4.728974 2.502537 4.297242 42 H 6.207373 6.992192 4.582398 5.347804 4.209583 43 H 6.843343 5.656724 6.599126 8.271682 9.361406 44 H 7.147115 8.296639 3.769571 4.604004 6.602416 45 H 7.950003 6.661734 7.479987 9.249013 11.194634 46 H 5.529082 4.944658 4.338203 5.922154 9.465306 47 H 9.687208 8.461160 8.854974 10.690898 13.299173 48 H 7.836202 7.198898 6.441454 8.002409 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129737 0.000000 43 H 10.430332 7.506871 0.000000 44 H 5.508107 4.168238 9.338744 0.000000 45 H 11.601074 9.305322 2.268898 10.390951 0.000000 46 H 8.400484 8.012652 4.772816 7.647607 4.294946 47 H 13.148247 11.264257 4.704695 11.663029 2.461865 48 H 10.447030 10.245170 6.322064 9.320999 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875447006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000607 -0.000003181 -0.000001899 2 9 0.000000408 -0.000002423 -0.000000315 3 9 -0.000000181 0.000001277 0.000000253 4 8 -0.000000254 0.000001403 0.000000624 5 7 0.000000115 -0.000001159 0.000002932 6 7 0.000000165 -0.000000133 -0.000001438 7 7 -0.000000390 0.000000258 0.000003650 8 7 -0.000000034 -0.000001202 0.000005082 9 7 -0.000000449 0.000002772 -0.000000553 10 6 0.000000037 0.000000014 0.000000127 11 6 0.000000159 -0.000000454 -0.000001627 12 6 0.000000140 -0.000001469 0.000001397 13 6 -0.000000002 0.000000378 0.000000176 14 6 0.000000017 0.000001023 -0.000002792 15 6 0.000000331 -0.000001089 -0.000001644 16 6 0.000000085 -0.000000894 0.000000041 17 6 -0.000000395 0.000001907 0.000000373 18 6 0.000000196 -0.000001118 -0.000001577 19 6 0.000000065 -0.000000599 -0.000000076 20 6 -0.000000386 0.000002244 0.000000521 21 6 -0.000000103 -0.000001911 0.000003805 22 6 0.000000571 -0.000002788 -0.000001809 23 6 -0.000000159 0.000000991 0.000000137 24 6 0.000000157 -0.000000314 -0.000001320 25 6 -0.000000275 0.000000036 0.000005174 26 6 0.000000234 -0.000001117 -0.000001701 27 6 -0.000000197 0.000001280 -0.000000792 28 6 0.000000095 -0.000000389 -0.000001303 29 6 -0.000000427 0.000002107 -0.000000704 30 6 -0.000000240 0.000001256 -0.000000912 31 6 0.000000025 0.000002165 -0.000000899 32 1 0.000000327 -0.000001431 -0.000001988 33 1 0.000000148 -0.000001422 0.000001565 34 1 0.000000325 -0.000002604 0.000000987 35 1 -0.000000158 0.000002017 -0.000002401 36 1 -0.000000067 0.000001490 -0.000002791 37 1 0.000000144 0.000000674 -0.000004039 38 1 -0.000000379 0.000001543 0.000001838 39 1 -0.000000475 0.000002889 0.000000672 40 1 0.000000265 -0.000001597 -0.000000254 41 1 -0.000000572 0.000003464 0.000000720 42 1 0.000000304 -0.000003145 0.000003293 43 1 0.000000692 -0.000003748 -0.000001893 44 1 -0.000000537 0.000001007 0.000006062 45 1 0.000000510 -0.000002356 -0.000002143 46 1 -0.000000248 0.000001926 -0.000000567 47 1 0.000000298 -0.000000949 -0.000001750 48 1 -0.000000492 0.000003370 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001653 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 0.000000062 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 75 139 DE= -2.00D-11 DEPred=-2.58D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00277 0.00412 0.00499 0.00603 Eigenvalues --- 0.00692 0.00951 0.01348 0.01518 0.01537 Eigenvalues --- 0.01641 0.01842 0.01952 0.02086 0.02111 Eigenvalues --- 0.02148 0.02153 0.02185 0.02188 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02319 0.02500 Eigenvalues --- 0.02523 0.02750 0.02809 0.03081 0.04127 Eigenvalues --- 0.04916 0.05217 0.05346 0.05640 0.05717 Eigenvalues --- 0.05750 0.05870 0.06914 0.07119 0.07380 Eigenvalues --- 0.07858 0.08504 0.08750 0.09270 0.12406 Eigenvalues --- 0.14494 0.14879 0.15448 0.15953 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16026 0.16060 0.16096 0.16357 0.17258 Eigenvalues --- 0.17585 0.19496 0.20786 0.21147 0.22042 Eigenvalues --- 0.22498 0.22751 0.23301 0.23922 0.24108 Eigenvalues --- 0.24294 0.24599 0.24926 0.24988 0.25233 Eigenvalues --- 0.25328 0.25873 0.25996 0.27159 0.27993 Eigenvalues --- 0.28429 0.29217 0.29771 0.31170 0.31760 Eigenvalues --- 0.32688 0.33951 0.34184 0.34308 0.34572 Eigenvalues --- 0.34580 0.34688 0.34796 0.35163 0.35304 Eigenvalues --- 0.35473 0.35537 0.35547 0.35593 0.35663 Eigenvalues --- 0.35723 0.35771 0.36004 0.36110 0.36539 Eigenvalues --- 0.37037 0.40417 0.40963 0.42318 0.42581 Eigenvalues --- 0.43112 0.43540 0.44533 0.45940 0.46420 Eigenvalues --- 0.46844 0.47092 0.47370 0.47577 0.47681 Eigenvalues --- 0.48074 0.49886 0.50045 0.50407 0.52674 Eigenvalues --- 0.52922 0.53313 0.55076 0.56574 0.60824 Eigenvalues --- 0.63988 0.67267 1.30312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.02178294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07321353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87612 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92122 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13742 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 -0.00000 -0.00000 -2.89692 D6 -0.81805 -0.00000 0.00000 -0.00001 -0.00001 -0.81805 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30440 D8 3.02888 0.00000 0.00000 0.00000 0.00000 3.02888 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02037 0.00000 0.00000 0.00001 0.00001 -1.02037 D11 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0.00000 -0.00000 -0.00000 3.13965 D30 -0.92496 0.00000 0.00000 0.00001 0.00001 -0.92495 D31 1.22748 0.00000 0.00000 0.00001 0.00001 1.22749 D32 -3.00604 -0.00000 0.00000 0.00001 0.00001 -3.00603 D33 -2.99101 0.00000 0.00000 0.00001 0.00001 -2.99100 D34 -0.83857 0.00000 0.00000 0.00001 0.00001 -0.83856 D35 1.21110 0.00000 0.00000 0.00001 0.00001 1.21111 D36 1.16897 0.00000 0.00000 0.00001 0.00001 1.16898 D37 -2.96178 0.00000 0.00000 0.00001 0.00001 -2.96177 D38 -0.91211 -0.00000 0.00000 0.00001 0.00001 -0.91210 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00001 0.00001 -3.04126 D49 0.10202 0.00000 0.00000 0.00001 0.00001 0.10203 D50 1.18382 0.00000 0.00000 0.00001 0.00001 1.18383 D51 -1.95608 0.00000 0.00000 0.00001 0.00001 -1.95607 D52 -0.93495 0.00000 0.00000 0.00001 0.00001 -0.93494 D53 2.20834 0.00000 0.00000 0.00001 0.00001 2.20834 D54 1.10698 -0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99397 D56 -3.08675 -0.00000 0.00000 0.00000 0.00000 -3.08674 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06128 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02818 D60 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12773 D61 1.05450 0.00000 0.00000 0.00000 0.00000 1.05450 D62 -1.03827 0.00000 0.00000 0.00000 0.00000 -1.03827 D63 1.86205 -0.00000 0.00000 0.00001 0.00001 1.86206 D64 -1.28187 0.00000 0.00000 0.00001 0.00001 -1.28186 D65 -2.25746 -0.00000 0.00000 0.00001 0.00001 -2.25745 D66 0.88180 0.00000 0.00000 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95579 -0.00000 0.00000 -0.00004 -0.00004 -2.95583 D90 0.18591 -0.00000 0.00000 -0.00004 -0.00004 0.18587 D91 0.19425 -0.00000 0.00000 -0.00004 -0.00004 0.19421 D92 -2.94723 -0.00000 0.00000 -0.00004 -0.00004 -2.94727 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02161 0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000028 0.000004 NO Predicted change in Energy=-1.950030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755224 -1.554470 2.612597 2 9 0 -3.554094 -0.918729 1.742613 3 9 0 -6.940565 -0.985236 -1.485609 4 8 0 -0.784118 0.303283 -1.225354 5 7 0 -2.199432 2.004259 0.782234 6 7 0 1.568142 -1.038756 0.239107 7 7 0 -1.991267 2.741546 -0.328096 8 7 0 -3.824295 3.467304 0.764445 9 7 0 8.693676 0.786878 -1.728460 10 6 0 -1.506136 -0.181103 -0.119040 11 6 0 -0.868138 -1.540084 0.288610 12 6 0 -1.384132 0.833163 1.043632 13 6 0 -2.976528 -0.398002 -0.489643 14 6 0 -0.782434 -2.491893 -0.907174 15 6 0 0.497495 -1.352387 0.898660 16 6 0 -3.934369 -0.761349 0.455060 17 6 0 -3.421669 -0.240916 -1.802849 18 6 0 2.667389 -0.934197 1.067752 19 6 0 -5.270297 -0.964651 0.156713 20 6 0 -4.753960 -0.436093 -2.156014 21 6 0 -3.301310 2.439535 1.411884 22 6 0 2.413722 -1.176081 2.390420 23 6 0 -5.653394 -0.794649 -1.165145 24 6 0 3.971986 -0.574269 0.481014 25 6 0 -2.989361 3.607822 -0.294016 26 6 0 5.156421 -0.667233 1.223937 27 6 0 4.031437 -0.129854 -0.846043 28 6 0 6.373247 -0.316012 0.661500 29 6 0 5.243945 0.222364 -1.419626 30 6 0 6.418285 0.131076 -0.664570 31 6 0 7.678699 0.494349 -1.253977 32 1 0 -1.521206 -1.971827 1.054324 33 1 0 -0.339171 1.142103 1.125774 34 1 0 -1.713580 0.407233 1.991239 35 1 0 -0.121855 -2.073042 -1.666976 36 1 0 -1.771685 -2.650000 -1.342657 37 1 0 -0.383999 -3.456977 -0.587198 38 1 0 -1.023636 1.239199 -1.344029 39 1 0 -2.696379 0.033103 -2.559926 40 1 0 -5.980227 -1.242287 0.925527 41 1 0 -5.096660 -0.315146 -3.176425 42 1 0 -3.668868 1.986839 2.322333 43 1 0 3.092670 -1.145431 3.229614 44 1 0 -3.111357 4.364559 -1.055512 45 1 0 5.134118 -1.028005 2.246490 46 1 0 3.113997 -0.062556 -1.418695 47 1 0 7.287974 -0.391100 1.238505 48 1 0 5.287295 0.568533 -2.446171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441988 0.000000 3 F 8.737533 4.679105 0.000000 4 O 4.533287 4.239683 6.295225 0.000000 5 N 4.974412 3.361740 6.046365 2.987782 0.000000 6 N 2.561299 5.339685 8.681912 3.078772 4.873350 7 N 5.886140 4.486410 6.302721 2.864857 1.348984 8 N 7.043144 4.501901 5.882091 4.817988 2.186549 9 N 9.345893 12.843882 15.736228 9.503450 11.244795 10 C 3.802858 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116820 6.350597 2.386870 3.818164 12 C 3.569214 2.875141 6.370053 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827084 14 C 3.953725 4.144673 6.366096 2.813228 5.007730 15 C 1.744948 4.161212 7.819480 2.982483 4.307440 16 C 5.222671 1.351728 3.585183 3.725764 3.281103 17 C 6.218362 3.612100 3.610717 2.754329 3.635564 18 C 2.535283 6.257997 9.941581 4.324649 5.692275 19 C 6.533464 2.337208 2.342529 4.862465 4.316933 20 C 7.371670 4.107543 2.352072 4.143966 4.595022 21 C 5.818011 3.383965 5.776564 4.225500 1.341662 22 C 1.715563 6.008387 10.127325 5.048615 5.829410 23 C 7.477904 3.588525 1.340086 4.991886 4.853455 24 C 3.981457 7.638859 11.095957 5.128578 6.695218 25 C 7.008536 4.995643 6.174794 4.080498 2.086557 26 C 4.699586 8.729567 12.400800 6.498533 7.838402 27 C 4.972454 8.053803 11.023863 4.849851 6.784501 28 C 6.074762 10.004207 13.502426 7.427759 8.881951 29 C 6.290038 9.418457 12.244384 6.031735 7.964120 30 C 6.756563 10.312369 13.430529 7.226253 8.936840 31 C 8.190394 11.711190 14.695771 8.465021 10.198209 32 H 2.790078 2.390688 6.065812 3.303991 4.042682 33 H 3.268004 3.868235 7.411025 2.535626 2.078919 34 H 3.213931 2.281991 6.430305 3.349802 2.061125 35 H 4.399197 4.973730 6.907316 2.506101 5.190312 36 H 4.819698 3.961460 5.432237 3.116236 5.134224 37 H 3.893078 4.681904 7.064361 3.834957 5.915762 38 H 5.159828 4.537315 6.322831 0.973340 2.547314 39 H 6.417862 4.489265 4.494917 2.347515 3.911835 40 H 6.950537 2.580396 2.608045 5.832206 4.985479 41 H 8.324256 5.190448 2.589954 4.773589 5.426283 42 H 5.674303 2.965059 5.834180 4.872600 2.128720 43 H 2.451872 6.814839 11.087145 6.080707 6.626957 44 H 7.964947 5.994886 6.593036 4.683892 3.127289 45 H 4.425597 8.703497 12.638368 6.989388 8.069673 46 H 4.903156 7.429020 10.097031 3.920015 6.111329 47 H 6.776310 10.866598 14.499141 8.468260 9.795754 48 H 7.116034 9.895858 12.363553 6.198613 8.278586 6 7 8 9 10 6 N 0.000000 7 N 5.223198 0.000000 8 N 7.046910 2.253966 0.000000 9 N 7.614296 10.952158 13.042196 0.000000 10 C 3.211701 2.970005 4.411948 10.371277 0.000000 11 C 2.487818 4.469240 5.834314 10.045477 1.555651 12 C 3.587097 2.427380 3.601533 10.452218 1.547717 13 C 4.647113 3.294480 4.151149 11.795434 1.531810 14 C 2.991784 5.402360 6.896322 10.060890 2.546498 15 C 1.296017 4.945619 6.474975 8.868800 2.534197 16 C 5.513730 4.081575 4.241385 12.908613 2.561756 17 C 5.450169 3.621606 4.528135 12.159091 2.551089 18 C 1.380554 6.096109 7.849023 6.862728 4.403855 19 C 6.839336 4.972220 4.701328 14.199094 3.854723 20 C 6.787398 4.590332 4.962848 13.509899 3.842218 21 C 6.097989 2.198853 1.322498 12.508906 3.526204 22 C 2.315602 6.491691 7.944664 7.762487 4.759481 23 C 7.360848 5.159118 5.023262 14.444964 4.320940 24 C 2.460231 6.870930 8.786163 5.387843 5.524895 25 C 6.530371 1.322039 1.355434 12.104079 4.072656 26 C 3.739474 8.069574 9.897414 4.831486 6.813925 27 C 2.841035 6.692247 8.788956 4.832756 5.585327 28 C 4.877480 8.960639 10.877221 3.508941 7.919098 29 C 4.225323 7.738605 9.875869 3.509231 6.886066 30 C 5.070407 8.811829 10.866598 2.596025 7.949308 31 C 6.474459 9.970726 12.051198 1.157967 9.279305 32 H 3.328554 4.934362 5.913746 10.940666 2.140959 33 H 3.029879 2.720547 4.205141 9.479724 2.159222 34 H 3.991309 3.302339 3.914611 11.058538 2.200557 35 H 2.749361 5.335500 7.093328 9.268037 2.809230 36 H 4.031442 5.490566 6.787820 11.022012 2.768250 37 H 3.215809 6.408755 7.849093 10.085484 3.494241 38 H 3.796408 2.055596 4.153770 9.735428 1.936662 39 H 5.212447 3.579654 4.910945 11.445212 2.724057 40 H 7.582247 5.775318 5.182108 15.049405 4.715371 41 H 7.523898 5.205748 5.608591 13.909868 4.717778 42 H 6.396900 3.226252 2.154750 13.064507 3.916336 43 H 3.358377 7.322042 8.671723 7.725775 5.769959 44 H 7.264266 2.101882 2.150719 12.353601 4.910881 45 H 4.092174 8.462217 10.132000 5.635999 7.099715 46 H 2.467984 5.925885 8.084919 5.652461 4.800915 47 H 5.842494 9.918267 11.772618 3.488053 8.900752 48 H 4.860679 7.885790 10.086229 3.488010 7.219986 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530301 0.000000 14 C 1.530746 3.901754 3.061496 0.000000 15 C 1.507429 2.887588 3.860967 2.489523 0.000000 16 C 3.167950 3.064734 1.393537 3.845148 4.493053 17 C 3.547190 3.661646 1.395470 3.582554 4.888083 18 C 3.670710 4.420291 5.879352 4.269429 2.216284 19 C 4.441568 4.372760 2.449539 4.858522 5.828228 20 C 4.721715 4.817103 2.436700 4.643160 6.143972 21 C 4.797857 2.528163 3.431166 6.003477 5.391937 22 C 3.914167 4.502733 6.160760 4.777122 2.434822 23 C 5.056457 5.074945 2.789130 5.164633 6.511819 24 C 4.939293 5.566454 7.018197 5.311201 3.584967 25 C 5.598213 3.473441 4.010618 6.515598 6.179346 26 C 6.158897 6.712864 8.315870 6.568182 4.720258 27 C 5.223219 5.816070 7.022143 5.362492 4.126418 28 C 7.353574 7.851341 9.420729 7.641921 5.971162 29 C 6.586490 7.097332 8.296137 6.629256 5.512085 30 C 7.536131 8.018017 9.411324 7.667409 6.300802 31 C 8.920028 9.355678 10.719811 8.979347 7.721008 32 H 1.095088 2.808358 2.641727 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187515 2.640846 34 H 2.721353 1.089914 2.897967 4.203898 3.029660 35 H 2.159930 4.169744 3.512980 1.090458 2.735951 36 H 2.170102 4.239929 2.692726 1.092365 3.443323 37 H 2.162385 4.697359 4.010992 1.092027 2.722886 38 H 3.227089 2.448622 2.687785 3.764315 3.749641 39 H 3.732498 3.917617 2.133168 3.573567 4.907365 40 H 5.160214 5.044356 3.426038 5.651315 6.478713 41 H 5.602441 5.736755 3.423540 5.338565 6.998339 42 H 4.941590 2.861129 3.751534 6.230591 5.525925 43 H 4.949066 5.360514 7.157281 5.826011 3.494440 44 H 6.457825 4.456508 4.797955 7.242708 7.037476 45 H 6.334239 6.884650 8.582884 6.862517 4.839436 46 H 4.577704 5.205625 6.170101 4.620120 3.725571 47 H 8.291237 8.760264 10.408964 8.610966 6.866598 48 H 7.057949 7.533704 8.547102 6.969672 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632381 6.767393 0.000000 19 C 1.383851 2.789462 7.989854 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400284 4.187339 6.864827 4.128055 4.807215 22 C 6.649502 7.246366 1.368322 8.004892 8.520170 23 C 2.362461 2.386186 8.616306 1.386713 1.385411 24 C 7.908611 7.745533 1.475054 9.256206 9.116750 25 C 4.532528 4.156471 7.381272 5.129652 4.788955 26 C 9.123733 9.106416 2.508176 10.485412 10.473449 27 C 8.096031 7.515091 2.483990 9.392798 8.887801 28 C 10.319297 10.100447 3.778965 11.672516 11.479003 29 C 9.419320 8.686447 3.763419 10.697810 10.046588 30 C 10.451193 9.912555 4.266728 11.768520 11.285616 31 C 11.805123 11.138224 5.704770 13.107067 12.500015 32 H 2.765453 3.843338 4.315227 3.984443 4.807852 33 H 4.122916 4.471170 3.654284 5.449173 5.722865 34 H 2.942335 4.211029 4.673879 4.230577 5.211028 35 H 4.556187 3.776760 4.068856 5.573224 4.937120 36 H 3.387623 2.955995 5.334738 4.162787 3.802223 37 H 4.577974 4.587842 4.291183 5.535431 5.539268 38 H 3.963746 2.855138 4.915690 5.014310 4.169080 39 H 3.354686 1.083650 6.547192 3.873072 2.148703 40 H 2.153642 3.872079 8.654271 1.082662 3.413147 41 H 3.838971 2.167445 8.869990 3.400266 1.083194 42 H 3.333127 4.694798 7.089046 3.995720 5.206113 43 H 7.564717 8.281331 2.213398 8.911487 9.543466 44 H 5.406858 4.676024 8.122744 5.876307 5.191869 45 H 9.247582 9.498323 2.735503 10.612399 10.840040 46 H 7.326577 6.549375 2.672384 8.578582 7.911252 47 H 11.255747 11.134129 4.655525 12.617820 12.511312 48 H 9.758321 8.770127 4.633547 10.981275 10.095557 21 22 23 24 25 21 C 0.000000 22 C 6.833140 0.000000 23 C 4.757449 8.824165 0.000000 24 C 7.927822 2.536966 9.767617 0.000000 25 C 2.091005 7.699691 5.218974 8.157875 0.000000 26 C 9.012244 3.023575 11.071407 1.401236 9.323843 27 C 8.091302 3.766469 9.712864 1.400757 7.972864 28 C 10.087277 4.405306 12.173981 2.421843 10.196466 29 C 9.271174 4.947955 10.947652 2.421763 8.973052 30 C 10.203488 5.203666 12.117465 2.791819 10.036378 31 C 11.465215 6.617548 13.394555 4.229877 11.154494 32 H 4.770401 4.231078 4.835987 5.697106 5.925030 33 H 3.246452 3.814673 6.102481 4.684840 3.888326 34 H 2.643254 4.438564 5.189356 5.964041 4.134463 35 H 6.320732 4.867869 5.699477 4.860012 6.509979 36 H 5.985867 5.798786 4.305985 6.373710 6.460861 37 H 6.875746 4.679309 5.931993 5.331575 7.535600 38 H 3.771427 5.620954 5.059959 5.619225 3.252227 39 H 4.683175 7.216730 3.372613 7.354136 4.242500 40 H 4.579187 8.521073 2.162894 9.984507 5.827188 41 H 5.644832 9.388120 2.141289 9.781837 5.304589 42 H 1.081180 6.856136 4.882369 8.266341 3.151920 43 H 7.552423 1.079887 9.794416 2.941807 8.485310 44 H 3.135258 8.549833 5.752512 8.770786 1.080467 45 H 9.158430 2.728222 11.316542 2.161789 9.692058 46 H 7.445052 4.029848 8.801556 2.146366 7.210240 47 H 10.962457 5.069658 13.168879 3.406335 11.133895 48 H 9.599446 5.890137 11.099458 3.406530 9.075907 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805986 6.151106 8.075792 7.530085 8.391205 33 H 5.786611 4.960661 6.884635 6.204528 7.063336 34 H 6.995723 6.429918 8.227275 7.750828 8.559019 35 H 6.180119 4.658299 7.120063 5.841394 6.973979 36 H 7.649668 6.346179 8.706552 7.581257 8.675816 37 H 6.462131 5.534693 7.555480 6.775267 7.690980 38 H 6.958595 5.260804 7.820147 6.349980 7.554587 39 H 8.744974 6.944600 9.631074 8.024018 9.310160 40 H 11.155477 10.227873 12.390965 11.559714 12.575278 41 H 11.163011 9.422694 12.094975 10.502541 11.794171 42 H 9.280965 8.591490 10.435783 9.826183 10.682514 43 H 2.917274 4.303913 4.247980 5.302290 5.277675 44 H 9.943388 8.441749 10.715110 9.332815 10.435003 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800435 0.000000 33 H 8.388626 3.331497 0.000000 34 H 9.937500 2.564126 1.782712 0.000000 35 H 8.222573 3.061683 4.264251 4.697647 0.000000 36 H 9.960147 2.503633 4.746081 4.523816 1.777639 37 H 9.003592 2.488676 4.907935 4.832002 1.774801 38 H 8.734618 4.038609 2.564732 3.506024 3.447962 39 H 10.467115 4.296927 4.513391 4.671079 3.444035 40 H 13.940316 4.520142 6.127555 4.696907 6.460011 41 H 12.944531 5.781669 6.577704 6.218666 5.487924 42 H 11.991030 4.678818 3.637611 2.535337 6.706603 43 H 6.619904 5.167462 4.629955 5.200420 5.930449 44 H 11.464869 6.865113 4.777786 5.186223 7.124164 45 H 4.587562 6.826815 5.993519 7.001144 6.635704 46 H 4.601497 5.589835 4.455322 5.929068 3.817648 47 H 2.673790 8.951775 7.780537 9.068181 8.134882 48 H 2.673133 8.066138 6.689163 8.290288 6.069923 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960485 4.799584 0.000000 39 H 3.088016 4.628112 2.393981 0.000000 40 H 4.983788 6.205720 5.989695 4.955669 0.000000 41 H 4.457545 6.227710 4.728973 2.502538 4.297242 42 H 6.207393 6.992201 4.582404 5.347829 4.209597 43 H 6.843342 5.656724 6.599140 8.271687 9.361392 44 H 7.147112 8.296640 3.769575 4.604018 6.602398 45 H 7.950028 6.661779 7.479972 9.249015 11.194620 46 H 5.529063 4.944640 4.338220 5.922165 9.465308 47 H 9.687230 8.461203 8.854955 10.690900 13.299159 48 H 7.836191 7.198895 6.441457 8.002418 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129769 0.000000 43 H 10.430332 7.506841 0.000000 44 H 5.508116 4.168238 9.338749 0.000000 45 H 11.601077 9.305246 2.268883 10.390901 0.000000 46 H 8.400494 8.012651 4.772824 7.647632 4.294946 47 H 13.148252 11.264176 4.704690 11.662970 2.461865 48 H 10.447042 10.245149 6.322072 9.321003 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893954 0.0617849 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9881290980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2416 773. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000576 -0.000003172 -0.000002022 2 9 0.000000384 -0.000002426 -0.000000373 3 9 -0.000000284 0.000001243 0.000000193 4 8 -0.000000225 0.000001456 0.000000604 5 7 -0.000000115 -0.000001144 0.000003067 6 7 0.000000107 -0.000000248 -0.000001415 7 7 -0.000000200 0.000000166 0.000004063 8 7 -0.000000247 -0.000001310 0.000005059 9 7 -0.000000403 0.000002717 -0.000000586 10 6 -0.000000095 0.000000001 0.000000273 11 6 0.000000207 -0.000000417 -0.000001593 12 6 0.000000131 -0.000001316 0.000001398 13 6 -0.000000198 0.000000294 0.000000182 14 6 0.000000002 0.000001012 -0.000002761 15 6 0.000000189 -0.000001089 -0.000001600 16 6 0.000000241 -0.000000870 -0.000000163 17 6 -0.000000238 0.000001939 0.000000588 18 6 0.000000392 -0.000001159 -0.000001501 19 6 0.000000113 -0.000000629 -0.000000086 20 6 -0.000000412 0.000002260 0.000000422 21 6 0.000000354 -0.000002095 0.000003604 22 6 0.000000524 -0.000002679 -0.000001789 23 6 -0.000000110 0.000000961 0.000000354 24 6 0.000000128 -0.000000301 -0.000001371 25 6 -0.000000354 0.000000225 0.000005023 26 6 0.000000293 -0.000001109 -0.000001741 27 6 -0.000000109 0.000001371 -0.000000822 28 6 0.000000140 -0.000000361 -0.000001573 29 6 -0.000000270 0.000002117 -0.000000558 30 6 -0.000000148 0.000001268 -0.000000944 31 6 -0.000000362 0.000002097 -0.000000730 32 1 0.000000366 -0.000001418 -0.000002016 33 1 0.000000086 -0.000001428 0.000001582 34 1 0.000000366 -0.000002570 0.000000890 35 1 -0.000000165 0.000002003 -0.000002410 36 1 -0.000000055 0.000001482 -0.000002793 37 1 0.000000147 0.000000656 -0.000004060 38 1 -0.000000344 0.000001543 0.000001803 39 1 -0.000000512 0.000002931 0.000000668 40 1 0.000000285 -0.000001627 -0.000000260 41 1 -0.000000599 0.000003486 0.000000671 42 1 0.000000254 -0.000003130 0.000003196 43 1 0.000000728 -0.000003721 -0.000001884 44 1 -0.000000560 0.000001070 0.000006032 45 1 0.000000510 -0.000002422 -0.000002097 46 1 -0.000000261 0.000001978 -0.000000562 47 1 0.000000261 -0.000001014 -0.000001762 48 1 -0.000000516 0.000003383 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006032 RMS 0.000001655 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 0.000000068 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 75 140 DE= 4.96D-11 DEPred=-1.95D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00177 0.00277 0.00406 0.00508 0.00607 Eigenvalues --- 0.00693 0.00956 0.01350 0.01519 0.01537 Eigenvalues --- 0.01641 0.01842 0.01957 0.02088 0.02110 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02215 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02320 0.02501 Eigenvalues --- 0.02527 0.02755 0.02807 0.03077 0.04129 Eigenvalues --- 0.04912 0.05219 0.05344 0.05640 0.05717 Eigenvalues --- 0.05750 0.05868 0.06935 0.07123 0.07355 Eigenvalues --- 0.07875 0.08505 0.08763 0.09270 0.12397 Eigenvalues --- 0.14585 0.14906 0.15452 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16026 0.16059 0.16097 0.16357 0.17280 Eigenvalues --- 0.17651 0.19552 0.20806 0.21156 0.22042 Eigenvalues --- 0.22503 0.22751 0.23307 0.23929 0.24115 Eigenvalues --- 0.24300 0.24604 0.24926 0.24986 0.25237 Eigenvalues --- 0.25327 0.25874 0.25994 0.27160 0.28021 Eigenvalues --- 0.28484 0.29213 0.29763 0.31169 0.31750 Eigenvalues --- 0.32706 0.33947 0.34186 0.34308 0.34573 Eigenvalues --- 0.34579 0.34685 0.34797 0.35174 0.35308 Eigenvalues --- 0.35473 0.35537 0.35550 0.35594 0.35663 Eigenvalues --- 0.35724 0.35771 0.36004 0.36111 0.36532 Eigenvalues --- 0.37044 0.40463 0.41038 0.42336 0.42601 Eigenvalues --- 0.43116 0.43551 0.44576 0.45941 0.46407 Eigenvalues --- 0.46844 0.47081 0.47367 0.47565 0.47678 Eigenvalues --- 0.48100 0.49887 0.50070 0.50404 0.52677 Eigenvalues --- 0.52924 0.53300 0.55076 0.56574 0.60852 Eigenvalues --- 0.63988 0.67265 1.30312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-9.37818951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76698938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87612 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92122 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13742 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00001 0.00001 -0.81805 D7 1.30440 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00000 -0.00000 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02037 -0.00000 0.00000 -0.00001 -0.00001 -1.02037 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-0.00000 -3.13327 D102 0.02160 -0.00000 0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00001 -0.00001 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.216766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554415 2.612616 2 9 0 -3.554102 -0.918749 1.742608 3 9 0 -6.940549 -0.985276 -1.485639 4 8 0 -0.784115 0.303301 -1.225334 5 7 0 -2.199461 2.004267 0.782237 6 7 0 1.568148 -1.038743 0.239116 7 7 0 -1.991282 2.741559 -0.328087 8 7 0 -3.824336 3.467298 0.764423 9 7 0 8.693691 0.786817 -1.728488 10 6 0 -1.506139 -0.181090 -0.119026 11 6 0 -0.868132 -1.540066 0.288630 12 6 0 -1.384156 0.833177 1.043646 13 6 0 -2.976525 -0.398003 -0.489641 14 6 0 -0.782425 -2.491881 -0.907150 15 6 0 0.497501 -1.352359 0.898676 16 6 0 -3.934370 -0.761367 0.455053 17 6 0 -3.421660 -0.240913 -1.802849 18 6 0 2.667397 -0.934176 1.067758 19 6 0 -5.270293 -0.964681 0.156695 20 6 0 -4.753946 -0.436102 -2.156024 21 6 0 -3.301353 2.439532 1.411869 22 6 0 2.413731 -1.176035 2.390430 23 6 0 -5.653383 -0.794676 -1.165164 24 6 0 3.971995 -0.574265 0.481012 25 6 0 -2.989385 3.607826 -0.294023 26 6 0 5.156439 -0.667298 1.223911 27 6 0 4.031437 -0.129797 -0.846028 28 6 0 6.373267 -0.316093 0.661467 29 6 0 5.243947 0.222406 -1.419616 30 6 0 6.418296 0.131048 -0.664585 31 6 0 7.678712 0.494303 -1.254000 32 1 0 -1.521197 -1.971809 1.054347 33 1 0 -0.339198 1.142125 1.125801 34 1 0 -1.713612 0.407245 1.991249 35 1 0 -0.121856 -2.073027 -1.666958 36 1 0 -1.771677 -2.650001 -1.342625 37 1 0 -0.383978 -3.456959 -0.587171 38 1 0 -1.023637 1.239216 -1.344010 39 1 0 -2.696368 0.033118 -2.559920 40 1 0 -5.980225 -1.242331 0.925503 41 1 0 -5.096640 -0.315153 -3.176437 42 1 0 -3.668923 1.986831 2.322310 43 1 0 3.092681 -1.145368 3.229622 44 1 0 -3.111374 4.364564 -1.055520 45 1 0 5.134141 -1.028118 2.246448 46 1 0 3.113990 -0.062446 -1.418661 47 1 0 7.288002 -0.391237 1.238453 48 1 0 5.287290 0.568616 -2.446148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441998 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533272 4.239683 6.295226 0.000000 5 N 4.974406 3.361753 6.046366 2.987780 0.000000 6 N 2.561299 5.339694 8.681910 3.078772 4.873373 7 N 5.886125 4.486428 6.302735 2.864857 1.348984 8 N 7.043143 4.501920 5.882089 4.817983 2.186549 9 N 9.345891 12.843905 15.736224 9.503460 11.244851 10 C 3.802853 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818165 12 C 3.569208 2.875145 6.370052 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827084 14 C 3.953730 4.144653 6.366082 2.813234 5.007730 15 C 1.744948 4.161217 7.819481 2.982476 4.307446 16 C 5.222678 1.351728 3.585183 3.725765 3.281111 17 C 6.218363 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258012 9.941583 4.324644 5.692299 19 C 6.533474 2.337207 2.342529 4.862466 4.316940 20 C 7.371675 4.107542 2.352072 4.143967 4.595017 21 C 5.818014 3.383980 5.776557 4.225495 1.341662 22 C 1.715563 6.008403 10.127332 5.048604 5.829420 23 C 7.477912 3.588525 1.340086 4.991888 4.853455 24 C 3.981456 7.638876 11.095957 5.128578 6.695254 25 C 7.008526 4.995663 6.174806 4.080495 2.086557 26 C 4.699586 8.729594 12.400802 6.498542 7.838469 27 C 4.972452 8.053812 11.023857 4.849844 6.784509 28 C 6.074762 10.004234 13.502428 7.427770 8.882022 29 C 6.290036 9.418469 12.244378 6.031734 7.964138 30 C 6.756562 10.312389 13.430527 7.226260 8.936888 31 C 8.190393 11.711212 14.695768 8.465030 10.198262 32 H 2.790080 2.390678 6.065819 3.303992 4.042681 33 H 3.267985 3.868237 7.411025 2.535629 2.078918 34 H 3.213938 2.281992 6.430298 3.349802 2.061125 35 H 4.399205 4.973712 6.907290 2.506103 5.190311 36 H 4.819701 3.961431 5.432218 3.116252 5.134223 37 H 3.893086 4.681887 7.064353 3.834960 5.915763 38 H 5.159810 4.537320 6.322837 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347516 3.911823 40 H 6.950549 2.580395 2.608046 5.832207 4.985489 41 H 8.324261 5.190448 2.589954 4.773590 5.426275 42 H 5.674315 2.965069 5.834160 4.872594 2.128720 43 H 2.451873 6.814858 11.087156 6.080692 6.626964 44 H 7.964934 5.994907 6.593054 4.683890 3.127289 45 H 4.425598 8.703528 12.638373 6.989399 8.069758 46 H 4.903153 7.429019 10.097022 3.919995 6.111302 47 H 6.776311 10.866630 14.499145 8.468275 9.795841 48 H 7.116032 9.895865 12.363544 6.198608 8.278587 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046931 2.253966 0.000000 9 N 7.614296 10.952205 13.042262 0.000000 10 C 3.211709 2.970008 4.411945 10.371294 0.000000 11 C 2.487818 4.469242 5.834314 10.045477 1.555652 12 C 3.587123 2.427380 3.601533 10.452266 1.547717 13 C 4.647116 3.294488 4.151145 11.795444 1.531810 14 C 2.991777 5.402364 6.896317 10.060876 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513734 4.081591 4.241394 12.908626 2.561756 17 C 5.450168 3.621607 4.528119 12.159090 2.551089 18 C 1.380554 6.096121 7.849050 6.862727 4.403861 19 C 6.839338 4.972237 4.701337 14.199102 3.854723 20 C 6.787396 4.590337 4.962834 13.509894 3.842218 21 C 6.098014 2.198852 1.322498 12.508972 3.526201 22 C 2.315602 6.491688 7.944679 7.762485 4.759482 23 C 7.360847 5.159131 5.023260 14.444964 4.320940 24 C 2.460231 6.870953 8.786201 5.387842 5.524906 25 C 6.530386 1.322039 1.355434 12.104133 4.072657 26 C 3.739469 8.069630 9.897492 4.831486 6.813944 27 C 2.841041 6.692241 8.788960 4.832756 5.585330 28 C 4.877476 8.960699 10.877304 3.508941 7.919118 29 C 4.225327 7.738611 9.875885 3.509230 6.886073 30 C 5.070406 8.811867 10.866653 2.596025 7.949323 31 C 6.474459 9.970770 12.051259 1.157967 9.279321 32 H 3.328553 4.934363 5.913746 10.940664 2.140959 33 H 3.029912 2.720544 4.205141 9.479784 2.159224 34 H 3.991341 3.302339 3.914612 11.058593 2.200556 35 H 2.749359 5.335501 7.093319 9.268029 2.809227 36 H 4.031438 5.490576 6.787813 11.022003 2.768253 37 H 3.215792 6.408758 7.849090 10.085451 3.494241 38 H 3.796410 2.055595 4.153765 9.735448 1.936663 39 H 5.212445 3.579647 4.910922 11.445208 2.724058 40 H 7.582249 5.775338 5.182124 15.049416 4.715370 41 H 7.523894 5.205750 5.608571 13.909857 4.717778 42 H 6.396929 3.226252 2.154750 13.064579 3.916330 43 H 3.358377 7.322034 8.671737 7.725769 5.769958 44 H 7.264278 2.101882 2.150719 12.353652 4.910883 45 H 4.092164 8.462290 10.132102 5.636000 7.099736 46 H 2.467997 5.925841 8.084882 5.652460 4.800908 47 H 5.842488 9.918345 11.772725 3.488053 8.900776 48 H 4.860686 7.885777 10.086221 3.488010 7.219989 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064735 1.393537 3.845130 4.493055 17 C 3.547194 3.661642 1.395470 3.582553 4.888084 18 C 3.670710 4.420316 5.879356 4.269424 2.216284 19 C 4.441564 4.372761 2.449539 4.858503 5.828230 20 C 4.721718 4.817099 2.436700 4.643155 6.143973 21 C 4.797857 2.528163 3.431159 6.003471 5.391946 22 C 3.914168 4.502744 6.160764 4.777122 2.434822 23 C 5.056456 5.074943 2.789130 5.164620 6.511821 24 C 4.939293 5.566489 7.018203 5.311192 3.584966 25 C 5.598214 3.473442 4.010623 6.515598 6.179347 26 C 6.158891 6.712921 8.315882 6.568153 4.720254 27 C 5.223226 5.816084 7.022142 5.362504 4.126422 28 C 7.353569 7.851400 9.420742 7.641894 5.971159 29 C 6.586495 7.097355 8.296139 6.629263 5.512088 30 C 7.536131 8.018060 9.411332 7.667397 6.300801 31 C 8.920028 9.355724 10.719820 8.979334 7.721008 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640852 34 H 2.721355 1.089914 2.897963 4.203897 3.029677 35 H 2.159931 4.169748 3.512965 1.090458 2.735954 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162386 4.697360 4.010989 1.092027 2.722883 38 H 3.227089 2.448621 2.687788 3.764321 3.749634 39 H 3.732505 3.917612 2.133169 3.573576 4.907364 40 H 5.160208 5.044358 3.426037 5.651292 6.478715 41 H 5.602444 5.736750 3.423540 5.338563 6.998339 42 H 4.941588 2.861129 3.751521 6.230581 5.525940 43 H 4.949067 5.360522 7.157286 5.826013 3.494441 44 H 6.457827 4.456509 4.797962 7.242710 7.037475 45 H 6.334227 6.884718 8.582898 6.862473 4.839428 46 H 4.577717 5.205613 6.170093 4.620156 3.725579 47 H 8.291230 8.760334 10.408980 8.610929 6.866594 48 H 7.057958 7.533714 8.547100 6.969692 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767393 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400288 4.187322 6.864858 4.128057 4.807199 22 C 6.649512 7.246366 1.368321 8.004902 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908621 7.745532 1.475053 9.256213 9.116748 25 C 4.532544 4.156466 7.381288 5.129670 4.788954 26 C 9.123749 9.106419 2.508175 10.485425 10.473450 27 C 8.096034 7.515085 2.483990 9.392798 8.887793 28 C 10.319314 10.100450 3.778964 11.672529 11.479003 29 C 9.419325 8.686441 3.763419 10.697811 10.046580 30 C 10.451204 9.912554 4.266727 11.768527 11.285612 31 C 11.805135 11.138223 5.704769 13.107075 12.500011 32 H 2.765453 3.843349 4.315226 3.984445 4.807863 33 H 4.122917 4.471169 3.654314 5.449174 5.722864 34 H 2.942332 4.211023 4.673915 4.230573 5.211021 35 H 4.556165 3.776746 4.068856 5.573198 4.937101 36 H 3.387598 2.956002 5.334734 4.162760 3.802222 37 H 4.577961 4.587846 4.291168 5.535418 5.539268 38 H 3.963751 2.855140 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400266 1.083194 42 H 3.333121 4.694775 7.089085 3.995710 5.206088 43 H 7.564729 8.281330 2.213397 8.911501 9.543469 44 H 5.406876 4.676023 8.122754 5.876329 5.191873 45 H 9.247602 9.498328 2.735501 10.612414 10.840042 46 H 7.326572 6.549363 2.672384 8.578576 7.911241 47 H 11.255768 11.134135 4.655524 12.617836 12.511314 48 H 9.758321 8.770119 4.633547 10.981273 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833161 0.000000 23 C 4.757441 8.824172 0.000000 24 C 7.927865 2.536965 9.767618 0.000000 25 C 2.091005 7.699694 5.218984 8.157902 0.000000 26 C 9.012323 3.023579 11.071412 1.401236 9.323908 27 C 8.091313 3.766463 9.712860 1.400757 7.972858 28 C 10.087360 4.405307 12.173985 2.421843 10.196536 29 C 9.271197 4.947950 10.947647 2.421763 8.973058 30 C 10.203544 5.203664 12.117465 2.791818 10.036422 31 C 11.465277 6.617546 13.394555 4.229876 11.154545 32 H 4.770399 4.231079 4.835994 5.697104 5.925032 33 H 3.246453 3.814679 6.102481 4.684884 3.888325 34 H 2.643254 4.438590 5.189350 5.964085 4.134463 35 H 6.320725 4.867874 5.699453 4.860009 6.509974 36 H 5.985857 5.798786 4.305968 6.373704 6.460865 37 H 6.875743 4.679306 5.931986 5.331552 7.535600 38 H 3.771421 5.620941 5.059965 5.619231 3.252223 39 H 4.683154 7.216725 3.372613 7.354131 4.242485 40 H 4.579195 8.521086 2.162894 9.984516 5.827211 41 H 5.644811 9.388120 2.141290 9.781831 5.304582 42 H 1.081180 6.856168 4.882349 8.266391 3.151920 43 H 7.552443 1.079888 9.794425 2.941804 8.485308 44 H 3.135258 8.549830 5.752528 8.770808 1.080467 45 H 9.158530 2.728231 11.316548 2.161789 9.692144 46 H 7.445026 4.029841 8.801547 2.146367 7.210193 47 H 10.962561 5.069662 13.168886 3.406335 11.133987 48 H 9.599448 5.890130 11.099451 3.406530 9.075891 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151112 8.075785 7.530089 8.391202 33 H 5.786681 4.960680 6.884707 6.204558 7.063390 34 H 6.995789 6.429941 8.227341 7.750858 8.559069 35 H 6.180097 4.658317 7.120042 5.841407 6.973972 36 H 7.649642 6.346194 8.706528 7.581268 8.675807 37 H 6.462078 5.534701 7.555428 6.775266 7.690951 38 H 6.958618 5.260794 7.820173 6.349978 7.554602 39 H 8.744972 6.944590 9.631072 8.024009 9.310155 40 H 11.155492 10.227875 12.390980 11.559717 12.575288 41 H 11.163006 9.422683 12.094969 10.502529 11.794162 42 H 9.281051 8.591509 10.435873 9.826213 10.682577 43 H 2.917281 4.303902 4.247983 5.302280 5.277670 44 H 9.943449 8.441736 10.715176 9.332814 10.435042 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388683 3.331488 0.000000 34 H 9.937553 2.564119 1.782712 0.000000 35 H 8.222565 3.061683 4.264264 4.697650 0.000000 36 H 9.960138 2.503630 4.746087 4.523808 1.777639 37 H 9.003561 2.488678 4.907938 4.832003 1.774801 38 H 8.734636 4.038609 2.564733 3.506023 3.447964 39 H 10.467110 4.296939 4.513390 4.671073 3.444030 40 H 13.940325 4.520140 6.127555 4.696903 6.459984 41 H 12.944520 5.781681 6.577702 6.218659 5.487907 42 H 11.991099 4.678813 3.637613 2.535337 6.706593 43 H 6.619899 5.167465 4.629955 5.200445 5.930455 44 H 11.464915 6.865116 4.777785 5.186223 7.124159 45 H 4.587563 6.826799 5.993601 7.001223 6.635668 46 H 4.601497 5.589847 4.455310 5.929067 3.817693 47 H 2.673790 8.951764 7.780621 9.068259 8.134852 48 H 2.673132 8.066147 6.689178 8.290306 6.069949 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799586 0.000000 39 H 3.088039 4.628123 2.393979 0.000000 40 H 4.983754 6.205702 5.989702 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502537 4.297242 42 H 6.207375 6.992195 4.582398 5.347805 4.209593 43 H 6.843343 5.656724 6.599123 8.271681 9.361409 44 H 7.147120 8.296641 3.769572 4.604005 6.602425 45 H 7.949987 6.661705 7.480002 9.249015 11.194638 46 H 5.529101 4.944681 4.338185 5.922150 9.465303 47 H 9.687196 8.461137 8.854989 10.690900 13.299178 48 H 7.836216 7.198912 6.441445 8.002406 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129741 0.000000 43 H 10.430332 7.506875 0.000000 44 H 5.508114 4.168238 9.338741 0.000000 45 H 11.601073 9.305354 2.268908 10.390983 0.000000 46 H 8.400481 8.012634 4.772810 7.647578 4.294946 47 H 13.148247 11.264287 4.704698 11.663060 2.461866 48 H 10.447028 10.245159 6.322058 9.320978 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870794132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000001 -0.000001 -0.000003 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003099 -0.000002002 2 9 0.000000383 -0.000002437 -0.000000334 3 9 -0.000000150 0.000001264 0.000000264 4 8 -0.000000319 0.000001426 0.000000664 5 7 0.000000085 -0.000001032 0.000002914 6 7 0.000000155 -0.000000176 -0.000001573 7 7 -0.000000195 0.000000203 0.000003746 8 7 -0.000000149 -0.000001237 0.000005052 9 7 -0.000000355 0.000002741 -0.000000627 10 6 -0.000000000 -0.000000018 0.000000124 11 6 0.000000131 -0.000000437 -0.000001606 12 6 0.000000073 -0.000001390 0.000001396 13 6 0.000000017 0.000000428 0.000000043 14 6 0.000000030 0.000001000 -0.000002844 15 6 0.000000300 -0.000001126 -0.000001476 16 6 0.000000013 -0.000000878 0.000000045 17 6 -0.000000307 0.000001918 0.000000504 18 6 0.000000072 -0.000001068 -0.000001631 19 6 0.000000231 -0.000000633 0.000000084 20 6 -0.000000413 0.000002248 0.000000543 21 6 -0.000000065 -0.000002114 0.000003798 22 6 0.000000590 -0.000002888 -0.000001660 23 6 -0.000000238 0.000000997 -0.000000015 24 6 0.000000170 -0.000000289 -0.000001342 25 6 -0.000000346 0.000000082 0.000005206 26 6 0.000000348 -0.000001143 -0.000001611 27 6 -0.000000210 0.000001306 -0.000000885 28 6 0.000000134 -0.000000378 -0.000001394 29 6 -0.000000242 0.000002112 -0.000000631 30 6 -0.000000077 0.000001301 -0.000001083 31 6 -0.000000349 0.000002120 -0.000000664 32 1 0.000000365 -0.000001422 -0.000002019 33 1 0.000000152 -0.000001446 0.000001549 34 1 0.000000353 -0.000002586 0.000000966 35 1 -0.000000164 0.000002018 -0.000002385 36 1 -0.000000042 0.000001493 -0.000002782 37 1 0.000000142 0.000000693 -0.000004028 38 1 -0.000000361 0.000001523 0.000001835 39 1 -0.000000479 0.000002905 0.000000675 40 1 0.000000229 -0.000001612 -0.000000282 41 1 -0.000000584 0.000003477 0.000000717 42 1 0.000000302 -0.000003115 0.000003263 43 1 0.000000684 -0.000003746 -0.000001872 44 1 -0.000000504 0.000001009 0.000006039 45 1 0.000000496 -0.000002333 -0.000002164 46 1 -0.000000282 0.000001944 -0.000000545 47 1 0.000000264 -0.000000971 -0.000001768 48 1 -0.000000522 0.000003365 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006039 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 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 75 141 DE= -4.09D-11 DEPred=-3.22D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00194 0.00278 0.00406 0.00509 0.00608 Eigenvalues --- 0.00693 0.00955 0.01350 0.01519 0.01537 Eigenvalues --- 0.01641 0.01842 0.01957 0.02089 0.02110 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02215 0.02238 0.02265 Eigenvalues --- 0.02273 0.02281 0.02286 0.02320 0.02501 Eigenvalues --- 0.02527 0.02755 0.02807 0.03077 0.04127 Eigenvalues --- 0.04911 0.05219 0.05344 0.05640 0.05717 Eigenvalues --- 0.05750 0.05868 0.06937 0.07123 0.07350 Eigenvalues --- 0.07873 0.08505 0.08756 0.09271 0.12398 Eigenvalues --- 0.14586 0.14899 0.15457 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16027 0.16059 0.16097 0.16356 0.17282 Eigenvalues --- 0.17647 0.19531 0.20802 0.21175 0.22043 Eigenvalues --- 0.22506 0.22752 0.23310 0.23931 0.24121 Eigenvalues --- 0.24300 0.24605 0.24926 0.24986 0.25237 Eigenvalues --- 0.25327 0.25871 0.25995 0.27160 0.28018 Eigenvalues --- 0.28456 0.29213 0.29761 0.31168 0.31740 Eigenvalues --- 0.32702 0.33948 0.34188 0.34306 0.34573 Eigenvalues --- 0.34580 0.34686 0.34798 0.35176 0.35313 Eigenvalues --- 0.35473 0.35537 0.35548 0.35594 0.35663 Eigenvalues --- 0.35724 0.35771 0.36004 0.36111 0.36532 Eigenvalues --- 0.37043 0.40461 0.41030 0.42336 0.42599 Eigenvalues --- 0.43122 0.43543 0.44569 0.45940 0.46415 Eigenvalues --- 0.46844 0.47082 0.47369 0.47574 0.47676 Eigenvalues --- 0.48101 0.49886 0.50054 0.50430 0.52674 Eigenvalues --- 0.52924 0.53311 0.55077 0.56574 0.60841 Eigenvalues --- 0.63987 0.67261 1.30314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.52468902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93513234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 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2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.464412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554416 2.612615 2 9 0 -3.554105 -0.918755 1.742604 3 9 0 -6.940545 -0.985268 -1.485650 4 8 0 -0.784113 0.303310 -1.225326 5 7 0 -2.199464 2.004265 0.782251 6 7 0 1.568149 -1.038742 0.239115 7 7 0 -1.991283 2.741564 -0.328068 8 7 0 -3.824350 3.467285 0.764433 9 7 0 8.693693 0.786804 -1.728497 10 6 0 -1.506139 -0.181087 -0.119022 11 6 0 -0.868131 -1.540064 0.288628 12 6 0 -1.384158 0.833175 1.043655 13 6 0 -2.976524 -0.397998 -0.489641 14 6 0 -0.782423 -2.491873 -0.907156 15 6 0 0.497501 -1.352358 0.898674 16 6 0 -3.934370 -0.761367 0.455050 17 6 0 -3.421656 -0.240902 -1.802849 18 6 0 2.667398 -0.934175 1.067757 19 6 0 -5.270292 -0.964681 0.156688 20 6 0 -4.753941 -0.436090 -2.156028 21 6 0 -3.301364 2.439518 1.411876 22 6 0 2.413732 -1.176038 2.390429 23 6 0 -5.653380 -0.794669 -1.165172 24 6 0 3.971996 -0.574266 0.481010 25 6 0 -2.989392 3.607824 -0.294007 26 6 0 5.156436 -0.667259 1.223921 27 6 0 4.031443 -0.129840 -0.846044 28 6 0 6.373263 -0.316057 0.661476 29 6 0 5.243953 0.222359 -1.419634 30 6 0 6.418297 0.131041 -0.664591 31 6 0 7.678713 0.494292 -1.254007 32 1 0 -1.521196 -1.971811 1.054343 33 1 0 -0.339201 1.142124 1.125812 34 1 0 -1.713614 0.407238 1.991256 35 1 0 -0.121854 -2.073015 -1.666962 36 1 0 -1.771675 -2.649992 -1.342633 37 1 0 -0.383975 -3.456953 -0.587181 38 1 0 -1.023635 1.239225 -1.343999 39 1 0 -2.696363 0.033133 -2.559917 40 1 0 -5.980227 -1.242335 0.925492 41 1 0 -5.096634 -0.315136 -3.176441 42 1 0 -3.668938 1.986810 2.322313 43 1 0 3.092682 -1.145375 3.229621 44 1 0 -3.111380 4.364565 -1.055499 45 1 0 5.134135 -1.028042 2.246471 46 1 0 3.113999 -0.062520 -1.418687 47 1 0 7.287994 -0.391169 1.238472 48 1 0 5.287300 0.568536 -2.446177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533269 4.239683 6.295225 0.000000 5 N 4.974402 3.361752 6.046365 2.987780 0.000000 6 N 2.561299 5.339697 8.681909 3.078770 4.873376 7 N 5.886120 4.486428 6.302735 2.864858 1.348984 8 N 7.043141 4.501910 5.882072 4.817978 2.186549 9 N 9.345892 12.843910 15.736220 9.503460 11.244862 10 C 3.802851 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569204 2.875146 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827083 14 C 3.953732 4.144653 6.366081 2.813234 5.007730 15 C 1.744948 4.161219 7.819482 2.982474 4.307447 16 C 5.222681 1.351728 3.585183 3.725765 3.281109 17 C 6.218363 3.612100 3.610718 2.754329 3.635556 18 C 2.535283 6.258015 9.941583 4.324642 5.692301 19 C 6.533477 2.337207 2.342529 4.862466 4.316938 20 C 7.371676 4.107543 2.352072 4.143966 4.595015 21 C 5.818012 3.383971 5.776544 4.225491 1.341662 22 C 1.715563 6.008407 10.127334 5.048600 5.829420 23 C 7.477914 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638880 11.095956 5.128576 6.695258 25 C 7.008523 4.995659 6.174798 4.080493 2.086557 26 C 4.699586 8.729594 12.400801 6.498534 7.838455 27 C 4.972453 8.053821 11.023855 4.849851 6.784538 28 C 6.074762 10.004235 13.502425 7.427763 8.882012 29 C 6.290037 9.418478 12.244375 6.031740 7.964166 30 C 6.756563 10.312394 13.430524 7.226259 8.936897 31 C 8.190394 11.711217 14.695764 8.465030 10.198272 32 H 2.790082 2.390680 6.065821 3.303992 4.042680 33 H 3.267981 3.868238 7.411024 2.535628 2.078918 34 H 3.213935 2.281993 6.430300 3.349803 2.061125 35 H 4.399205 4.973712 6.907288 2.506103 5.190310 36 H 4.819702 3.961430 5.432217 3.116253 5.134222 37 H 3.893088 4.681888 7.064353 3.834960 5.915762 38 H 5.159806 4.537320 6.322836 0.973340 2.547311 39 H 6.417858 4.489265 4.494917 2.347515 3.911822 40 H 6.950553 2.580395 2.608046 5.832207 4.985488 41 H 8.324261 5.190448 2.589954 4.773590 5.426274 42 H 5.674315 2.965056 5.834145 4.872590 2.128720 43 H 2.451872 6.814862 11.087157 6.080689 6.626964 44 H 7.964930 5.994903 6.593046 4.683888 3.127289 45 H 4.425597 8.703524 12.638372 6.989387 8.069727 46 H 4.903154 7.429032 10.097020 3.920013 6.111351 47 H 6.776310 10.866629 14.499142 8.468265 9.795821 48 H 7.116034 9.895877 12.363540 6.198619 8.278629 6 7 8 9 10 6 N 0.000000 7 N 5.223214 0.000000 8 N 7.046934 2.253966 0.000000 9 N 7.614295 10.952214 13.042280 0.000000 10 C 3.211709 2.970009 4.411940 10.371296 0.000000 11 C 2.487817 4.469242 5.834309 10.045476 1.555651 12 C 3.587126 2.427380 3.601532 10.452275 1.547717 13 C 4.647116 3.294489 4.151135 11.795443 1.531810 14 C 2.991774 5.402365 6.896310 10.060869 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534197 16 C 5.513735 4.081591 4.241381 12.908628 2.561756 17 C 5.450166 3.621608 4.528106 12.159086 2.551089 18 C 1.380554 6.096121 7.849053 6.862728 4.403861 19 C 6.839339 4.972237 4.701321 14.199102 3.854723 20 C 6.787394 4.590338 4.962818 13.509889 3.842218 21 C 6.098017 2.198853 1.322498 12.508989 3.526196 22 C 2.315602 6.491686 7.944682 7.762487 4.759481 23 C 7.360847 5.159132 5.023243 14.444960 4.320940 24 C 2.460231 6.870955 8.786209 5.387843 5.524906 25 C 6.530388 1.322039 1.355434 12.104147 4.072654 26 C 3.739472 8.069612 9.897479 4.831486 6.813939 27 C 2.841037 6.692271 8.788994 4.832756 5.585338 28 C 4.877478 8.960685 10.877297 3.508941 7.919114 29 C 4.225324 7.738640 9.875921 3.509230 6.886080 30 C 5.070406 8.811874 10.866667 2.596025 7.949324 31 C 6.474458 9.970778 12.051276 1.157967 9.279323 32 H 3.328553 4.934364 5.913741 10.940663 2.140959 33 H 3.029916 2.720543 4.205143 9.479794 2.159223 34 H 3.991344 3.302339 3.914612 11.058601 2.200557 35 H 2.749356 5.335502 7.093313 9.268021 2.809227 36 H 4.031436 5.490578 6.787803 11.021995 2.768253 37 H 3.215789 6.408759 7.849083 10.085441 3.494241 38 H 3.796410 2.055597 4.153761 9.735450 1.936663 39 H 5.212442 3.579648 4.910912 11.445201 2.724057 40 H 7.582251 5.775338 5.182109 15.049417 4.715371 41 H 7.523892 5.205751 5.608555 13.909849 4.717778 42 H 6.396933 3.226252 2.154750 13.064598 3.916325 43 H 3.358377 7.322031 8.671742 7.725773 5.769958 44 H 7.264279 2.101882 2.150719 12.353665 4.910881 45 H 4.092169 8.462255 10.132070 5.636000 7.099727 46 H 2.467989 5.925896 8.084938 5.652460 4.800923 47 H 5.842491 9.918319 11.772704 3.488053 8.900769 48 H 4.860682 7.885823 10.086274 3.488010 7.220000 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061488 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845130 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420318 5.879356 4.269422 2.216284 19 C 4.441565 4.372761 2.449539 4.858503 5.828232 20 C 4.721718 4.817099 2.436700 4.643154 6.143973 21 C 4.797852 2.528162 3.431149 6.003465 5.391946 22 C 3.914168 4.502744 6.160764 4.777122 2.434822 23 C 5.056457 5.074943 2.789130 5.164619 6.511821 24 C 4.939292 5.566493 7.018203 5.311189 3.584967 25 C 5.598211 3.473441 4.010617 6.515595 6.179347 26 C 6.158894 6.712910 8.315879 6.568162 4.720256 27 C 5.223221 5.816106 7.022146 5.362485 4.126420 28 C 7.353571 7.851393 9.420738 7.641899 5.971161 29 C 6.586491 7.097376 8.296142 6.629246 5.512086 30 C 7.536130 8.018067 9.411332 7.667391 6.300801 31 C 8.920027 9.355732 10.719819 8.979327 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721355 1.089914 2.897965 4.203898 3.029678 35 H 2.159930 4.169749 3.512964 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749633 39 H 3.732504 3.917612 2.133169 3.573575 4.907363 40 H 5.160209 5.044359 3.426038 5.651293 6.478718 41 H 5.602444 5.736750 3.423540 5.338563 6.998338 42 H 4.941582 2.861129 3.751510 6.230573 5.525940 43 H 4.949066 5.360522 7.157286 5.826012 3.494441 44 H 6.457825 4.456508 4.797957 7.242706 7.037474 45 H 6.334233 6.884696 8.582893 6.862494 4.839432 46 H 4.577709 5.205652 6.170101 4.620122 3.725575 47 H 8.291233 8.760319 10.408975 8.610941 6.866596 48 H 7.057952 7.533745 8.547106 6.969665 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767390 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400276 4.187312 6.864863 4.128044 4.807187 22 C 6.649515 7.246365 1.368322 8.004905 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908622 7.745530 1.475054 9.256214 9.116745 25 C 4.532538 4.156459 7.381289 5.129663 4.788946 26 C 9.123748 9.106414 2.508175 10.485424 10.473446 27 C 8.096039 7.515084 2.483990 9.392801 8.887791 28 C 10.319313 10.100444 3.778965 11.672528 11.478999 29 C 9.419330 8.686440 3.763419 10.697814 10.046577 30 C 10.451206 9.912550 4.266727 11.768527 11.285607 31 C 11.805137 11.138219 5.704769 13.107075 12.500006 32 H 2.765455 3.843350 4.315227 3.984448 4.807865 33 H 4.122917 4.471168 3.654316 5.449174 5.722864 34 H 2.942334 4.211024 4.673917 4.230575 5.211023 35 H 4.556165 3.776744 4.068853 5.573197 4.937099 36 H 3.387598 2.956002 5.334732 4.162759 3.802221 37 H 4.577962 4.587846 4.291166 5.535418 5.539268 38 H 3.963751 2.855139 4.915685 5.014315 4.169083 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333107 4.694764 7.089091 3.995693 5.206075 43 H 7.564732 8.281329 2.213398 8.911504 9.543468 44 H 5.406871 4.676017 8.122755 5.876323 5.191865 45 H 9.247599 9.498322 2.735502 10.612413 10.840039 46 H 7.326581 6.549365 2.672384 8.578581 7.911240 47 H 11.255766 11.134128 4.655525 12.617834 12.511309 48 H 9.758328 8.770118 4.633547 10.981276 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833164 0.000000 23 C 4.757428 8.824173 0.000000 24 C 7.927873 2.536966 9.767618 0.000000 25 C 2.091005 7.699693 5.218976 8.157907 0.000000 26 C 9.012312 3.023577 11.071410 1.401236 9.323891 27 C 8.091345 3.766467 9.712859 1.400757 7.972892 28 C 10.087354 4.405307 12.173982 2.421843 10.196524 29 C 9.271229 4.947953 10.947646 2.421763 8.973092 30 C 10.203558 5.203666 12.117463 2.791818 10.036432 31 C 11.465293 6.617548 13.394552 4.229876 11.154557 32 H 4.770393 4.231080 4.835996 5.697105 5.925030 33 H 3.246456 3.814678 6.102481 4.684888 3.888326 34 H 2.643254 4.438591 5.189352 5.964089 4.134463 35 H 6.320719 4.867873 5.699451 4.860004 6.509971 36 H 5.985849 5.798786 4.305967 6.373701 6.460860 37 H 6.875737 4.679306 5.931985 5.331548 7.535597 38 H 3.771419 5.620937 5.059964 5.619230 3.252221 39 H 4.683146 7.216722 3.372613 7.354127 4.242480 40 H 4.579183 8.521090 2.162894 9.984519 5.827205 41 H 5.644800 9.388119 2.141289 9.781827 5.304575 42 H 1.081180 6.856174 4.882334 8.266400 3.151920 43 H 7.552448 1.079887 9.794426 2.941806 8.485309 44 H 3.135258 8.549828 5.752520 8.770811 1.080467 45 H 9.158502 2.728226 11.316547 2.161789 9.692108 46 H 7.445077 4.029845 8.801548 2.146367 7.210250 47 H 10.962544 5.069660 13.168883 3.406335 11.133961 48 H 9.599495 5.890134 11.099450 3.406530 9.075943 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151108 8.075788 7.530085 8.391202 33 H 5.786667 4.960709 6.884698 6.204585 7.063399 34 H 6.995780 6.429962 8.227336 7.750877 8.559077 35 H 6.180105 4.658295 7.120047 5.841387 6.973965 36 H 7.649650 6.346176 8.706533 7.581251 8.675801 37 H 6.462093 5.534674 7.555438 6.775241 7.690943 38 H 6.958605 5.260810 7.820162 6.349992 7.554604 39 H 8.744966 6.944587 9.631065 8.024005 9.310149 40 H 11.155493 10.227879 12.390981 11.559721 12.575290 41 H 11.163002 9.422678 12.094963 10.502523 11.794155 42 H 9.281044 8.591540 10.435870 9.826245 10.682593 43 H 2.917278 4.303909 4.247982 5.302286 5.277674 44 H 9.943430 8.441770 10.715162 9.332848 10.435051 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388693 3.331488 0.000000 34 H 9.937561 2.564119 1.782712 0.000000 35 H 8.222557 3.061683 4.264264 4.697651 0.000000 36 H 9.960131 2.503630 4.746088 4.523809 1.777639 37 H 9.003552 2.488678 4.907939 4.832003 1.774801 38 H 8.734638 4.038609 2.564731 3.506023 3.447964 39 H 10.467104 4.296940 4.513388 4.671073 3.444028 40 H 13.940327 4.520143 6.127556 4.696906 6.459983 41 H 12.944513 5.781683 6.577701 6.218660 5.487905 42 H 11.991116 4.678806 3.637617 2.535338 6.706587 43 H 6.619903 5.167465 4.629955 5.200445 5.930454 44 H 11.464926 6.865114 4.777785 5.186223 7.124156 45 H 4.587563 6.826807 5.993571 7.001202 6.635687 46 H 4.601497 5.589839 4.455360 5.929101 3.817653 47 H 2.673790 8.951769 7.780603 9.068246 8.134863 48 H 2.673132 8.066141 6.689217 8.290334 6.069919 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799586 0.000000 39 H 3.088040 4.628123 2.393978 0.000000 40 H 4.983754 6.205702 5.989701 4.955669 0.000000 41 H 4.457550 6.227714 4.728974 2.502537 4.297242 42 H 6.207364 6.992188 4.582396 5.347796 4.209577 43 H 6.843343 5.656723 6.599120 8.271678 9.361414 44 H 7.147116 8.296638 3.769570 4.604000 6.602419 45 H 7.950006 6.661737 7.479981 9.249008 11.194639 46 H 5.529069 4.944634 4.338219 5.922150 9.465309 47 H 9.687207 8.461156 8.854972 10.690892 13.299177 48 H 7.836189 7.198874 6.441470 8.002404 11.899772 41 42 43 44 45 41 H 0.000000 42 H 6.129728 0.000000 43 H 10.430331 7.506883 0.000000 44 H 5.508106 4.168238 9.338741 0.000000 45 H 11.601070 9.305330 2.268894 10.390945 0.000000 46 H 8.400477 8.012682 4.772818 7.647636 4.294946 47 H 13.148241 11.264274 4.704694 11.663031 2.461865 48 H 10.447021 10.245204 6.322067 9.321033 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873205548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3323 2999. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000597 -0.000003189 -0.000001938 2 9 0.000000403 -0.000002418 -0.000000335 3 9 -0.000000194 0.000001275 0.000000231 4 8 -0.000000264 0.000001424 0.000000620 5 7 -0.000000034 -0.000001248 0.000002983 6 7 0.000000273 -0.000000197 -0.000001453 7 7 -0.000000227 0.000000184 0.000003852 8 7 -0.000000039 -0.000001204 0.000005085 9 7 -0.000000263 0.000002793 -0.000000643 10 6 0.000000028 0.000000023 0.000000227 11 6 0.000000162 -0.000000440 -0.000001606 12 6 0.000000142 -0.000001380 0.000001381 13 6 -0.000000060 0.000000345 0.000000280 14 6 0.000000005 0.000001013 -0.000002782 15 6 0.000000094 -0.000001104 -0.000001580 16 6 0.000000084 -0.000000911 -0.000000094 17 6 -0.000000360 0.000001933 0.000000399 18 6 0.000000425 -0.000001142 -0.000001464 19 6 0.000000088 -0.000000597 -0.000000142 20 6 -0.000000401 0.000002240 0.000000493 21 6 0.000000111 -0.000001923 0.000003683 22 6 0.000000543 -0.000002692 -0.000001925 23 6 -0.000000151 0.000000951 0.000000329 24 6 0.000000014 -0.000000336 -0.000001399 25 6 -0.000000488 0.000000119 0.000005140 26 6 0.000000265 -0.000001150 -0.000001724 27 6 -0.000000089 0.000001350 -0.000000775 28 6 0.000000245 -0.000000299 -0.000001766 29 6 -0.000000143 0.000002148 -0.000000467 30 6 0.000000019 0.000001327 -0.000001010 31 6 -0.000000761 0.000001954 -0.000000530 32 1 0.000000351 -0.000001425 -0.000002026 33 1 0.000000120 -0.000001413 0.000001582 34 1 0.000000350 -0.000002591 0.000000905 35 1 -0.000000158 0.000002012 -0.000002408 36 1 -0.000000068 0.000001482 -0.000002797 37 1 0.000000153 0.000000658 -0.000004044 38 1 -0.000000352 0.000001569 0.000001825 39 1 -0.000000484 0.000002906 0.000000660 40 1 0.000000289 -0.000001604 -0.000000280 41 1 -0.000000585 0.000003477 0.000000687 42 1 0.000000290 -0.000003153 0.000003236 43 1 0.000000694 -0.000003727 -0.000001878 44 1 -0.000000528 0.000001022 0.000006043 45 1 0.000000509 -0.000002442 -0.000002110 46 1 -0.000000279 0.000002010 -0.000000541 47 1 0.000000220 -0.000001047 -0.000001776 48 1 -0.000000547 0.000003416 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000078 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 75 142 DE= -4.55D-12 DEPred=-7.46D-12 R= 6.09D-01 Trust test= 6.09D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00114 0.00282 0.00405 0.00508 0.00607 Eigenvalues --- 0.00698 0.00959 0.01356 0.01520 0.01542 Eigenvalues --- 0.01641 0.01842 0.01958 0.02090 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02266 Eigenvalues --- 0.02273 0.02282 0.02288 0.02320 0.02501 Eigenvalues --- 0.02531 0.02756 0.02805 0.03069 0.04130 Eigenvalues --- 0.04917 0.05219 0.05344 0.05640 0.05717 Eigenvalues --- 0.05750 0.05864 0.06949 0.07121 0.07379 Eigenvalues --- 0.07890 0.08509 0.08803 0.09291 0.12410 Eigenvalues --- 0.14715 0.15028 0.15481 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17702 0.19656 0.20849 0.21326 0.22042 Eigenvalues --- 0.22522 0.22752 0.23319 0.23929 0.24129 Eigenvalues --- 0.24304 0.24617 0.24929 0.24986 0.25239 Eigenvalues --- 0.25326 0.25882 0.25998 0.27161 0.28047 Eigenvalues --- 0.28596 0.29217 0.29765 0.31169 0.31778 Eigenvalues --- 0.32719 0.33946 0.34195 0.34315 0.34573 Eigenvalues --- 0.34580 0.34685 0.34804 0.35215 0.35322 Eigenvalues --- 0.35473 0.35538 0.35561 0.35600 0.35663 Eigenvalues --- 0.35725 0.35774 0.36004 0.36111 0.36551 Eigenvalues --- 0.37057 0.40595 0.41368 0.42396 0.42717 Eigenvalues --- 0.43143 0.43583 0.44632 0.45959 0.46425 Eigenvalues --- 0.46846 0.47148 0.47367 0.47583 0.47693 Eigenvalues --- 0.48117 0.49884 0.50176 0.50575 0.52681 Eigenvalues --- 0.52926 0.53333 0.55077 0.56583 0.60978 Eigenvalues --- 0.63998 0.67500 1.30346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.49815878D-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: 0.20642 0.79358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 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3.14010 D98 -0.00081 -0.00000 -0.00000 0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 0.00000 -3.13327 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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 0.000019 0.000004 NO Predicted change in Energy=-4.134205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554415 2.612617 2 9 0 -3.554104 -0.918748 1.742607 3 9 0 -6.940547 -0.985276 -1.485644 4 8 0 -0.784114 0.303304 -1.225331 5 7 0 -2.199462 2.004267 0.782241 6 7 0 1.568148 -1.038741 0.239117 7 7 0 -1.991283 2.741560 -0.328082 8 7 0 -3.824342 3.467294 0.764425 9 7 0 8.693691 0.786811 -1.728492 10 6 0 -1.506139 -0.181089 -0.119025 11 6 0 -0.868132 -1.540065 0.288631 12 6 0 -1.384157 0.833178 1.043649 13 6 0 -2.976525 -0.398001 -0.489640 14 6 0 -0.782424 -2.491878 -0.907150 15 6 0 0.497501 -1.352358 0.898677 16 6 0 -3.934370 -0.761366 0.455052 17 6 0 -3.421657 -0.240911 -1.802849 18 6 0 2.667397 -0.934175 1.067758 19 6 0 -5.270293 -0.964681 0.156692 20 6 0 -4.753943 -0.436100 -2.156026 21 6 0 -3.301357 2.439528 1.411870 22 6 0 2.413732 -1.176036 2.390430 23 6 0 -5.653381 -0.794675 -1.165168 24 6 0 3.971995 -0.574264 0.481012 25 6 0 -2.989388 3.607825 -0.294020 26 6 0 5.156439 -0.667292 1.223912 27 6 0 4.031438 -0.129804 -0.846031 28 6 0 6.373266 -0.316088 0.661468 29 6 0 5.243947 0.222398 -1.419620 30 6 0 6.418296 0.131046 -0.664587 31 6 0 7.678712 0.494299 -1.254003 32 1 0 -1.521196 -1.971809 1.054348 33 1 0 -0.339199 1.142126 1.125805 34 1 0 -1.713613 0.407244 1.991252 35 1 0 -0.121855 -2.073024 -1.666958 36 1 0 -1.771676 -2.649998 -1.342626 37 1 0 -0.383977 -3.456957 -0.587172 38 1 0 -1.023637 1.239218 -1.344007 39 1 0 -2.696365 0.033121 -2.559919 40 1 0 -5.980226 -1.242332 0.925499 41 1 0 -5.096636 -0.315151 -3.176439 42 1 0 -3.668928 1.986825 2.322311 43 1 0 3.092682 -1.145371 3.229622 44 1 0 -3.111377 4.364563 -1.055515 45 1 0 5.134141 -1.028104 2.246452 46 1 0 3.113991 -0.062458 -1.418665 47 1 0 7.288001 -0.391226 1.238454 48 1 0 5.287291 0.568602 -2.446154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533271 4.239683 6.295226 0.000000 5 N 4.974406 3.361752 6.046367 2.987780 0.000000 6 N 2.561299 5.339696 8.681909 3.078771 4.873373 7 N 5.886125 4.486427 6.302735 2.864857 1.348984 8 N 7.043144 4.501915 5.882084 4.817981 2.186549 9 N 9.345891 12.843907 15.736221 9.503459 11.244855 10 C 3.802853 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569208 2.875145 6.370053 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144654 6.366081 2.813234 5.007730 15 C 1.744948 4.161218 7.819481 2.982475 4.307446 16 C 5.222680 1.351728 3.585183 3.725765 3.281110 17 C 6.218363 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258014 9.941583 4.324643 5.692300 19 C 6.533476 2.337207 2.342529 4.862466 4.316939 20 C 7.371676 4.107543 2.352072 4.143966 4.595017 21 C 5.818014 3.383975 5.776554 4.225494 1.341662 22 C 1.715563 6.008406 10.127333 5.048603 5.829422 23 C 7.477914 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638879 11.095956 5.128578 6.695256 25 C 7.008526 4.995660 6.174803 4.080494 2.086557 26 C 4.699586 8.729596 12.400802 6.498540 7.838468 27 C 4.972452 8.053815 11.023855 4.849844 6.784515 28 C 6.074762 10.004237 13.502427 7.427769 8.882022 29 C 6.290036 9.418472 12.244376 6.031734 7.964145 30 C 6.756562 10.312392 13.430525 7.226259 8.936892 31 C 8.190393 11.711214 14.695766 8.465029 10.198265 32 H 2.790081 2.390680 6.065819 3.303992 4.042680 33 H 3.267985 3.868238 7.411025 2.535628 2.078918 34 H 3.213938 2.281992 6.430300 3.349803 2.061125 35 H 4.399204 4.973713 6.907288 2.506103 5.190311 36 H 4.819701 3.961431 5.432217 3.116253 5.134223 37 H 3.893085 4.681888 7.064352 3.834960 5.915762 38 H 5.159809 4.537320 6.322836 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911823 40 H 6.950552 2.580395 2.608046 5.832207 4.985489 41 H 8.324261 5.190448 2.589954 4.773590 5.426275 42 H 5.674316 2.965063 5.834157 4.872593 2.128720 43 H 2.451873 6.814862 11.087157 6.080692 6.626967 44 H 7.964934 5.994904 6.593051 4.683889 3.127289 45 H 4.425598 8.703529 12.638373 6.989397 8.069754 46 H 4.903153 7.429022 10.097020 3.919997 6.111311 47 H 6.776311 10.866632 14.499144 8.468273 9.795840 48 H 7.116032 9.895868 12.363541 6.198609 8.278596 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046932 2.253966 0.000000 9 N 7.614295 10.952208 13.042268 0.000000 10 C 3.211708 2.970008 4.411943 10.371294 0.000000 11 C 2.487817 4.469241 5.834312 10.045476 1.555651 12 C 3.587124 2.427380 3.601532 10.452269 1.547717 13 C 4.647116 3.294488 4.151142 11.795443 1.531810 14 C 2.991776 5.402364 6.896314 10.060873 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513735 4.081590 4.241389 12.908627 2.561756 17 C 5.450166 3.621608 4.528116 12.159088 2.551089 18 C 1.380554 6.096122 7.849051 6.862727 4.403861 19 C 6.839338 4.972236 4.701331 14.199102 3.854723 20 C 6.787394 4.590337 4.962830 13.509891 3.842218 21 C 6.098015 2.198852 1.322498 12.508978 3.526199 22 C 2.315602 6.491690 7.944682 7.762485 4.759482 23 C 7.360847 5.159131 5.023255 14.444961 4.320940 24 C 2.460231 6.870955 8.786204 5.387842 5.524906 25 C 6.530387 1.322039 1.355434 12.104138 4.072655 26 C 3.739470 8.069628 9.897492 4.831486 6.813943 27 C 2.841040 6.692247 8.788967 4.832756 5.585331 28 C 4.877476 8.960698 10.877306 3.508941 7.919117 29 C 4.225326 7.738617 9.875893 3.509230 6.886074 30 C 5.070406 8.811870 10.866658 2.596025 7.949323 31 C 6.474458 9.970773 12.051265 1.157967 9.279321 32 H 3.328553 4.934363 5.913744 10.940663 2.140959 33 H 3.029913 2.720544 4.205142 9.479787 2.159223 34 H 3.991341 3.302339 3.914612 11.058596 2.200556 35 H 2.749358 5.335501 7.093317 9.268025 2.809227 36 H 4.031437 5.490576 6.787809 11.021999 2.768253 37 H 3.215791 6.408758 7.849087 10.085447 3.494241 38 H 3.796410 2.055596 4.153763 9.735449 1.936663 39 H 5.212443 3.579648 4.910920 11.445204 2.724057 40 H 7.582250 5.775338 5.182119 15.049416 4.715371 41 H 7.523892 5.205751 5.608567 13.909853 4.717778 42 H 6.396930 3.226252 2.154750 13.064586 3.916328 43 H 3.358377 7.322035 8.671741 7.725771 5.769959 44 H 7.264278 2.101882 2.150719 12.353657 4.910882 45 H 4.092165 8.462285 10.132098 5.636000 7.099734 46 H 2.467995 5.925851 8.084892 5.652460 4.800910 47 H 5.842488 9.918342 11.772724 3.488053 8.900775 48 H 4.860685 7.885786 10.086232 3.488010 7.219990 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420317 5.879356 4.269422 2.216284 19 C 4.441565 4.372761 2.449539 4.858503 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797855 2.528162 3.431156 6.003469 5.391946 22 C 3.914168 4.502746 6.160764 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164619 6.511821 24 C 4.939293 5.566491 7.018203 5.311190 3.584966 25 C 5.598212 3.473441 4.010620 6.515596 6.179347 26 C 6.158891 6.712920 8.315882 6.568154 4.720254 27 C 5.223225 5.816089 7.022143 5.362499 4.126421 28 C 7.353569 7.851400 9.420741 7.641893 5.971159 29 C 6.586494 7.097359 8.296139 6.629259 5.512088 30 C 7.536131 8.018063 9.411332 7.667395 6.300801 31 C 8.920028 9.355727 10.719819 8.979331 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721355 1.089914 2.897964 4.203897 3.029677 35 H 2.159930 4.169748 3.512964 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749634 39 H 3.732504 3.917612 2.133169 3.573575 4.907363 40 H 5.160209 5.044358 3.426037 5.651293 6.478717 41 H 5.602444 5.736751 3.423540 5.338562 6.998338 42 H 4.941586 2.861129 3.751518 6.230578 5.525940 43 H 4.949067 5.360524 7.157287 5.826012 3.494441 44 H 6.457826 4.456508 4.797960 7.242708 7.037475 45 H 6.334228 6.884716 8.582898 6.862476 4.839429 46 H 4.577716 5.205620 6.170094 4.620149 3.725578 47 H 8.291230 8.760333 10.408979 8.610930 6.866594 48 H 7.057957 7.533720 8.547100 6.969686 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767391 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400283 4.187320 6.864861 4.128053 4.807196 22 C 6.649514 7.246366 1.368322 8.004904 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908622 7.745531 1.475054 9.256214 9.116746 25 C 4.532541 4.156464 7.381289 5.129667 4.788952 26 C 9.123750 9.106417 2.508175 10.485425 10.473448 27 C 8.096035 7.515083 2.483990 9.392799 8.887791 28 C 10.319315 10.100448 3.778964 11.672529 11.479001 29 C 9.419326 8.686439 3.763419 10.697811 10.046578 30 C 10.451205 9.912552 4.266727 11.768527 11.285609 31 C 11.805136 11.138221 5.704769 13.107075 12.500008 32 H 2.765454 3.843349 4.315227 3.984446 4.807863 33 H 4.122917 4.471169 3.654315 5.449174 5.722864 34 H 2.942333 4.211024 4.673916 4.230574 5.211022 35 H 4.556166 3.776745 4.068854 5.573198 4.937099 36 H 3.387599 2.956001 5.334733 4.162760 3.802220 37 H 4.577962 4.587845 4.291166 5.535418 5.539267 38 H 3.963751 2.855140 4.915687 5.014315 4.169083 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400266 1.083194 42 H 3.333117 4.694773 7.089088 3.995705 5.206086 43 H 7.564731 8.281330 2.213397 8.911503 9.543469 44 H 5.406873 4.676021 8.122755 5.876326 5.191870 45 H 9.247603 9.498326 2.735501 10.612415 10.840041 46 H 7.326574 6.549362 2.672384 8.578576 7.911238 47 H 11.255769 11.134132 4.655525 12.617837 12.511312 48 H 9.758322 8.770116 4.633547 10.981273 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833164 0.000000 23 C 4.757437 8.824173 0.000000 24 C 7.927868 2.536965 9.767618 0.000000 25 C 2.091005 7.699695 5.218981 8.157904 0.000000 26 C 9.012324 3.023579 11.071411 1.401236 9.323907 27 C 8.091320 3.766464 9.712858 1.400757 7.972865 28 C 10.087361 4.405307 12.173984 2.421843 10.196536 29 C 9.271205 4.947951 10.947646 2.421763 8.973066 30 C 10.203550 5.203665 12.117464 2.791818 10.036426 31 C 11.465283 6.617547 13.394553 4.229876 11.154549 32 H 4.770397 4.231079 4.835994 5.697105 5.925031 33 H 3.246454 3.814680 6.102481 4.684886 3.888325 34 H 2.643254 4.438592 5.189351 5.964086 4.134463 35 H 6.320723 4.867872 5.699452 4.860006 6.509973 36 H 5.985854 5.798785 4.305967 6.373703 6.460863 37 H 6.875741 4.679304 5.931985 5.331550 7.535599 38 H 3.771420 5.620941 5.059964 5.619230 3.252222 39 H 4.683153 7.216724 3.372613 7.354128 4.242484 40 H 4.579191 8.521089 2.162894 9.984518 5.827208 41 H 5.644809 9.388120 2.141289 9.781828 5.304581 42 H 1.081180 6.856172 4.882346 8.266395 3.151920 43 H 7.552447 1.079888 9.794426 2.941805 8.485311 44 H 3.135258 8.549831 5.752525 8.770810 1.080467 45 H 9.158527 2.728230 11.316548 2.161789 9.692139 46 H 7.445035 4.029842 8.801546 2.146367 7.210204 47 H 10.962561 5.069662 13.168885 3.406335 11.133985 48 H 9.599458 5.890131 11.099449 3.406530 9.075901 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151111 8.075785 7.530088 8.391202 33 H 5.786680 4.960686 6.884707 6.204564 7.063394 34 H 6.995788 6.429946 8.227342 7.750862 8.559072 35 H 6.180097 4.658311 7.120041 5.841401 6.973969 36 H 7.649642 6.346189 8.706527 7.581264 8.675805 37 H 6.462079 5.534695 7.555428 6.775261 7.690948 38 H 6.958615 5.260797 7.820171 6.349981 7.554603 39 H 8.744969 6.944587 9.631069 8.024006 9.310151 40 H 11.155494 10.227876 12.390981 11.559718 12.575289 41 H 11.163004 9.422680 12.094966 10.502526 11.794158 42 H 9.281052 8.591516 10.435875 9.826220 10.682583 43 H 2.917281 4.303904 4.247983 5.302282 5.277671 44 H 9.943447 8.441743 10.715176 9.332822 10.435045 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388687 3.331488 0.000000 34 H 9.937556 2.564119 1.782712 0.000000 35 H 8.222561 3.061683 4.264264 4.697650 0.000000 36 H 9.960135 2.503630 4.746087 4.523808 1.777639 37 H 9.003557 2.488678 4.907938 4.832003 1.774801 38 H 8.734637 4.038609 2.564732 3.506023 3.447964 39 H 10.467107 4.296939 4.513389 4.671073 3.444028 40 H 13.940326 4.520142 6.127556 4.696905 6.459984 41 H 12.944516 5.781682 6.577702 6.218660 5.487905 42 H 11.991105 4.678810 3.637615 2.535337 6.706591 43 H 6.619900 5.167465 4.629957 5.200447 5.930454 44 H 11.464919 6.865115 4.777785 5.186223 7.124158 45 H 4.587563 6.826801 5.993597 7.001220 6.635670 46 H 4.601497 5.589845 4.455319 5.929073 3.817685 47 H 2.673790 8.951765 7.780620 9.068258 8.134852 48 H 2.673132 8.066145 6.689186 8.290311 6.069942 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799586 0.000000 39 H 3.088038 4.628122 2.393978 0.000000 40 H 4.983754 6.205702 5.989701 4.955669 0.000000 41 H 4.457549 6.227713 4.728974 2.502537 4.297242 42 H 6.207371 6.992193 4.582398 5.347804 4.209588 43 H 6.843342 5.656722 6.599123 8.271680 9.361413 44 H 7.147118 8.296640 3.769571 4.604004 6.602422 45 H 7.949989 6.661709 7.479998 9.249012 11.194640 46 H 5.529094 4.944672 4.338190 5.922147 9.465304 47 H 9.687196 8.461138 8.854986 10.690897 13.299179 48 H 7.836210 7.198904 6.441449 8.002403 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129738 0.000000 43 H 10.430332 7.506880 0.000000 44 H 5.508112 4.168238 9.338744 0.000000 45 H 11.601071 9.305353 2.268905 10.390978 0.000000 46 H 8.400477 8.012643 4.772812 7.647588 4.294946 47 H 13.148244 11.264288 4.704698 11.663057 2.461866 48 H 10.447023 10.245169 6.322060 9.320989 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871521538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3456 3298. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000635 -0.000003179 -0.000001981 2 9 0.000000394 -0.000002421 -0.000000337 3 9 -0.000000214 0.000001266 0.000000240 4 8 -0.000000269 0.000001436 0.000000652 5 7 0.000000025 -0.000001145 0.000003013 6 7 0.000000045 -0.000000219 -0.000001475 7 7 -0.000000220 0.000000257 0.000003878 8 7 -0.000000149 -0.000001260 0.000005076 9 7 -0.000000419 0.000002730 -0.000000583 10 6 -0.000000031 -0.000000010 0.000000180 11 6 0.000000154 -0.000000421 -0.000001601 12 6 0.000000126 -0.000001418 0.000001409 13 6 -0.000000082 0.000000370 0.000000129 14 6 0.000000017 0.000001013 -0.000002806 15 6 0.000000342 -0.000001059 -0.000001613 16 6 0.000000143 -0.000000889 -0.000000076 17 6 -0.000000301 0.000001925 0.000000516 18 6 0.000000171 -0.000001162 -0.000001579 19 6 0.000000137 -0.000000624 -0.000000007 20 6 -0.000000380 0.000002251 0.000000493 21 6 0.000000073 -0.000002023 0.000003704 22 6 0.000000543 -0.000002756 -0.000001686 23 6 -0.000000187 0.000000980 0.000000160 24 6 0.000000194 -0.000000305 -0.000001342 25 6 -0.000000378 0.000000100 0.000005098 26 6 0.000000380 -0.000001111 -0.000001651 27 6 -0.000000166 0.000001337 -0.000000912 28 6 0.000000110 -0.000000343 -0.000001500 29 6 -0.000000240 0.000002100 -0.000000594 30 6 -0.000000137 0.000001281 -0.000000974 31 6 -0.000000280 0.000002119 -0.000000737 32 1 0.000000352 -0.000001424 -0.000002019 33 1 0.000000117 -0.000001421 0.000001565 34 1 0.000000360 -0.000002576 0.000000918 35 1 -0.000000169 0.000002004 -0.000002391 36 1 -0.000000048 0.000001484 -0.000002790 37 1 0.000000147 0.000000668 -0.000004047 38 1 -0.000000348 0.000001540 0.000001823 39 1 -0.000000506 0.000002907 0.000000676 40 1 0.000000255 -0.000001616 -0.000000270 41 1 -0.000000594 0.000003481 0.000000693 42 1 0.000000292 -0.000003134 0.000003222 43 1 0.000000704 -0.000003732 -0.000001877 44 1 -0.000000534 0.000001036 0.000006044 45 1 0.000000490 -0.000002365 -0.000002128 46 1 -0.000000283 0.000001942 -0.000000552 47 1 0.000000255 -0.000000978 -0.000001758 48 1 -0.000000526 0.000003364 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001653 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 0.000000023 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 75 143 DE= -2.96D-11 DEPred=-4.13D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00281 0.00405 0.00513 0.00609 Eigenvalues --- 0.00694 0.00956 0.01351 0.01519 0.01538 Eigenvalues --- 0.01641 0.01842 0.01957 0.02089 0.02110 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02286 0.02320 0.02501 Eigenvalues --- 0.02528 0.02755 0.02807 0.03078 0.04128 Eigenvalues --- 0.04911 0.05220 0.05344 0.05640 0.05717 Eigenvalues --- 0.05750 0.05867 0.06942 0.07124 0.07347 Eigenvalues --- 0.07876 0.08506 0.08766 0.09274 0.12398 Eigenvalues --- 0.14623 0.14910 0.15461 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16027 0.16059 0.16098 0.16356 0.17286 Eigenvalues --- 0.17665 0.19553 0.20815 0.21202 0.22043 Eigenvalues --- 0.22510 0.22752 0.23313 0.23932 0.24121 Eigenvalues --- 0.24301 0.24609 0.24927 0.24985 0.25238 Eigenvalues --- 0.25326 0.25871 0.25995 0.27161 0.28026 Eigenvalues --- 0.28482 0.29210 0.29758 0.31168 0.31742 Eigenvalues --- 0.32704 0.33946 0.34189 0.34308 0.34573 Eigenvalues --- 0.34580 0.34685 0.34799 0.35184 0.35321 Eigenvalues --- 0.35473 0.35537 0.35549 0.35596 0.35663 Eigenvalues --- 0.35724 0.35772 0.36004 0.36111 0.36534 Eigenvalues --- 0.37045 0.40504 0.41074 0.42359 0.42614 Eigenvalues --- 0.43120 0.43544 0.44580 0.45942 0.46414 Eigenvalues --- 0.46845 0.47084 0.47368 0.47578 0.47677 Eigenvalues --- 0.48106 0.49887 0.50064 0.50446 0.52676 Eigenvalues --- 0.52924 0.53313 0.55077 0.56576 0.60861 Eigenvalues --- 0.63987 0.67278 1.30318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.18716270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.82525 0.17475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 -0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 -0.00000 0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 -0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 -0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 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0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.896539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554407 2.612619 2 9 0 -3.554106 -0.918754 1.742605 3 9 0 -6.940544 -0.985277 -1.485651 4 8 0 -0.784113 0.303310 -1.225325 5 7 0 -2.199468 2.004267 0.782246 6 7 0 1.568149 -1.038740 0.239118 7 7 0 -1.991285 2.741564 -0.328074 8 7 0 -3.824354 3.467286 0.764423 9 7 0 8.693694 0.786797 -1.728500 10 6 0 -1.506139 -0.181086 -0.119021 11 6 0 -0.868130 -1.540062 0.288633 12 6 0 -1.384161 0.833179 1.043654 13 6 0 -2.976524 -0.398000 -0.489640 14 6 0 -0.782422 -2.491874 -0.907148 15 6 0 0.497502 -1.352354 0.898678 16 6 0 -3.934370 -0.761369 0.455050 17 6 0 -3.421655 -0.240906 -1.802849 18 6 0 2.667399 -0.934172 1.067759 19 6 0 -5.270292 -0.964685 0.156688 20 6 0 -4.753940 -0.436096 -2.156029 21 6 0 -3.301369 2.439521 1.411870 22 6 0 2.413734 -1.176029 2.390431 23 6 0 -5.653378 -0.794675 -1.165173 24 6 0 3.971997 -0.574265 0.481011 25 6 0 -2.989395 3.607824 -0.294016 26 6 0 5.156441 -0.667288 1.223912 27 6 0 4.031440 -0.129811 -0.846034 28 6 0 6.373268 -0.316087 0.661466 29 6 0 5.243950 0.222387 -1.419625 30 6 0 6.418299 0.131039 -0.664591 31 6 0 7.678715 0.494288 -1.254009 32 1 0 -1.521195 -1.971807 1.054350 33 1 0 -0.339204 1.142129 1.125813 34 1 0 -1.713618 0.407244 1.991256 35 1 0 -0.121854 -2.073017 -1.666957 36 1 0 -1.771674 -2.649995 -1.342624 37 1 0 -0.383973 -3.456952 -0.587171 38 1 0 -1.023635 1.239225 -1.343999 39 1 0 -2.696362 0.033130 -2.559917 40 1 0 -5.980226 -1.242339 0.925492 41 1 0 -5.096632 -0.315144 -3.176441 42 1 0 -3.668944 1.986815 2.322306 43 1 0 3.092684 -1.145362 3.229623 44 1 0 -3.111383 4.364564 -1.055510 45 1 0 5.134142 -1.028094 2.246454 46 1 0 3.113993 -0.062469 -1.418669 47 1 0 7.288003 -0.391223 1.238454 48 1 0 5.287295 0.568585 -2.446160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533268 4.239683 6.295226 0.000000 5 N 4.974403 3.361754 6.046365 2.987780 0.000000 6 N 2.561299 5.339698 8.681909 3.078770 4.873379 7 N 5.886121 4.486430 6.302737 2.864858 1.348984 8 N 7.043143 4.501914 5.882074 4.817978 2.186549 9 N 9.345892 12.843912 15.736220 9.503461 11.244868 10 C 3.802851 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569206 2.875146 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827083 14 C 3.953732 4.144650 6.366079 2.813235 5.007729 15 C 1.744948 4.161220 7.819482 2.982474 4.307448 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218363 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258017 9.941583 4.324642 5.692305 19 C 6.533478 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595015 21 C 5.818014 3.383974 5.776544 4.225491 1.341662 22 C 1.715563 6.008409 10.127335 5.048600 5.829423 23 C 7.477916 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638882 11.095956 5.128577 6.695263 25 C 7.008523 4.995662 6.174800 4.080493 2.086557 26 C 4.699586 8.729600 12.400802 6.498538 7.838474 27 C 4.972452 8.053819 11.023854 4.849846 6.784527 28 C 6.074763 10.004241 13.502426 7.427768 8.882029 29 C 6.290036 9.418476 12.244374 6.031736 7.964158 30 C 6.756562 10.312396 13.430524 7.226260 8.936902 31 C 8.190393 11.711219 14.695764 8.465031 10.198277 32 H 2.790082 2.390678 6.065821 3.303992 4.042679 33 H 3.267980 3.868238 7.411025 2.535628 2.078918 34 H 3.213938 2.281993 6.430299 3.349802 2.061125 35 H 4.399206 4.973709 6.907284 2.506104 5.190310 36 H 4.819702 3.961426 5.432215 3.116256 5.134222 37 H 3.893088 4.681885 7.064352 3.834961 5.915762 38 H 5.159805 4.537321 6.322838 0.973340 2.547311 39 H 6.417859 4.489265 4.494917 2.347515 3.911820 40 H 6.950555 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674318 2.965059 5.834144 4.872590 2.128720 43 H 2.451873 6.814865 11.087159 6.080688 6.626967 44 H 7.964930 5.994906 6.593049 4.683888 3.127289 45 H 4.425598 8.703532 12.638374 6.989394 8.069756 46 H 4.903153 7.429026 10.097018 3.920001 6.111325 47 H 6.776311 10.866636 14.499144 8.468272 9.795846 48 H 7.116032 9.895873 12.363539 6.198612 8.278611 6 7 8 9 10 6 N 0.000000 7 N 5.223216 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952219 13.042286 0.000000 10 C 3.211710 2.970009 4.411940 10.371298 0.000000 11 C 2.487817 4.469242 5.834310 10.045476 1.555651 12 C 3.587129 2.427380 3.601532 10.452279 1.547717 13 C 4.647117 3.294489 4.151135 11.795444 1.531810 14 C 2.991774 5.402365 6.896310 10.060869 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513736 4.081593 4.241384 12.908629 2.561756 17 C 5.450166 3.621608 4.528106 12.159086 2.551089 18 C 1.380554 6.096124 7.849058 6.862727 4.403862 19 C 6.839339 4.972239 4.701324 14.199103 3.854723 20 C 6.787394 4.590338 4.962818 13.509889 3.842218 21 C 6.098021 2.198852 1.322498 12.508995 3.526196 22 C 2.315602 6.491687 7.944685 7.762485 4.759482 23 C 7.360847 5.159133 5.023245 14.444961 4.320940 24 C 2.460231 6.870959 8.786214 5.387842 5.524908 25 C 6.530390 1.322039 1.355434 12.104152 4.072654 26 C 3.739470 8.069630 9.897501 4.831486 6.813944 27 C 2.841040 6.692257 8.788981 4.832755 5.585335 28 C 4.877476 8.960702 10.877317 3.508941 7.919119 29 C 4.225326 7.738629 9.875909 3.509230 6.886078 30 C 5.070406 8.811878 10.866672 2.596025 7.949326 31 C 6.474458 9.970783 12.051281 1.157967 9.279324 32 H 3.328553 4.934364 5.913741 10.940663 2.140959 33 H 3.029920 2.720542 4.205143 9.479800 2.159224 34 H 3.991348 3.302339 3.914612 11.058607 2.200556 35 H 2.749356 5.335502 7.093312 9.268022 2.809226 36 H 4.031435 5.490579 6.787804 11.021995 2.768253 37 H 3.215787 6.408759 7.849083 10.085439 3.494241 38 H 3.796410 2.055596 4.153761 9.735452 1.936663 39 H 5.212442 3.579647 4.910910 11.445202 2.724058 40 H 7.582251 5.775341 5.182113 15.049418 4.715371 41 H 7.523891 5.205751 5.608554 13.909849 4.717778 42 H 6.396937 3.226252 2.154750 13.064604 3.916325 43 H 3.358377 7.322032 8.671745 7.725771 5.769958 44 H 7.264281 2.101882 2.150719 12.353670 4.910881 45 H 4.092165 8.462283 10.132104 5.636000 7.099734 46 H 2.467994 5.925865 8.084908 5.652460 4.800914 47 H 5.842489 9.918344 11.772734 3.488052 8.900776 48 H 4.860684 7.885801 10.086251 3.488010 7.219995 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420322 5.879357 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858500 5.828232 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797853 2.528162 3.431150 6.003465 5.391948 22 C 3.914168 4.502747 6.160765 4.777122 2.434822 23 C 5.056456 5.074943 2.789130 5.164617 6.511822 24 C 4.939293 5.566498 7.018204 5.311188 3.584967 25 C 5.598211 3.473441 4.010618 6.515595 6.179347 26 C 6.158892 6.712925 8.315882 6.568153 4.720255 27 C 5.223224 5.816099 7.022144 5.362495 4.126421 28 C 7.353569 7.851407 9.420742 7.641892 5.971160 29 C 6.586494 7.097371 8.296141 6.629254 5.512087 30 C 7.536130 8.018072 9.411333 7.667391 6.300801 31 C 8.920027 9.355737 10.719820 8.979327 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897964 4.203898 3.029680 35 H 2.159930 4.169749 3.512961 1.090458 2.735954 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687788 3.764322 3.749632 39 H 3.732505 3.917611 2.133169 3.573577 4.907363 40 H 5.160208 5.044359 3.426037 5.651289 6.478718 41 H 5.602445 5.736750 3.423540 5.338562 6.998338 42 H 4.941583 2.861129 3.751510 6.230573 5.525942 43 H 4.949067 5.360524 7.157287 5.826012 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334229 6.884718 8.582898 6.862477 4.839429 46 H 4.577715 5.205633 6.170096 4.620143 3.725578 47 H 8.291230 8.760338 10.408980 8.610929 6.866594 48 H 7.057956 7.533733 8.547102 6.969679 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400278 4.187311 6.864868 4.128046 4.807186 22 C 6.649516 7.246365 1.368322 8.004906 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745530 1.475054 9.256215 9.116745 25 C 4.532540 4.156459 7.381292 5.129665 4.788946 26 C 9.123752 9.106416 2.508175 10.485427 10.473447 27 C 8.096037 7.515083 2.483990 9.392800 8.887789 28 C 10.319317 10.100447 3.778964 11.672531 11.479000 29 C 9.419328 8.686438 3.763419 10.697812 10.046576 30 C 10.451208 9.912551 4.266727 11.768528 11.285608 31 C 11.805138 11.138220 5.704769 13.107076 12.500006 32 H 2.765454 3.843351 4.315227 3.984447 4.807866 33 H 4.122917 4.471168 3.654321 5.449174 5.722864 34 H 2.942333 4.211023 4.673923 4.230574 5.211021 35 H 4.556162 3.776742 4.068854 5.573194 4.937096 36 H 3.387594 2.956003 5.334732 4.162755 3.802221 37 H 4.577960 4.587847 4.291163 5.535416 5.539268 38 H 3.963752 2.855140 4.915685 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333108 4.694762 7.089097 3.995694 5.206073 43 H 7.564734 8.281330 2.213397 8.911506 9.543469 44 H 5.406873 4.676017 8.122757 5.876326 5.191866 45 H 9.247605 9.498325 2.735501 10.612417 10.840041 46 H 7.326576 6.549361 2.672384 8.578577 7.911237 47 H 11.255771 11.134131 4.655525 12.617838 12.511311 48 H 9.758325 8.770116 4.633547 10.981274 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757428 8.824174 0.000000 24 C 7.927879 2.536965 9.767618 0.000000 25 C 2.091005 7.699695 5.218978 8.157911 0.000000 26 C 9.012333 3.023579 11.071412 1.401236 9.323912 27 C 8.091334 3.766465 9.712858 1.400757 7.972877 28 C 10.087373 4.405308 12.173984 2.421843 10.196543 29 C 9.271220 4.947951 10.947645 2.421763 8.973079 30 C 10.203564 5.203665 12.117463 2.791818 10.036437 31 C 11.465299 6.617547 13.394552 4.229876 11.154562 32 H 4.770394 4.231080 4.835996 5.697104 5.925030 33 H 3.246456 3.814680 6.102481 4.684894 3.888325 34 H 2.643254 4.438596 5.189351 5.964095 4.134463 35 H 6.320719 4.867873 5.699448 4.860005 6.509970 36 H 5.985848 5.798786 4.305964 6.373701 6.460861 37 H 6.875737 4.679304 5.931984 5.331545 7.535597 38 H 3.771418 5.620937 5.059965 5.619231 3.252221 39 H 4.683144 7.216723 3.372613 7.354127 4.242478 40 H 4.579185 8.521092 2.162894 9.984520 5.827208 41 H 5.644798 9.388119 2.141289 9.781827 5.304574 42 H 1.081180 6.856179 4.882333 8.266407 3.151920 43 H 7.552452 1.079888 9.794428 2.941805 8.485310 44 H 3.135258 8.549830 5.752523 8.770815 1.080467 45 H 9.158534 2.728230 11.316549 2.161789 9.692140 46 H 7.445051 4.029842 8.801545 2.146367 7.210218 47 H 10.962572 5.069662 13.168885 3.406335 11.133990 48 H 9.599476 5.890132 11.099448 3.406530 9.075918 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151111 8.075785 7.530088 8.391202 33 H 5.786686 4.960700 6.884715 6.204578 7.063405 34 H 6.995795 6.429957 8.227350 7.750874 8.559082 35 H 6.180097 4.658307 7.120040 5.841396 6.973966 36 H 7.649642 6.346185 8.706526 7.581260 8.675802 37 H 6.462077 5.534686 7.555424 6.775251 7.690941 38 H 6.958614 5.260800 7.820171 6.349985 7.554605 39 H 8.744968 6.944585 9.631067 8.024004 9.310149 40 H 11.155496 10.227878 12.390984 11.559720 12.575291 41 H 11.163002 9.422677 12.094964 10.502523 11.794155 42 H 9.281064 8.591531 10.435889 9.826237 10.682599 43 H 2.917281 4.303904 4.247984 5.302282 5.277672 44 H 9.943450 8.441754 10.715181 9.332835 10.435055 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388699 3.331487 0.000000 34 H 9.937567 2.564118 1.782712 0.000000 35 H 8.222558 3.061683 4.264267 4.697651 0.000000 36 H 9.960132 2.503630 4.746089 4.523807 1.777639 37 H 9.003549 2.488679 4.907939 4.832003 1.774801 38 H 8.734639 4.038609 2.564731 3.506023 3.447964 39 H 10.467104 4.296942 4.513388 4.671072 3.444027 40 H 13.940328 4.520142 6.127556 4.696905 6.459979 41 H 12.944513 5.781685 6.577701 6.218659 5.487903 42 H 11.991123 4.678806 3.637617 2.535338 6.706586 43 H 6.619901 5.167466 4.629956 5.200450 5.930455 44 H 11.464931 6.865114 4.777785 5.186223 7.124156 45 H 4.587563 6.826801 5.993599 7.001225 6.635672 46 H 4.601497 5.589845 4.455336 5.929085 3.817678 47 H 2.673790 8.951765 7.780626 9.068266 8.134852 48 H 2.673132 8.066144 6.689203 8.290324 6.069935 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088043 4.628125 2.393979 0.000000 40 H 4.983749 6.205700 5.989703 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502537 4.297242 42 H 6.207363 6.992188 4.582395 5.347794 4.209578 43 H 6.843343 5.656723 6.599118 8.271679 9.361416 44 H 7.147118 8.296639 3.769570 4.603998 6.602423 45 H 7.949990 6.661710 7.479994 9.249010 11.194643 46 H 5.529089 4.944661 4.338197 5.922146 9.465306 47 H 9.687196 8.461135 8.854984 10.690894 13.299182 48 H 7.836204 7.198893 6.441456 8.002401 11.899769 41 42 43 44 45 41 H 0.000000 42 H 6.129725 0.000000 43 H 10.430332 7.506888 0.000000 44 H 5.508105 4.168238 9.338742 0.000000 45 H 11.601070 9.305362 2.268904 10.390977 0.000000 46 H 8.400475 8.012659 4.772812 7.647602 4.294946 47 H 13.148242 11.264301 4.704698 11.663061 2.461866 48 H 10.447019 10.245187 6.322061 9.321006 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871325420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000632 -0.000003138 -0.000001974 2 9 0.000000384 -0.000002411 -0.000000345 3 9 -0.000000242 0.000001266 0.000000238 4 8 -0.000000294 0.000001425 0.000000639 5 7 -0.000000068 -0.000001073 0.000002973 6 7 -0.000000080 -0.000000198 -0.000001479 7 7 -0.000000349 0.000000091 0.000003782 8 7 -0.000000129 -0.000001186 0.000005153 9 7 -0.000000430 0.000002766 -0.000000562 10 6 -0.000000022 -0.000000018 0.000000198 11 6 0.000000152 -0.000000427 -0.000001576 12 6 0.000000122 -0.000001412 0.000001410 13 6 -0.000000121 0.000000349 0.000000113 14 6 0.000000015 0.000001030 -0.000002807 15 6 0.000000420 -0.000001083 -0.000001685 16 6 0.000000220 -0.000000848 -0.000000103 17 6 -0.000000270 0.000001901 0.000000570 18 6 0.000000117 -0.000001117 -0.000001573 19 6 0.000000115 -0.000000608 0.000000016 20 6 -0.000000330 0.000002257 0.000000464 21 6 0.000000173 -0.000002065 0.000003777 22 6 0.000000543 -0.000002846 -0.000001622 23 6 -0.000000200 0.000000977 0.000000167 24 6 0.000000221 -0.000000303 -0.000001335 25 6 -0.000000283 0.000000131 0.000005085 26 6 0.000000463 -0.000001146 -0.000001624 27 6 -0.000000165 0.000001380 -0.000000990 28 6 0.000000124 -0.000000333 -0.000001583 29 6 -0.000000171 0.000002134 -0.000000557 30 6 -0.000000143 0.000001282 -0.000000952 31 6 -0.000000319 0.000002079 -0.000000734 32 1 0.000000368 -0.000001422 -0.000002028 33 1 0.000000112 -0.000001428 0.000001572 34 1 0.000000361 -0.000002565 0.000000913 35 1 -0.000000172 0.000001997 -0.000002388 36 1 -0.000000045 0.000001486 -0.000002791 37 1 0.000000144 0.000000668 -0.000004046 38 1 -0.000000348 0.000001526 0.000001811 39 1 -0.000000507 0.000002886 0.000000671 40 1 0.000000247 -0.000001604 -0.000000262 41 1 -0.000000599 0.000003465 0.000000689 42 1 0.000000305 -0.000003105 0.000003242 43 1 0.000000720 -0.000003745 -0.000001876 44 1 -0.000000542 0.000001036 0.000006032 45 1 0.000000477 -0.000002400 -0.000002136 46 1 -0.000000305 0.000001957 -0.000000539 47 1 0.000000237 -0.000001000 -0.000001768 48 1 -0.000000540 0.000003391 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006032 RMS 0.000001655 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 0.000000058 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 75 144 DE= -2.00D-11 DEPred=-2.90D-12 R= 6.91D+00 Trust test= 6.91D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00147 0.00282 0.00411 0.00512 0.00609 Eigenvalues --- 0.00696 0.00956 0.01354 0.01519 0.01540 Eigenvalues --- 0.01641 0.01843 0.01957 0.02089 0.02111 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02266 Eigenvalues --- 0.02273 0.02282 0.02287 0.02320 0.02501 Eigenvalues --- 0.02528 0.02763 0.02806 0.03077 0.04128 Eigenvalues --- 0.04919 0.05219 0.05346 0.05640 0.05717 Eigenvalues --- 0.05750 0.05865 0.06938 0.07122 0.07400 Eigenvalues --- 0.07883 0.08507 0.08780 0.09281 0.12414 Eigenvalues --- 0.14676 0.14963 0.15465 0.15952 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16059 0.16098 0.16356 0.17290 Eigenvalues --- 0.17659 0.19604 0.20840 0.21274 0.22042 Eigenvalues --- 0.22518 0.22753 0.23314 0.23930 0.24118 Eigenvalues --- 0.24299 0.24608 0.24928 0.24988 0.25242 Eigenvalues --- 0.25331 0.25879 0.25999 0.27161 0.28028 Eigenvalues --- 0.28518 0.29222 0.29778 0.31168 0.31770 Eigenvalues --- 0.32703 0.33950 0.34189 0.34315 0.34573 Eigenvalues --- 0.34580 0.34686 0.34799 0.35200 0.35346 Eigenvalues --- 0.35473 0.35538 0.35553 0.35600 0.35663 Eigenvalues --- 0.35724 0.35772 0.36004 0.36112 0.36545 Eigenvalues --- 0.37062 0.40542 0.41173 0.42395 0.42648 Eigenvalues --- 0.43149 0.43542 0.44614 0.45944 0.46423 Eigenvalues --- 0.46845 0.47084 0.47367 0.47596 0.47675 Eigenvalues --- 0.48128 0.49888 0.50110 0.50522 0.52677 Eigenvalues --- 0.52926 0.53325 0.55077 0.56577 0.60894 Eigenvalues --- 0.63986 0.67328 1.30321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.56089431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31291 0.68709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 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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 0.000008 0.000004 NO Predicted change in Energy=-9.285084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554418 2.612616 2 9 0 -3.554104 -0.918746 1.742607 3 9 0 -6.940547 -0.985273 -1.485643 4 8 0 -0.784114 0.303303 -1.225332 5 7 0 -2.199461 2.004267 0.782241 6 7 0 1.568148 -1.038742 0.239116 7 7 0 -1.991282 2.741560 -0.328083 8 7 0 -3.824341 3.467293 0.764425 9 7 0 8.693690 0.786814 -1.728491 10 6 0 -1.506138 -0.181089 -0.119025 11 6 0 -0.868132 -1.540066 0.288630 12 6 0 -1.384155 0.833178 1.043649 13 6 0 -2.976525 -0.398001 -0.489641 14 6 0 -0.782425 -2.491879 -0.907150 15 6 0 0.497501 -1.352359 0.898676 16 6 0 -3.934370 -0.761364 0.455052 17 6 0 -3.421657 -0.240911 -1.802849 18 6 0 2.667397 -0.934176 1.067758 19 6 0 -5.270293 -0.964679 0.156693 20 6 0 -4.753943 -0.436100 -2.156026 21 6 0 -3.301356 2.439527 1.411870 22 6 0 2.413732 -1.176039 2.390430 23 6 0 -5.653381 -0.794673 -1.165167 24 6 0 3.971995 -0.574265 0.481012 25 6 0 -2.989388 3.607824 -0.294020 26 6 0 5.156439 -0.667289 1.223913 27 6 0 4.031438 -0.129806 -0.846031 28 6 0 6.373266 -0.316085 0.661469 29 6 0 5.243947 0.222396 -1.419620 30 6 0 6.418296 0.131047 -0.664587 31 6 0 7.678711 0.494301 -1.254002 32 1 0 -1.521197 -1.971809 1.054347 33 1 0 -0.339198 1.142126 1.125803 34 1 0 -1.713611 0.407244 1.991252 35 1 0 -0.121855 -2.073025 -1.666958 36 1 0 -1.771677 -2.649998 -1.342627 37 1 0 -0.383979 -3.456958 -0.587172 38 1 0 -1.023636 1.239218 -1.344007 39 1 0 -2.696365 0.033120 -2.559919 40 1 0 -5.980226 -1.242328 0.925500 41 1 0 -5.096637 -0.315150 -3.176439 42 1 0 -3.668927 1.986824 2.322311 43 1 0 3.092682 -1.145375 3.229622 44 1 0 -3.111378 4.364562 -1.055516 45 1 0 5.134140 -1.028100 2.246453 46 1 0 3.113991 -0.062462 -1.418666 47 1 0 7.288000 -0.391221 1.238456 48 1 0 5.287291 0.568599 -2.446154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533272 4.239683 6.295226 0.000000 5 N 4.974407 3.361751 6.046366 2.987780 0.000000 6 N 2.561299 5.339695 8.681909 3.078770 4.873373 7 N 5.886126 4.486425 6.302734 2.864858 1.348984 8 N 7.043145 4.501912 5.882082 4.817981 2.186549 9 N 9.345891 12.843906 15.736221 9.503458 11.244853 10 C 3.802854 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569209 2.875145 6.370053 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144655 6.366081 2.813234 5.007730 15 C 1.744948 4.161218 7.819481 2.982476 4.307446 16 C 5.222680 1.351728 3.585183 3.725765 3.281109 17 C 6.218364 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258013 9.941582 4.324643 5.692299 19 C 6.533476 2.337207 2.342529 4.862466 4.316938 20 C 7.371676 4.107542 2.352072 4.143966 4.595017 21 C 5.818015 3.383973 5.776552 4.225493 1.341662 22 C 1.715563 6.008406 10.127333 5.048604 5.829422 23 C 7.477914 3.588525 1.340086 4.991887 4.853455 24 C 3.981457 7.638878 11.095956 5.128577 6.695255 25 C 7.008528 4.995658 6.174801 4.080494 2.086557 26 C 4.699586 8.729595 12.400802 6.498539 7.838466 27 C 4.972452 8.053814 11.023855 4.849844 6.784514 28 C 6.074762 10.004236 13.502427 7.427768 8.882019 29 C 6.290036 9.418471 12.244376 6.031734 7.964143 30 C 6.756562 10.312391 13.430525 7.226258 8.936889 31 C 8.190393 11.711213 14.695765 8.465029 10.198263 32 H 2.790081 2.390680 6.065819 3.303992 4.042680 33 H 3.267987 3.868238 7.411025 2.535628 2.078918 34 H 3.213939 2.281993 6.430301 3.349802 2.061125 35 H 4.399203 4.973713 6.907289 2.506103 5.190311 36 H 4.819700 3.961433 5.432218 3.116252 5.134223 37 H 3.893084 4.681889 7.064352 3.834960 5.915762 38 H 5.159811 4.537320 6.322836 0.973340 2.547312 39 H 6.417860 4.489265 4.494917 2.347515 3.911824 40 H 6.950552 2.580395 2.608046 5.832207 4.985488 41 H 8.324261 5.190448 2.589954 4.773590 5.426276 42 H 5.674316 2.965060 5.834156 4.872592 2.128720 43 H 2.451873 6.814861 11.087157 6.080693 6.626967 44 H 7.964935 5.994902 6.593048 4.683889 3.127289 45 H 4.425598 8.703528 12.638373 6.989396 8.069751 46 H 4.903153 7.429021 10.097020 3.919998 6.111312 47 H 6.776311 10.866631 14.499144 8.468272 9.795836 48 H 7.116032 9.895867 12.363541 6.198609 8.278595 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046931 2.253966 0.000000 9 N 7.614295 10.952206 13.042266 0.000000 10 C 3.211708 2.970008 4.411943 10.371293 0.000000 11 C 2.487817 4.469241 5.834311 10.045476 1.555651 12 C 3.587122 2.427380 3.601532 10.452267 1.547717 13 C 4.647116 3.294487 4.151140 11.795442 1.531810 14 C 2.991776 5.402364 6.896314 10.060874 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513734 4.081589 4.241386 12.908626 2.561756 17 C 5.450166 3.621608 4.528114 12.159087 2.551089 18 C 1.380554 6.096122 7.849051 6.862728 4.403861 19 C 6.839338 4.972235 4.701328 14.199101 3.854723 20 C 6.787394 4.590337 4.962828 13.509891 3.842218 21 C 6.098014 2.198852 1.322498 12.508975 3.526199 22 C 2.315602 6.491691 7.944683 7.762485 4.759482 23 C 7.360846 5.159130 5.023252 14.444961 4.320940 24 C 2.460231 6.870954 8.786203 5.387842 5.524905 25 C 6.530386 1.322039 1.355434 12.104137 4.072655 26 C 3.739470 8.069626 9.897490 4.831486 6.813942 27 C 2.841040 6.692247 8.788968 4.832756 5.585331 28 C 4.877476 8.960696 10.877303 3.508941 7.919116 29 C 4.225326 7.738617 9.875893 3.509230 6.886073 30 C 5.070407 8.811868 10.866656 2.596025 7.949322 31 C 6.474458 9.970771 12.051263 1.157967 9.279320 32 H 3.328553 4.934363 5.913743 10.940663 2.140959 33 H 3.029912 2.720544 4.205142 9.479784 2.159223 34 H 3.991340 3.302339 3.914612 11.058593 2.200556 35 H 2.749358 5.335501 7.093317 9.268026 2.809227 36 H 4.031437 5.490576 6.787808 11.022000 2.768253 37 H 3.215792 6.408758 7.849086 10.085449 3.494241 38 H 3.796409 2.055596 4.153764 9.735447 1.936663 39 H 5.212442 3.579648 4.910920 11.445204 2.724057 40 H 7.582250 5.775336 5.182115 15.049416 4.715371 41 H 7.523892 5.205750 5.608566 13.909853 4.717778 42 H 6.396929 3.226252 2.154750 13.064583 3.916328 43 H 3.358378 7.322037 8.671742 7.725771 5.769960 44 H 7.264277 2.101882 2.150719 12.353656 4.910881 45 H 4.092166 8.462282 10.132095 5.636000 7.099734 46 H 2.467995 5.925853 8.084894 5.652460 4.800910 47 H 5.842489 9.918339 11.772721 3.488052 8.900774 48 H 4.860685 7.885786 10.086232 3.488010 7.219990 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845131 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420316 5.879356 4.269423 2.216284 19 C 4.441565 4.372761 2.449539 4.858504 5.828231 20 C 4.721717 4.817100 2.436700 4.643154 6.143973 21 C 4.797854 2.528162 3.431155 6.003469 5.391946 22 C 3.914168 4.502746 6.160764 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939293 5.566489 7.018202 5.311191 3.584967 25 C 5.598212 3.473441 4.010619 6.515596 6.179347 26 C 6.158892 6.712918 8.315881 6.568155 4.720255 27 C 5.223224 5.816088 7.022142 5.362499 4.126421 28 C 7.353569 7.851398 9.420740 7.641895 5.971160 29 C 6.586494 7.097358 8.296139 6.629259 5.512088 30 C 7.536131 8.018060 9.411331 7.667396 6.300801 31 C 8.920028 9.355725 10.719818 8.979332 7.721008 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721354 1.089914 2.897964 4.203897 3.029676 35 H 2.159930 4.169748 3.512965 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764321 3.749634 39 H 3.732503 3.917612 2.133168 3.573574 4.907363 40 H 5.160209 5.044358 3.426037 5.651293 6.478717 41 H 5.602443 5.736751 3.423540 5.338562 6.998338 42 H 4.941585 2.861129 3.751517 6.230577 5.525939 43 H 4.949067 5.360524 7.157287 5.826011 3.494441 44 H 6.457825 4.456508 4.797958 7.242708 7.037475 45 H 6.334229 6.884713 8.582897 6.862478 4.839429 46 H 4.577715 5.205620 6.170094 4.620148 3.725578 47 H 8.291230 8.760330 10.408978 8.610932 6.866594 48 H 7.057957 7.533719 8.547100 6.969686 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767391 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400281 4.187319 6.864860 4.128050 4.807195 22 C 6.649514 7.246366 1.368322 8.004904 8.520172 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745530 1.475054 9.256214 9.116746 25 C 4.532539 4.156463 7.381289 5.129664 4.788950 26 C 9.123749 9.106417 2.508175 10.485425 10.473448 27 C 8.096035 7.515083 2.483990 9.392798 8.887791 28 C 10.319314 10.100447 3.778964 11.672529 11.479001 29 C 9.419325 8.686439 3.763419 10.697811 10.046578 30 C 10.451205 9.912551 4.266727 11.768526 11.285609 31 C 11.805135 11.138220 5.704769 13.107074 12.500008 32 H 2.765454 3.843348 4.315227 3.984446 4.807863 33 H 4.122917 4.471169 3.654314 5.449174 5.722864 34 H 2.942333 4.211024 4.673915 4.230575 5.211023 35 H 4.556166 3.776745 4.068854 5.573199 4.937100 36 H 3.387600 2.956001 5.334733 4.162761 3.802220 37 H 4.577962 4.587845 4.291167 5.535418 5.539267 38 H 3.963750 2.855140 4.915687 5.014315 4.169083 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333115 4.694773 7.089087 3.995703 5.206085 43 H 7.564731 8.281331 2.213398 8.911503 9.543469 44 H 5.406871 4.676020 8.122755 5.876323 5.191868 45 H 9.247602 9.498326 2.735501 10.612415 10.840041 46 H 7.326573 6.549362 2.672384 8.578576 7.911238 47 H 11.255768 11.134132 4.655525 12.617836 12.511312 48 H 9.758322 8.770116 4.633547 10.981272 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833164 0.000000 23 C 4.757436 8.824173 0.000000 24 C 7.927867 2.536965 9.767618 0.000000 25 C 2.091005 7.699697 5.218979 8.157904 0.000000 26 C 9.012321 3.023579 11.071411 1.401236 9.323905 27 C 8.091320 3.766465 9.712858 1.400757 7.972866 28 C 10.087359 4.405308 12.173984 2.421843 10.196534 29 C 9.271204 4.947951 10.947646 2.421763 8.973066 30 C 10.203547 5.203665 12.117464 2.791818 10.036424 31 C 11.465280 6.617547 13.394552 4.229876 11.154548 32 H 4.770396 4.231079 4.835994 5.697105 5.925030 33 H 3.246454 3.814681 6.102481 4.684884 3.888326 34 H 2.643254 4.438591 5.189352 5.964084 4.134463 35 H 6.320723 4.867872 5.699453 4.860006 6.509973 36 H 5.985853 5.798785 4.305967 6.373703 6.460862 37 H 6.875740 4.679304 5.931985 5.331552 7.535598 38 H 3.771421 5.620942 5.059964 5.619230 3.252222 39 H 4.683153 7.216724 3.372613 7.354128 4.242484 40 H 4.579188 8.521089 2.162894 9.984517 5.827205 41 H 5.644808 9.388120 2.141289 9.781828 5.304579 42 H 1.081180 6.856172 4.882345 8.266393 3.151920 43 H 7.552448 1.079888 9.794426 2.941805 8.485313 44 H 3.135258 8.549833 5.752522 8.770810 1.080467 45 H 9.158524 2.728230 11.316548 2.161789 9.692137 46 H 7.445036 4.029842 8.801546 2.146367 7.210206 47 H 10.962557 5.069662 13.168885 3.406335 11.133982 48 H 9.599458 5.890132 11.099449 3.406530 9.075902 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151111 8.075786 7.530088 8.391203 33 H 5.786677 4.960685 6.884704 6.204562 7.063391 34 H 6.995785 6.429944 8.227339 7.750860 8.559069 35 H 6.180098 4.658311 7.120042 5.841401 6.973970 36 H 7.649644 6.346189 8.706528 7.581264 8.675805 37 H 6.462082 5.534695 7.555431 6.775262 7.690950 38 H 6.958614 5.260796 7.820170 6.349980 7.554601 39 H 8.744969 6.944587 9.631069 8.024006 9.310151 40 H 11.155493 10.227876 12.390981 11.559718 12.575288 41 H 11.163004 9.422680 12.094966 10.502526 11.794158 42 H 9.281050 8.591515 10.435872 9.826219 10.682580 43 H 2.917281 4.303904 4.247983 5.302282 5.277672 44 H 9.943446 8.441744 10.715174 9.332822 10.435044 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388684 3.331489 0.000000 34 H 9.937553 2.564119 1.782712 0.000000 35 H 8.222562 3.061683 4.264264 4.697650 0.000000 36 H 9.960136 2.503630 4.746087 4.523809 1.777639 37 H 9.003559 2.488678 4.907938 4.832003 1.774801 38 H 8.734635 4.038609 2.564731 3.506023 3.447964 39 H 10.467106 4.296939 4.513389 4.671074 3.444028 40 H 13.940326 4.520142 6.127556 4.696906 6.459985 41 H 12.944516 5.781681 6.577702 6.218661 5.487906 42 H 11.991102 4.678809 3.637615 2.535337 6.706591 43 H 6.619901 5.167465 4.629958 5.200446 5.930453 44 H 11.464918 6.865114 4.777785 5.186223 7.124158 45 H 4.587563 6.826801 5.993594 7.001217 6.635672 46 H 4.601497 5.589845 4.455319 5.929073 3.817684 47 H 2.673790 8.951766 7.780616 9.068255 8.134854 48 H 2.673132 8.066145 6.689185 8.290310 6.069941 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799586 0.000000 39 H 3.088037 4.628121 2.393979 0.000000 40 H 4.983756 6.205703 5.989701 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502537 4.297242 42 H 6.207371 6.992192 4.582398 5.347804 4.209586 43 H 6.843342 5.656722 6.599124 8.271681 9.361412 44 H 7.147117 8.296639 3.769572 4.604004 6.602419 45 H 7.949991 6.661713 7.479996 9.249012 11.194640 46 H 5.529093 4.944671 4.338191 5.922147 9.465304 47 H 9.687198 8.461141 8.854984 10.690896 13.299179 48 H 7.836209 7.198905 6.441449 8.002403 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129738 0.000000 43 H 10.430332 7.506880 0.000000 44 H 5.508110 4.168238 9.338746 0.000000 45 H 11.601071 9.305349 2.268904 10.390976 0.000000 46 H 8.400477 8.012644 4.772812 7.647590 4.294946 47 H 13.148244 11.264284 4.704698 11.663054 2.461866 48 H 10.447023 10.245168 6.322061 9.320990 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872399412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3439 3133. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000576 -0.000003141 -0.000001919 2 9 0.000000401 -0.000002445 -0.000000322 3 9 -0.000000184 0.000001262 0.000000230 4 8 -0.000000241 0.000001414 0.000000620 5 7 0.000000035 -0.000001168 0.000003016 6 7 0.000000288 -0.000000194 -0.000001438 7 7 -0.000000192 0.000000298 0.000003873 8 7 -0.000000145 -0.000001320 0.000005007 9 7 -0.000000380 0.000002729 -0.000000605 10 6 -0.000000004 0.000000017 0.000000179 11 6 0.000000151 -0.000000449 -0.000001630 12 6 0.000000131 -0.000001394 0.000001394 13 6 -0.000000038 0.000000357 0.000000196 14 6 0.000000010 0.000001014 -0.000002787 15 6 0.000000201 -0.000001106 -0.000001575 16 6 0.000000071 -0.000000894 -0.000000042 17 6 -0.000000348 0.000001944 0.000000433 18 6 0.000000320 -0.000001117 -0.000001549 19 6 0.000000121 -0.000000629 -0.000000078 20 6 -0.000000424 0.000002254 0.000000501 21 6 0.000000028 -0.000001991 0.000003678 22 6 0.000000562 -0.000002727 -0.000001894 23 6 -0.000000153 0.000000973 0.000000225 24 6 0.000000102 -0.000000304 -0.000001346 25 6 -0.000000380 0.000000141 0.000005153 26 6 0.000000184 -0.000001116 -0.000001722 27 6 -0.000000168 0.000001294 -0.000000736 28 6 0.000000133 -0.000000385 -0.000001384 29 6 -0.000000402 0.000002097 -0.000000660 30 6 -0.000000174 0.000001263 -0.000000960 31 6 -0.000000171 0.000002155 -0.000000790 32 1 0.000000342 -0.000001427 -0.000002003 33 1 0.000000132 -0.000001429 0.000001568 34 1 0.000000343 -0.000002600 0.000000954 35 1 -0.000000155 0.000002020 -0.000002411 36 1 -0.000000064 0.000001485 -0.000002792 37 1 0.000000150 0.000000670 -0.000004043 38 1 -0.000000365 0.000001551 0.000001833 39 1 -0.000000486 0.000002926 0.000000663 40 1 0.000000277 -0.000001620 -0.000000274 41 1 -0.000000582 0.000003486 0.000000703 42 1 0.000000275 -0.000003161 0.000003243 43 1 0.000000690 -0.000003734 -0.000001892 44 1 -0.000000528 0.000001028 0.000006053 45 1 0.000000513 -0.000002370 -0.000002128 46 1 -0.000000243 0.000001954 -0.000000558 47 1 0.000000291 -0.000000981 -0.000001755 48 1 -0.000000500 0.000003376 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001654 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 0.000000048 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 75 145 DE= 2.86D-11 DEPred=-9.29D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00185 0.00284 0.00404 0.00523 0.00614 Eigenvalues --- 0.00695 0.00958 0.01351 0.01520 0.01538 Eigenvalues --- 0.01641 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02286 0.02320 0.02501 Eigenvalues --- 0.02529 0.02761 0.02807 0.03073 0.04127 Eigenvalues --- 0.04909 0.05220 0.05343 0.05640 0.05717 Eigenvalues --- 0.05750 0.05867 0.06950 0.07129 0.07336 Eigenvalues --- 0.07878 0.08507 0.08768 0.09275 0.12395 Eigenvalues --- 0.14639 0.14912 0.15465 0.15952 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16027 0.16059 0.16097 0.16356 0.17290 Eigenvalues --- 0.17681 0.19552 0.20813 0.21210 0.22043 Eigenvalues --- 0.22512 0.22753 0.23314 0.23934 0.24128 Eigenvalues --- 0.24303 0.24610 0.24927 0.24985 0.25242 Eigenvalues --- 0.25326 0.25870 0.25994 0.27161 0.28031 Eigenvalues --- 0.28483 0.29207 0.29754 0.31167 0.31740 Eigenvalues --- 0.32709 0.33945 0.34190 0.34307 0.34573 Eigenvalues --- 0.34580 0.34685 0.34800 0.35187 0.35320 Eigenvalues --- 0.35473 0.35537 0.35550 0.35595 0.35663 Eigenvalues --- 0.35724 0.35772 0.36004 0.36111 0.36534 Eigenvalues --- 0.37043 0.40492 0.41086 0.42352 0.42615 Eigenvalues --- 0.43125 0.43549 0.44585 0.45943 0.46418 Eigenvalues --- 0.46846 0.47095 0.47369 0.47574 0.47680 Eigenvalues --- 0.48105 0.49888 0.50069 0.50454 0.52677 Eigenvalues --- 0.52924 0.53316 0.55077 0.56576 0.60867 Eigenvalues --- 0.63988 0.67281 1.30319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.59062936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85264263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89692 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00001 0.00001 -0.81804 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02887 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02037 -0.00000 0.00000 -0.00001 -0.00001 -1.02038 D11 1.05647 -0.00000 0.00000 -0.00001 -0.00001 1.05646 D12 3.12623 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D13 1.96554 -0.00000 0.00000 -0.00002 -0.00002 1.96551 D14 -2.24081 -0.00000 0.00000 -0.00002 -0.00002 -2.24083 D15 -0.17105 -0.00000 0.00000 -0.00002 -0.00002 -0.17107 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12948 0.00000 0.00000 0.00001 0.00001 0.12949 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 -0.00001 -0.00001 -0.92498 D31 1.22748 -0.00000 0.00000 -0.00001 -0.00001 1.22746 D32 -3.00604 -0.00000 0.00000 -0.00001 -0.00001 -3.00605 D33 -2.99101 -0.00000 0.00000 -0.00001 -0.00001 -2.99102 D34 -0.83857 -0.00000 0.00000 -0.00001 -0.00001 -0.83858 D35 1.21110 -0.00000 0.00000 -0.00001 -0.00001 1.21109 D36 1.16896 -0.00000 0.00000 -0.00001 -0.00001 1.16896 D37 -2.96178 -0.00000 0.00000 -0.00001 -0.00001 -2.96179 D38 -0.91211 -0.00000 0.00000 -0.00001 -0.00001 -0.91212 D39 1.29118 -0.00000 0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 -0.00000 -0.00000 -2.94436 D43 1.25839 0.00000 0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85262 D45 -0.83184 -0.00000 0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 -0.00000 -0.00000 -2.91228 D47 1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25990 D48 -3.04127 -0.00000 0.00000 -0.00001 -0.00001 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00001 -0.00001 0.10201 D50 1.18382 -0.00000 0.00000 -0.00001 -0.00001 1.18381 D51 -1.95608 -0.00000 0.00000 -0.00001 -0.00001 -1.95609 D52 -0.93495 -0.00000 0.00000 -0.00001 -0.00001 -0.93496 D53 2.20834 -0.00000 0.00000 -0.00001 -0.00001 2.20833 D54 1.10698 0.00000 0.00000 -0.00001 -0.00001 1.10697 D55 -0.99398 0.00000 0.00000 -0.00001 -0.00001 -0.99399 D56 -3.08675 0.00000 0.00000 -0.00001 -0.00001 -3.08676 D57 -1.06129 -0.00000 0.00000 -0.00001 -0.00001 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D59 1.02817 -0.00000 0.00000 -0.00001 -0.00001 1.02817 D60 -3.12773 -0.00000 0.00000 -0.00001 -0.00001 -3.12774 D61 1.05449 -0.00000 0.00000 -0.00001 -0.00001 1.05449 D62 -1.03828 -0.00000 0.00000 -0.00001 -0.00001 -1.03828 D63 1.86205 -0.00000 0.00000 -0.00002 -0.00002 1.86203 D64 -1.28188 -0.00000 0.00000 -0.00002 -0.00002 -1.28190 D65 -2.25746 -0.00000 0.00000 -0.00002 -0.00002 -2.25748 D66 0.88180 -0.00000 0.00000 -0.00002 -0.00002 0.88178 D67 -0.17286 -0.00000 0.00000 -0.00002 -0.00002 -0.17288 D68 2.96640 -0.00000 0.00000 -0.00002 -0.00002 2.96638 D69 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 -0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14006 -0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 -0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95578 0.00000 0.00000 -0.00001 -0.00001 -2.95579 D90 0.18593 -0.00000 0.00000 -0.00001 -0.00001 0.18591 D91 0.19427 -0.00000 0.00000 -0.00001 -0.00001 0.19425 D92 -2.94722 -0.00000 0.00000 -0.00001 -0.00001 -2.94723 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.794634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554377 2.612626 2 9 0 -3.554112 -0.918776 1.742598 3 9 0 -6.940533 -0.985284 -1.485677 4 8 0 -0.784109 0.303330 -1.225306 5 7 0 -2.199486 2.004267 0.782265 6 7 0 1.568154 -1.038735 0.239120 7 7 0 -1.991292 2.741577 -0.328045 8 7 0 -3.824390 3.467267 0.764425 9 7 0 8.693704 0.786750 -1.728524 10 6 0 -1.506140 -0.181077 -0.119010 11 6 0 -0.868126 -1.540052 0.288639 12 6 0 -1.384175 0.833182 1.043673 13 6 0 -2.976522 -0.397995 -0.489639 14 6 0 -0.782415 -2.491859 -0.907146 15 6 0 0.497507 -1.352340 0.898683 16 6 0 -3.934371 -0.761380 0.455042 17 6 0 -3.421646 -0.240889 -1.802848 18 6 0 2.667404 -0.934161 1.067759 19 6 0 -5.270290 -0.964701 0.156671 20 6 0 -4.753928 -0.436083 -2.156037 21 6 0 -3.301405 2.439502 1.411871 22 6 0 2.413738 -1.176004 2.390435 23 6 0 -5.653370 -0.794679 -1.165190 24 6 0 3.972003 -0.574264 0.481007 25 6 0 -2.989412 3.607825 -0.293997 26 6 0 5.156445 -0.667269 1.223913 27 6 0 4.031449 -0.129840 -0.846048 28 6 0 6.373274 -0.316080 0.661462 29 6 0 5.243960 0.222345 -1.419644 30 6 0 6.418307 0.131015 -0.664605 31 6 0 7.678724 0.494252 -1.254029 32 1 0 -1.521188 -1.971802 1.054355 33 1 0 -0.339221 1.142137 1.125841 34 1 0 -1.713638 0.407239 1.991269 35 1 0 -0.121853 -2.072995 -1.666955 36 1 0 -1.771667 -2.649987 -1.342618 37 1 0 -0.383957 -3.456935 -0.587174 38 1 0 -1.023633 1.239245 -1.343974 39 1 0 -2.696351 0.033159 -2.559910 40 1 0 -5.980226 -1.242368 0.925468 41 1 0 -5.096616 -0.315121 -3.176451 42 1 0 -3.668991 1.986782 2.322297 43 1 0 3.092688 -1.145331 3.229626 44 1 0 -3.111395 4.364571 -1.055486 45 1 0 5.134145 -1.028051 2.246463 46 1 0 3.114003 -0.062512 -1.418686 47 1 0 7.288007 -0.391201 1.238454 48 1 0 5.287306 0.568520 -2.446187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533254 4.239684 6.295226 0.000000 5 N 4.974391 3.361761 6.046363 2.987779 0.000000 6 N 2.561299 5.339705 8.681908 3.078769 4.873395 7 N 5.886102 4.486441 6.302745 2.864860 1.348984 8 N 7.043135 4.501916 5.882051 4.817970 2.186550 9 N 9.345892 12.843929 15.736215 9.503466 11.244910 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569193 2.875149 6.370050 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827081 14 C 3.953738 4.144639 6.366072 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982468 4.307451 16 C 5.222686 1.351728 3.585183 3.725765 3.281113 17 C 6.218363 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258028 9.941584 4.324636 5.692318 19 C 6.533485 2.337207 2.342529 4.862466 4.316940 20 C 7.371679 4.107543 2.352072 4.143967 4.595009 21 C 5.818009 3.383973 5.776522 4.225484 1.341662 22 C 1.715563 6.008419 10.127339 5.048588 5.829423 23 C 7.477921 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638895 11.095955 5.128575 6.695286 25 C 7.008509 4.995670 6.174796 4.080489 2.086557 26 C 4.699586 8.729611 12.400802 6.498532 7.838488 27 C 4.972453 8.053834 11.023851 4.849853 6.784569 28 C 6.074763 10.004254 13.502425 7.427765 8.882050 29 C 6.290037 9.418493 12.244370 6.031744 7.964204 30 C 6.756563 10.312412 13.430520 7.226262 8.936938 31 C 8.190394 11.711235 14.695760 8.465035 10.198317 32 H 2.790085 2.390674 6.065828 3.303992 4.042678 33 H 3.267959 3.868240 7.411023 2.535629 2.078918 34 H 3.213934 2.281995 6.430296 3.349803 2.061126 35 H 4.399213 4.973698 6.907269 2.506104 5.190309 36 H 4.819707 3.961408 5.432207 3.116266 5.134222 37 H 3.893099 4.681877 7.064351 3.834961 5.915762 38 H 5.159787 4.537324 6.322840 0.973340 2.547309 39 H 6.417856 4.489266 4.494917 2.347516 3.911812 40 H 6.950564 2.580395 2.608046 5.832207 4.985493 41 H 8.324264 5.190448 2.589954 4.773590 5.426265 42 H 5.674320 2.965050 5.834109 4.872581 2.128720 43 H 2.451873 6.814877 11.087165 6.080674 6.626965 44 H 7.964913 5.994917 6.593050 4.683885 3.127289 45 H 4.425598 8.703542 12.638376 6.989384 8.069757 46 H 4.903154 7.429043 10.097014 3.920015 6.111377 47 H 6.776311 10.866648 14.499143 8.468266 9.795861 48 H 7.116033 9.895891 12.363532 6.198625 8.278668 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046952 2.253966 0.000000 9 N 7.614295 10.952253 13.042341 0.000000 10 C 3.211716 2.970013 4.411933 10.371309 0.000000 11 C 2.487817 4.469245 5.834304 10.045474 1.555651 12 C 3.587147 2.427380 3.601532 10.452315 1.547717 13 C 4.647119 3.294496 4.151122 11.795450 1.531810 14 C 2.991767 5.402370 6.896299 10.060854 2.546498 15 C 1.296017 4.945618 6.474985 8.868798 2.534197 16 C 5.513740 4.081604 4.241376 12.908638 2.561756 17 C 5.450165 3.621611 4.528081 12.159083 2.551089 18 C 1.380554 6.096127 7.849074 6.862728 4.403865 19 C 6.839341 4.972250 4.701312 14.199108 3.854723 20 C 6.787392 4.590343 4.962790 13.509882 3.842218 21 C 6.098039 2.198852 1.322498 12.509049 3.526189 22 C 2.315602 6.491677 7.944691 7.762487 4.759479 23 C 7.360847 5.159141 5.023223 14.444958 4.320940 24 C 2.460230 6.870972 8.786242 5.387843 5.524913 25 C 6.530401 1.322039 1.355434 12.104195 4.072652 26 C 3.739471 8.069632 9.897521 4.831486 6.813947 27 C 2.841038 6.692292 8.789028 4.832756 5.585347 28 C 4.877476 8.960712 10.877346 3.508941 7.919124 29 C 4.225324 7.738669 9.875963 3.509230 6.886091 30 C 5.070406 8.811904 10.866717 2.596025 7.949335 31 C 6.474458 9.970814 12.051332 1.157967 9.279335 32 H 3.328552 4.934366 5.913736 10.940660 2.140959 33 H 3.029943 2.720539 4.205146 9.479844 2.159224 34 H 3.991369 3.302339 3.914613 11.058647 2.200557 35 H 2.749353 5.335503 7.093299 9.268009 2.809224 36 H 4.031431 5.490588 6.787790 11.021982 2.768255 37 H 3.215773 6.408762 7.849075 10.085410 3.494241 38 H 3.796411 2.055597 4.153754 9.735465 1.936663 39 H 5.212440 3.579646 4.910883 11.445194 2.724058 40 H 7.582255 5.775353 5.182106 15.049426 4.715371 41 H 7.523888 5.205753 5.608522 13.909836 4.717778 42 H 6.396958 3.226252 2.154750 13.064665 3.916315 43 H 3.358377 7.322017 8.671750 7.725773 5.769954 44 H 7.264289 2.101882 2.150719 12.353710 4.910880 45 H 4.092167 8.462272 10.132111 5.636000 7.099733 46 H 2.467991 5.925914 8.084962 5.652460 4.800931 47 H 5.842489 9.918347 11.772758 3.488053 8.900779 48 H 4.860682 7.885855 10.086316 3.488010 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887603 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845119 4.493060 17 C 3.547197 3.661639 1.395470 3.582553 4.888083 18 C 3.670709 4.420336 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858491 5.828235 20 C 4.721721 4.817096 2.436700 4.643152 6.143974 21 C 4.797848 2.528162 3.431134 6.003455 5.391953 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164611 6.511823 24 C 4.939292 5.566520 7.018207 5.311180 3.584966 25 C 5.598210 3.473441 4.010616 6.515592 6.179347 26 C 6.158892 6.712939 8.315884 6.568151 4.720255 27 C 5.223222 5.816136 7.022150 5.362476 4.126420 28 C 7.353569 7.851427 9.420744 7.641886 5.971160 29 C 6.586491 7.097410 8.296146 6.629235 5.512086 30 C 7.536129 8.018103 9.411337 7.667378 6.300801 31 C 8.920026 9.355771 10.719825 8.979313 7.721007 32 H 1.095088 2.808348 2.641738 2.159567 2.117332 33 H 2.859158 1.092764 3.455017 4.187527 2.640858 34 H 2.721357 1.089914 2.897962 4.203898 3.029690 35 H 2.159931 4.169751 3.512952 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227088 2.448620 2.687790 3.764325 3.749626 39 H 3.732509 3.917608 2.133169 3.573583 4.907362 40 H 5.160207 5.044359 3.426038 5.651278 6.478721 41 H 5.602448 5.736746 3.423540 5.338564 6.998339 42 H 4.941576 2.861129 3.751488 6.230558 5.525950 43 H 4.949067 5.360524 7.157287 5.826015 3.494441 44 H 6.457824 4.456508 4.797959 7.242705 7.037472 45 H 6.334231 6.884721 8.582898 6.862482 4.839431 46 H 4.577711 5.205679 6.170103 4.620117 3.725576 47 H 8.291231 8.760353 10.408981 8.610927 6.866595 48 H 7.057953 7.533780 8.547110 6.969655 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400267 4.187288 6.864888 4.128031 4.807160 22 C 6.649522 7.246363 1.368322 8.004913 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745527 1.475054 9.256220 9.116742 25 C 4.532544 4.156448 7.381300 5.129668 4.788936 26 C 9.123758 9.106412 2.508175 10.485432 10.473444 27 C 8.096046 7.515080 2.483990 9.392804 8.887785 28 C 10.319323 10.100443 3.778964 11.672536 11.478995 29 C 9.419337 8.686436 3.763419 10.697817 10.046570 30 C 10.451216 9.912547 4.266727 11.768533 11.285602 31 C 11.805147 11.138216 5.704769 13.107081 12.500000 32 H 2.765456 3.843359 4.315227 3.984451 4.807875 33 H 4.122918 4.471167 3.654337 5.449174 5.722862 34 H 2.942332 4.211020 4.673944 4.230572 5.211018 35 H 4.556149 3.776733 4.068853 5.573179 4.937085 36 H 3.387581 2.956010 5.334729 4.162741 3.802223 37 H 4.577955 4.587851 4.291154 5.535412 5.539272 38 H 3.963755 2.855141 4.915680 5.014320 4.169086 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333086 4.694734 7.089124 3.995666 5.206039 43 H 7.564740 8.281327 2.213397 8.911514 9.543469 44 H 5.406880 4.676010 8.122761 5.876333 5.191860 45 H 9.247609 9.498322 2.735502 10.612422 10.840038 46 H 7.326585 6.549360 2.672384 8.578582 7.911232 47 H 11.255777 11.134127 4.655525 12.617843 12.511306 48 H 9.758334 8.770113 4.633547 10.981278 10.095534 21 22 23 24 25 21 C 0.000000 22 C 6.833179 0.000000 23 C 4.757406 8.824178 0.000000 24 C 7.927910 2.536965 9.767618 0.000000 25 C 2.091005 7.699690 5.218974 8.157929 0.000000 26 C 9.012357 3.023578 11.071412 1.401236 9.323920 27 C 8.091382 3.766466 9.712857 1.400757 7.972916 28 C 10.087405 4.405308 12.173984 2.421843 10.196559 29 C 9.271274 4.947952 10.947643 2.421763 8.973125 30 C 10.203610 5.203666 12.117462 2.791818 10.036470 31 C 11.465350 6.617548 13.394550 4.229876 11.154601 32 H 4.770387 4.231081 4.836003 5.697104 5.925029 33 H 3.246460 3.814677 6.102480 4.684922 3.888325 34 H 2.643255 4.438607 5.189348 5.964122 4.134464 35 H 6.320708 4.867877 5.699434 4.860000 6.509964 36 H 5.985834 5.798787 4.305957 6.373695 6.460861 37 H 6.875730 4.679305 5.931984 5.331529 7.535595 38 H 3.771412 5.620922 5.059968 5.619231 3.252217 39 H 4.683121 7.216717 3.372613 7.354121 4.242463 40 H 4.579174 8.521101 2.162894 9.984527 5.827215 41 H 5.644770 9.388118 2.141289 9.781820 5.304560 42 H 1.081180 6.856199 4.882300 8.266444 3.151920 43 H 7.552462 1.079887 9.794433 2.941805 8.485303 44 H 3.135258 8.549821 5.752524 8.770828 1.080467 45 H 9.158546 2.728228 11.316551 2.161789 9.692134 46 H 7.445105 4.029843 8.801544 2.146367 7.210269 47 H 10.962599 5.069661 13.168885 3.406335 11.134000 48 H 9.599539 5.890133 11.099445 3.406530 9.075978 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438059 32 H 6.805979 6.151108 8.075785 7.530085 8.391200 33 H 5.786702 4.960749 6.884739 6.204629 7.063444 34 H 6.995817 6.429996 8.227376 7.750915 8.559118 35 H 6.180099 4.658289 7.120038 5.841378 6.973956 36 H 7.649641 6.346170 8.706522 7.581243 8.675791 37 H 6.462069 5.534653 7.555411 6.775217 7.690915 38 H 6.958607 5.260816 7.820169 6.350003 7.554613 39 H 8.744960 6.944580 9.631059 8.023998 9.310142 40 H 11.155504 10.227884 12.390991 11.559727 12.575298 41 H 11.162996 9.422668 12.094955 10.502511 11.794145 42 H 9.281097 8.591582 10.435930 9.826294 10.682651 43 H 2.917280 4.303907 4.247984 5.302285 5.277674 44 H 9.943453 8.441790 10.715192 9.332877 10.435085 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388741 3.331482 0.000000 34 H 9.937605 2.564114 1.782712 0.000000 35 H 8.222546 3.061683 4.264274 4.697653 0.000000 36 H 9.960120 2.503628 4.746093 4.523804 1.777639 37 H 9.003522 2.488681 4.907941 4.832004 1.774800 38 H 8.734651 4.038609 2.564730 3.506022 3.447964 39 H 10.467097 4.296950 4.513386 4.671070 3.444023 40 H 13.940336 4.520144 6.127557 4.696904 6.459964 41 H 12.944501 5.781694 6.577699 6.218655 5.487892 42 H 11.991180 4.678795 3.637623 2.535339 6.706573 43 H 6.619903 5.167467 4.629949 5.200459 5.930459 44 H 11.464967 6.865115 4.777783 5.186223 7.124150 45 H 4.587563 6.826803 5.993600 7.001237 6.635681 46 H 4.601497 5.589841 4.455396 5.929130 3.817649 47 H 2.673790 8.951765 7.780643 9.068288 8.134854 48 H 2.673132 8.066141 6.689263 8.290371 6.069910 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088059 4.628132 2.393978 0.000000 40 H 4.983731 6.205693 5.989706 4.955669 0.000000 41 H 4.457558 6.227721 4.728976 2.502537 4.297242 42 H 6.207340 6.992177 4.582388 5.347768 4.209554 43 H 6.843345 5.656725 6.599101 8.271671 9.361428 44 H 7.147121 8.296637 3.769567 4.603986 6.602433 45 H 7.949995 6.661713 7.479980 9.249003 11.194650 46 H 5.529068 4.944618 4.338224 5.922142 9.465312 47 H 9.687194 8.461127 8.854979 10.690886 13.299190 48 H 7.836183 7.198851 6.441483 8.002395 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.430330 7.506910 0.000000 44 H 5.508095 4.168238 9.338729 0.000000 45 H 11.601066 9.305384 2.268900 10.390966 0.000000 46 H 8.400465 8.012714 4.772815 7.647651 4.294946 47 H 13.148234 11.264339 4.704697 11.663065 2.461866 48 H 10.447007 10.245252 6.322064 9.321064 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869349742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 493 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000602 -0.000003163 -0.000001987 2 9 0.000000374 -0.000002426 -0.000000363 3 9 -0.000000197 0.000001273 0.000000238 4 8 -0.000000344 0.000001449 0.000000637 5 7 -0.000000105 -0.000001096 0.000002835 6 7 0.000000185 -0.000000211 -0.000001476 7 7 -0.000000203 0.000000108 0.000003776 8 7 -0.000000091 -0.000001152 0.000005098 9 7 -0.000000295 0.000002789 -0.000000636 10 6 0.000000063 -0.000000016 0.000000206 11 6 0.000000158 -0.000000461 -0.000001568 12 6 0.000000117 -0.000001315 0.000001382 13 6 -0.000000050 0.000000365 0.000000168 14 6 0.000000011 0.000000996 -0.000002822 15 6 0.000000126 -0.000001103 -0.000001564 16 6 0.000000110 -0.000000901 -0.000000030 17 6 -0.000000339 0.000001925 0.000000462 18 6 0.000000318 -0.000001048 -0.000001530 19 6 0.000000130 -0.000000599 -0.000000054 20 6 -0.000000391 0.000002242 0.000000516 21 6 0.000000128 -0.000002041 0.000003826 22 6 0.000000602 -0.000002797 -0.000001813 23 6 -0.000000181 0.000000969 0.000000180 24 6 0.000000062 -0.000000332 -0.000001393 25 6 -0.000000396 0.000000053 0.000005204 26 6 0.000000253 -0.000001125 -0.000001687 27 6 -0.000000140 0.000001286 -0.000000777 28 6 0.000000220 -0.000000336 -0.000001528 29 6 -0.000000238 0.000002125 -0.000000578 30 6 -0.000000071 0.000001304 -0.000001021 31 6 -0.000000500 0.000002042 -0.000000628 32 1 0.000000385 -0.000001421 -0.000002045 33 1 0.000000118 -0.000001418 0.000001584 34 1 0.000000347 -0.000002588 0.000000912 35 1 -0.000000166 0.000002013 -0.000002388 36 1 -0.000000064 0.000001495 -0.000002796 37 1 0.000000144 0.000000676 -0.000004035 38 1 -0.000000338 0.000001556 0.000001821 39 1 -0.000000467 0.000002894 0.000000675 40 1 0.000000265 -0.000001603 -0.000000274 41 1 -0.000000588 0.000003470 0.000000701 42 1 0.000000282 -0.000003136 0.000003252 43 1 0.000000698 -0.000003747 -0.000001868 44 1 -0.000000514 0.000001013 0.000006029 45 1 0.000000511 -0.000002374 -0.000002136 46 1 -0.000000264 0.000001973 -0.000000548 47 1 0.000000246 -0.000000991 -0.000001781 48 1 -0.000000515 0.000003385 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006029 RMS 0.000001654 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 0.000000038 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 75 146 DE= 1.86D-11 DEPred=-1.79D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00173 0.00283 0.00409 0.00521 0.00613 Eigenvalues --- 0.00695 0.00957 0.01350 0.01520 0.01539 Eigenvalues --- 0.01641 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02266 Eigenvalues --- 0.02273 0.02282 0.02287 0.02320 0.02501 Eigenvalues --- 0.02529 0.02763 0.02806 0.03073 0.04128 Eigenvalues --- 0.04912 0.05220 0.05345 0.05640 0.05717 Eigenvalues --- 0.05750 0.05866 0.06948 0.07128 0.07351 Eigenvalues --- 0.07880 0.08508 0.08778 0.09279 0.12402 Eigenvalues --- 0.14662 0.14930 0.15468 0.15953 0.15985 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16027 0.16059 0.16098 0.16355 0.17291 Eigenvalues --- 0.17680 0.19582 0.20830 0.21216 0.22043 Eigenvalues --- 0.22512 0.22752 0.23316 0.23932 0.24125 Eigenvalues --- 0.24304 0.24610 0.24927 0.24986 0.25242 Eigenvalues --- 0.25328 0.25873 0.25996 0.27161 0.28031 Eigenvalues --- 0.28500 0.29218 0.29765 0.31169 0.31754 Eigenvalues --- 0.32709 0.33949 0.34191 0.34309 0.34573 Eigenvalues --- 0.34580 0.34685 0.34802 0.35200 0.35320 Eigenvalues --- 0.35473 0.35538 0.35553 0.35598 0.35663 Eigenvalues --- 0.35724 0.35773 0.36004 0.36111 0.36543 Eigenvalues --- 0.37054 0.40522 0.41161 0.42361 0.42635 Eigenvalues --- 0.43129 0.43550 0.44582 0.45944 0.46420 Eigenvalues --- 0.46846 0.47099 0.47368 0.47581 0.47679 Eigenvalues --- 0.48113 0.49885 0.50109 0.50475 0.52674 Eigenvalues --- 0.52926 0.53318 0.55077 0.56578 0.60886 Eigenvalues --- 0.63989 0.67352 1.30331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.57404562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73380837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 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0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 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-0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.082554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554392 2.612623 2 9 0 -3.554109 -0.918759 1.742604 3 9 0 -6.940539 -0.985291 -1.485661 4 8 0 -0.784113 0.303315 -1.225321 5 7 0 -2.199477 2.004269 0.782247 6 7 0 1.568151 -1.038735 0.239120 7 7 0 -1.991294 2.741566 -0.328073 8 7 0 -3.824362 3.467289 0.764425 9 7 0 8.693699 0.786778 -1.728507 10 6 0 -1.506140 -0.181082 -0.119018 11 6 0 -0.868129 -1.540056 0.288637 12 6 0 -1.384167 0.833183 1.043657 13 6 0 -2.976524 -0.398000 -0.489640 14 6 0 -0.782419 -2.491870 -0.907143 15 6 0 0.497504 -1.352345 0.898682 16 6 0 -3.934371 -0.761373 0.455048 17 6 0 -3.421652 -0.240907 -1.802850 18 6 0 2.667401 -0.934166 1.067760 19 6 0 -5.270291 -0.964694 0.156682 20 6 0 -4.753936 -0.436102 -2.156033 21 6 0 -3.301377 2.439524 1.411871 22 6 0 2.413736 -1.176018 2.390433 23 6 0 -5.653376 -0.794685 -1.165179 24 6 0 3.972000 -0.574263 0.481010 25 6 0 -2.989403 3.607827 -0.294015 26 6 0 5.156446 -0.667303 1.223906 27 6 0 4.031441 -0.129798 -0.846031 28 6 0 6.373274 -0.316108 0.661458 29 6 0 5.243952 0.222396 -1.419623 30 6 0 6.418303 0.131030 -0.664595 31 6 0 7.678719 0.494274 -1.254014 32 1 0 -1.521192 -1.971802 1.054355 33 1 0 -0.339212 1.142136 1.125819 34 1 0 -1.713627 0.407247 1.991258 35 1 0 -0.121853 -2.073012 -1.666952 36 1 0 -1.771671 -2.649994 -1.342617 37 1 0 -0.383967 -3.456946 -0.587165 38 1 0 -1.023638 1.239230 -1.343996 39 1 0 -2.696358 0.033131 -2.559916 40 1 0 -5.980226 -1.242351 0.925484 41 1 0 -5.096626 -0.315150 -3.176446 42 1 0 -3.668952 1.986818 2.322308 43 1 0 3.092687 -1.145347 3.229625 44 1 0 -3.111391 4.364566 -1.055509 45 1 0 5.134148 -1.028120 2.246444 46 1 0 3.113992 -0.062442 -1.418661 47 1 0 7.288010 -0.391257 1.238441 48 1 0 5.287295 0.568604 -2.446155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737549 4.679105 0.000000 4 O 4.533265 4.239684 6.295226 0.000000 5 N 4.974402 3.361756 6.046367 2.987780 0.000000 6 N 2.561299 5.339701 8.681908 3.078771 4.873385 7 N 5.886118 4.486432 6.302738 2.864857 1.348984 8 N 7.043141 4.501920 5.882084 4.817980 2.186549 9 N 9.345891 12.843920 15.736220 9.503466 11.244886 10 C 3.802850 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350596 2.386870 3.818165 12 C 3.569204 2.875148 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953733 4.144647 6.366074 2.813237 5.007730 15 C 1.744948 4.161222 7.819482 2.982472 4.307449 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218363 3.612100 3.610718 2.754329 3.635554 18 C 2.535283 6.258022 9.941584 4.324642 5.692312 19 C 6.533481 2.337207 2.342529 4.862466 4.316941 20 C 7.371678 4.107542 2.352072 4.143966 4.595015 21 C 5.818014 3.383980 5.776552 4.225492 1.341662 22 C 1.715563 6.008415 10.127337 5.048598 5.829427 23 C 7.477918 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638888 11.095956 5.128579 6.695274 25 C 7.008521 4.995666 6.174806 4.080494 2.086557 26 C 4.699586 8.729608 12.400803 6.498542 7.838492 27 C 4.972452 8.053823 11.023854 4.849847 6.784531 28 C 6.074762 10.004249 13.502427 7.427773 8.882049 29 C 6.290036 9.418481 12.244374 6.031738 7.964165 30 C 6.756562 10.312403 13.430524 7.226264 8.936917 31 C 8.190393 11.711226 14.695764 8.465035 10.198294 32 H 2.790082 2.390678 6.065823 3.303992 4.042679 33 H 3.267976 3.868239 7.411025 2.535629 2.078918 34 H 3.213939 2.281994 6.430299 3.349802 2.061125 35 H 4.399207 4.973706 6.907278 2.506105 5.190310 36 H 4.819703 3.961420 5.432209 3.116259 5.134222 37 H 3.893090 4.681882 7.064348 3.834961 5.915762 38 H 5.159801 4.537322 6.322838 0.973340 2.547310 39 H 6.417858 4.489265 4.494917 2.347515 3.911819 40 H 6.950558 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773589 5.426272 42 H 5.674318 2.965067 5.834153 4.872591 2.128720 43 H 2.451873 6.814871 11.087162 6.080686 6.626970 44 H 7.964927 5.994910 6.593055 4.683889 3.127289 45 H 4.425598 8.703541 12.638375 6.989398 8.069778 46 H 4.903152 7.429028 10.097017 3.919998 6.111321 47 H 6.776311 10.866646 14.499146 8.468278 9.795870 48 H 7.116032 9.895877 12.363538 6.198613 8.278615 6 7 8 9 10 6 N 0.000000 7 N 5.223221 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614295 10.952237 13.042305 0.000000 10 C 3.211713 2.970009 4.411943 10.371303 0.000000 11 C 2.487817 4.469242 5.834312 10.045476 1.555651 12 C 3.587136 2.427380 3.601532 10.452294 1.547717 13 C 4.647118 3.294489 4.151141 11.795448 1.531810 14 C 2.991772 5.402365 6.896313 10.060865 2.546498 15 C 1.296017 4.945620 6.474985 8.868799 2.534198 16 C 5.513738 4.081594 4.241391 12.908634 2.561756 17 C 5.450166 3.621607 4.528111 12.159088 2.551089 18 C 1.380554 6.096129 7.849064 6.862727 4.403864 19 C 6.839340 4.972241 4.701334 14.199107 3.854723 20 C 6.787393 4.590338 4.962826 13.509889 3.842218 21 C 6.098027 2.198853 1.322498 12.509013 3.526198 22 C 2.315602 6.491690 7.944688 7.762485 4.759482 23 C 7.360847 5.159134 5.023254 14.444962 4.320940 24 C 2.460231 6.870969 8.786224 5.387842 5.524911 25 C 6.530396 1.322040 1.355434 12.104171 4.072656 26 C 3.739469 8.069648 9.897519 4.831486 6.813949 27 C 2.841042 6.692260 8.788984 4.832756 5.585337 28 C 4.877475 8.960722 10.877338 3.508941 7.919125 29 C 4.225327 7.738636 9.875916 3.509230 6.886081 30 C 5.070406 8.811893 10.866688 2.596025 7.949331 31 C 6.474458 9.970800 12.051299 1.157967 9.279330 32 H 3.328552 4.934363 5.913744 10.940662 2.140959 33 H 3.029929 2.720543 4.205142 9.479817 2.159224 34 H 3.991356 3.302339 3.914611 11.058622 2.200556 35 H 2.749355 5.335501 7.093314 9.268018 2.809226 36 H 4.031434 5.490579 6.787807 11.021992 2.768254 37 H 3.215782 6.408759 7.849086 10.085429 3.494241 38 H 3.796413 2.055595 4.153762 9.735461 1.936663 39 H 5.212441 3.579645 4.910913 11.445202 2.724057 40 H 7.582252 5.775343 5.182124 15.049423 4.715371 41 H 7.523890 5.205750 5.608562 13.909847 4.717778 42 H 6.396944 3.226252 2.154750 13.064622 3.916327 43 H 3.358377 7.322033 8.671747 7.725770 5.769959 44 H 7.264285 2.101882 2.150719 12.353689 4.910882 45 H 4.092163 8.462305 10.132127 5.636000 7.099740 46 H 2.467998 5.925858 8.084901 5.652460 4.800914 47 H 5.842487 9.918368 11.772760 3.488053 8.900783 48 H 4.860686 7.885803 10.086253 3.488009 7.219997 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493058 17 C 3.547194 3.661641 1.395470 3.582551 4.888083 18 C 3.670709 4.420329 5.879359 4.269420 2.216284 19 C 4.441564 4.372762 2.449539 4.858496 5.828233 20 C 4.721718 4.817099 2.436700 4.643151 6.143973 21 C 4.797855 2.528162 3.431154 6.003467 5.391951 22 C 3.914168 4.502751 6.160766 4.777121 2.434823 23 C 5.056456 5.074943 2.789130 5.164613 6.511822 24 C 4.939293 5.566507 7.018206 5.311185 3.584967 25 C 5.598213 3.473441 4.010621 6.515596 6.179348 26 C 6.158890 6.712940 8.315886 6.568145 4.720254 27 C 5.223226 5.816104 7.022145 5.362497 4.126422 28 C 7.353568 7.851423 9.420746 7.641884 5.971159 29 C 6.586495 7.097378 8.296143 6.629255 5.512088 30 C 7.536131 8.018085 9.411336 7.667387 6.300801 31 C 8.920027 9.355751 10.719824 8.979323 7.721008 32 H 1.095088 2.808350 2.641735 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721355 1.089914 2.897963 4.203897 3.029684 35 H 2.159930 4.169750 3.512958 1.090458 2.735954 36 H 2.170102 4.239928 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687788 3.764323 3.749631 39 H 3.732505 3.917610 2.133168 3.573577 4.907362 40 H 5.160207 5.044360 3.426037 5.651284 6.478719 41 H 5.602445 5.736749 3.423540 5.338560 6.998338 42 H 4.941586 2.861129 3.751515 6.230575 5.525945 43 H 4.949067 5.360528 7.157289 5.826012 3.494441 44 H 6.457826 4.456508 4.797961 7.242709 7.037475 45 H 6.334226 6.884735 8.582902 6.862466 4.839427 46 H 4.577718 5.205632 6.170095 4.620151 3.725580 47 H 8.291228 8.760357 10.408985 8.610920 6.866593 48 H 7.057959 7.533738 8.547103 6.969683 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767391 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400285 4.187315 6.864875 4.128054 4.807191 22 C 6.649520 7.246366 1.368321 8.004910 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908627 7.745530 1.475054 9.256218 9.116745 25 C 4.532545 4.156462 7.381298 5.129671 4.788950 26 C 9.123757 9.106417 2.508175 10.485431 10.473447 27 C 8.096040 7.515082 2.483990 9.392801 8.887788 28 C 10.319322 10.100448 3.778964 11.672535 11.479000 29 C 9.419331 8.686438 3.763419 10.697814 10.046575 30 C 10.451212 9.912551 4.266727 11.768532 11.285607 31 C 11.805143 11.138221 5.704769 13.107079 12.500006 32 H 2.765455 3.843353 4.315226 3.984448 4.807868 33 H 4.122918 4.471168 3.654329 5.449175 5.722864 34 H 2.942332 4.211022 4.673932 4.230574 5.211021 35 H 4.556158 3.776738 4.068852 5.573188 4.937091 36 H 3.387589 2.956003 5.334730 4.162749 3.802219 37 H 4.577957 4.587846 4.291159 5.535413 5.539267 38 H 3.963752 2.855140 4.915687 5.014317 4.169084 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333116 4.694767 7.089105 3.995704 5.206080 43 H 7.564738 8.281330 2.213397 8.911510 9.543470 44 H 5.406878 4.676020 8.122762 5.876331 5.191870 45 H 9.247610 9.498326 2.735501 10.612421 10.840041 46 H 7.326576 6.549359 2.672384 8.578577 7.911235 47 H 11.255777 11.134133 4.655525 12.617843 12.511312 48 H 9.758326 8.770115 4.633547 10.981274 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757436 8.824176 0.000000 24 C 7.927889 2.536965 9.767619 0.000000 25 C 2.091005 7.699697 5.218983 8.157920 0.000000 26 C 9.012351 3.023579 11.071413 1.401236 9.323930 27 C 8.091338 3.766463 9.712858 1.400757 7.972880 28 C 10.087393 4.405308 12.173986 2.421843 10.196564 29 C 9.271227 4.947950 10.947645 2.421763 8.973086 30 C 10.203579 5.203664 12.117464 2.791818 10.036452 31 C 11.465315 6.617546 13.394553 4.229876 11.154579 32 H 4.770396 4.231080 4.835998 5.697104 5.925031 33 H 3.246454 3.814683 6.102482 4.684907 3.888325 34 H 2.643254 4.438603 5.189350 5.964106 4.134463 35 H 6.320721 4.867873 5.699442 4.860003 6.509972 36 H 5.985850 5.798785 4.305959 6.373699 6.460864 37 H 6.875739 4.679303 5.931981 5.331539 7.535599 38 H 3.771419 5.620936 5.059966 5.619235 3.252221 39 H 4.683147 7.216721 3.372613 7.354125 4.242479 40 H 4.579193 8.521096 2.162894 9.984523 5.827214 41 H 5.644803 9.388119 2.141289 9.781825 5.304578 42 H 1.081180 6.856184 4.882342 8.266417 3.151920 43 H 7.552455 1.079888 9.794431 2.941804 8.485312 44 H 3.135258 8.549831 5.752528 8.770824 1.080467 45 H 9.158556 2.728231 11.316551 2.161789 9.692162 46 H 7.445046 4.029840 8.801544 2.146367 7.210211 47 H 10.962596 5.069663 13.168888 3.406335 11.134016 48 H 9.599479 5.890130 11.099447 3.406529 9.075919 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151112 8.075784 7.530089 8.391202 33 H 5.786704 4.960707 6.884735 6.204588 7.063421 34 H 6.995812 6.429963 8.227367 7.750882 8.559096 35 H 6.180091 4.658310 7.120034 5.841398 6.973963 36 H 7.649635 6.346188 8.706519 7.581261 8.675799 37 H 6.462063 5.534687 7.555411 6.775250 7.690933 38 H 6.958622 5.260802 7.820181 6.349989 7.554613 39 H 8.744967 6.944583 9.631067 8.024002 9.310149 40 H 11.155501 10.227880 12.390989 11.559722 12.575295 41 H 11.163001 9.422675 12.094962 10.502520 11.794153 42 H 9.281082 8.591536 10.435909 9.826245 10.682614 43 H 2.917283 4.303902 4.247984 5.302280 5.277671 44 H 9.943468 8.441755 10.715202 9.332840 10.435070 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388716 3.331485 0.000000 34 H 9.937582 2.564116 1.782712 0.000000 35 H 8.222555 3.061683 4.264269 4.697652 0.000000 36 H 9.960128 2.503629 4.746090 4.523806 1.777639 37 H 9.003540 2.488679 4.907940 4.832003 1.774801 38 H 8.734648 4.038609 2.564732 3.506023 3.447965 39 H 10.467104 4.296943 4.513388 4.671071 3.444024 40 H 13.940332 4.520143 6.127557 4.696905 6.459974 41 H 12.944511 5.781687 6.577701 6.218658 5.487897 42 H 11.991139 4.678808 3.637615 2.535337 6.706588 43 H 6.619900 5.167466 4.629958 5.200457 5.930455 44 H 11.464948 6.865115 4.777784 5.186223 7.124157 45 H 4.587563 6.826797 5.993620 7.001244 6.635663 46 H 4.601497 5.589848 4.455335 5.929086 3.817688 47 H 2.673790 8.951762 7.780649 9.068286 8.134844 48 H 2.673132 8.066147 6.689209 8.290330 6.069940 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799588 0.000000 39 H 3.088046 4.628125 2.393977 0.000000 40 H 4.983741 6.205695 5.989703 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502538 4.297242 42 H 6.207365 6.992191 4.582396 5.347797 4.209589 43 H 6.843343 5.656722 6.599117 8.271677 9.361422 44 H 7.147121 8.296640 3.769571 4.604000 6.602429 45 H 7.949980 6.661691 7.480004 9.249010 11.194648 46 H 5.529098 4.944671 4.338192 5.922143 9.465306 47 H 9.687186 8.461118 8.854996 10.690895 13.299188 48 H 7.836209 7.198896 6.441457 8.002399 11.899771 41 42 43 44 45 41 H 0.000000 42 H 6.129731 0.000000 43 H 10.430332 7.506893 0.000000 44 H 5.508109 4.168238 9.338742 0.000000 45 H 11.601069 9.305384 2.268910 10.390999 0.000000 46 H 8.400472 8.012656 4.772809 7.647593 4.294946 47 H 13.148241 11.264325 4.704700 11.663087 2.461866 48 H 10.447017 10.245190 6.322058 9.321006 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865731114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000694 -0.000003143 -0.000001917 2 9 0.000000407 -0.000002413 -0.000000371 3 9 -0.000000279 0.000001261 0.000000209 4 8 -0.000000219 0.000001414 0.000000650 5 7 -0.000000032 -0.000001190 0.000003216 6 7 0.000000001 -0.000000191 -0.000001551 7 7 -0.000000171 0.000000207 0.000004031 8 7 -0.000000188 -0.000001374 0.000005050 9 7 -0.000000462 0.000002725 -0.000000556 10 6 -0.000000172 -0.000000006 0.000000205 11 6 0.000000107 -0.000000370 -0.000001653 12 6 0.000000090 -0.000001422 0.000001387 13 6 -0.000000186 0.000000316 0.000000167 14 6 0.000000021 0.000001050 -0.000002793 15 6 0.000000447 -0.000001085 -0.000001656 16 6 0.000000224 -0.000000822 -0.000000223 17 6 -0.000000159 0.000001918 0.000000688 18 6 0.000000067 -0.000001208 -0.000001556 19 6 0.000000206 -0.000000631 0.000000039 20 6 -0.000000373 0.000002275 0.000000407 21 6 0.000000223 -0.000002069 0.000003563 22 6 0.000000486 -0.000002785 -0.000001610 23 6 -0.000000199 0.000000954 0.000000275 24 6 0.000000223 -0.000000276 -0.000001329 25 6 -0.000000469 0.000000297 0.000005020 26 6 0.000000485 -0.000001110 -0.000001625 27 6 -0.000000154 0.000001370 -0.000000992 28 6 0.000000093 -0.000000273 -0.000001605 29 6 -0.000000132 0.000002075 -0.000000581 30 6 -0.000000096 0.000001292 -0.000000957 31 6 -0.000000369 0.000002077 -0.000000712 32 1 0.000000354 -0.000001437 -0.000001999 33 1 0.000000123 -0.000001439 0.000001564 34 1 0.000000378 -0.000002556 0.000000896 35 1 -0.000000172 0.000001993 -0.000002397 36 1 -0.000000025 0.000001482 -0.000002782 37 1 0.000000155 0.000000653 -0.000004054 38 1 -0.000000335 0.000001528 0.000001803 39 1 -0.000000540 0.000002913 0.000000655 40 1 0.000000246 -0.000001620 -0.000000280 41 1 -0.000000609 0.000003490 0.000000657 42 1 0.000000301 -0.000003120 0.000003181 43 1 0.000000693 -0.000003731 -0.000001886 44 1 -0.000000536 0.000001058 0.000006035 45 1 0.000000475 -0.000002351 -0.000002103 46 1 -0.000000306 0.000001901 -0.000000574 47 1 0.000000221 -0.000000949 -0.000001741 48 1 -0.000000537 0.000003323 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006035 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000073 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 75 147 DE= 1.00D-11 DEPred=-1.08D-11 R=-9.24D-01 Trust test=-9.24D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00210 0.00295 0.00406 0.00534 0.00619 Eigenvalues --- 0.00695 0.00957 0.01348 0.01519 0.01538 Eigenvalues --- 0.01642 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02266 Eigenvalues --- 0.02273 0.02281 0.02287 0.02320 0.02501 Eigenvalues --- 0.02528 0.02763 0.02809 0.03080 0.04127 Eigenvalues --- 0.04909 0.05222 0.05344 0.05640 0.05717 Eigenvalues --- 0.05750 0.05868 0.06945 0.07134 0.07328 Eigenvalues --- 0.07875 0.08506 0.08757 0.09269 0.12392 Eigenvalues --- 0.14601 0.14890 0.15464 0.15952 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16097 0.16354 0.17286 Eigenvalues --- 0.17672 0.19527 0.20804 0.21192 0.22043 Eigenvalues --- 0.22509 0.22753 0.23314 0.23937 0.24118 Eigenvalues --- 0.24304 0.24609 0.24927 0.24985 0.25242 Eigenvalues --- 0.25327 0.25868 0.25994 0.27162 0.28026 Eigenvalues --- 0.28453 0.29207 0.29757 0.31167 0.31731 Eigenvalues --- 0.32703 0.33945 0.34187 0.34303 0.34573 Eigenvalues --- 0.34580 0.34684 0.34798 0.35175 0.35326 Eigenvalues --- 0.35473 0.35538 0.35545 0.35597 0.35663 Eigenvalues --- 0.35723 0.35772 0.36004 0.36112 0.36529 Eigenvalues --- 0.37052 0.40512 0.41043 0.42380 0.42617 Eigenvalues --- 0.43104 0.43541 0.44596 0.45938 0.46396 Eigenvalues --- 0.46846 0.47060 0.47366 0.47569 0.47675 Eigenvalues --- 0.48121 0.49888 0.50028 0.50410 0.52680 Eigenvalues --- 0.52925 0.53297 0.55077 0.56576 0.60860 Eigenvalues --- 0.63986 0.67246 1.30322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.18415815D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09765903D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.697035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554381 2.612622 2 9 0 -3.554114 -0.918785 1.742593 3 9 0 -6.940531 -0.985269 -1.485686 4 8 0 -0.784107 0.303340 -1.225299 5 7 0 -2.199488 2.004263 0.782282 6 7 0 1.568155 -1.038737 0.239116 7 7 0 -1.991291 2.741583 -0.328020 8 7 0 -3.824402 3.467252 0.764441 9 7 0 8.693706 0.786741 -1.728531 10 6 0 -1.506139 -0.181074 -0.119007 11 6 0 -0.868125 -1.540052 0.288633 12 6 0 -1.384176 0.833177 1.043683 13 6 0 -2.976520 -0.397990 -0.489640 14 6 0 -0.782413 -2.491851 -0.907157 15 6 0 0.497507 -1.352343 0.898679 16 6 0 -3.934371 -0.761380 0.455038 17 6 0 -3.421643 -0.240875 -1.802848 18 6 0 2.667405 -0.934163 1.067757 19 6 0 -5.270289 -0.964699 0.156663 20 6 0 -4.753925 -0.436066 -2.156040 21 6 0 -3.301415 2.439485 1.411883 22 6 0 2.413738 -1.176008 2.390432 23 6 0 -5.653369 -0.794667 -1.165196 24 6 0 3.972004 -0.574266 0.481005 25 6 0 -2.989417 3.607824 -0.293973 26 6 0 5.156439 -0.667210 1.223930 27 6 0 4.031458 -0.129905 -0.846071 28 6 0 6.373267 -0.316024 0.661477 29 6 0 5.243969 0.222278 -1.419669 30 6 0 6.418308 0.131008 -0.664611 31 6 0 7.678725 0.494243 -1.254035 32 1 0 -1.521187 -1.971807 1.054346 33 1 0 -0.339222 1.142133 1.125853 34 1 0 -1.713639 0.407228 1.991276 35 1 0 -0.121851 -2.072982 -1.666964 36 1 0 -1.771665 -2.649977 -1.342631 37 1 0 -0.383955 -3.456929 -0.587191 38 1 0 -1.023630 1.239256 -1.343961 39 1 0 -2.696347 0.033178 -2.559907 40 1 0 -5.980227 -1.242369 0.925458 41 1 0 -5.096611 -0.315096 -3.176453 42 1 0 -3.669005 1.986756 2.322302 43 1 0 3.092687 -1.145339 3.229624 44 1 0 -3.111399 4.364575 -1.055457 45 1 0 5.134134 -1.027940 2.246499 46 1 0 3.114018 -0.062622 -1.418724 47 1 0 7.287994 -0.391097 1.238485 48 1 0 5.287322 0.568404 -2.446228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442010 0.000000 3 F 8.737556 4.679105 0.000000 4 O 4.533249 4.239683 6.295226 0.000000 5 N 4.974385 3.361758 6.046360 2.987779 0.000000 6 N 2.561299 5.339707 8.681909 3.078769 4.873399 7 N 5.886095 4.486441 6.302745 2.864862 1.348984 8 N 7.043130 4.501906 5.882030 4.817966 2.186550 9 N 9.345894 12.843933 15.736211 9.503465 11.244920 10 C 3.802841 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350599 2.386869 3.818165 12 C 3.569187 2.875148 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827080 14 C 3.953741 4.144640 6.366074 2.813238 5.007729 15 C 1.744948 4.161226 7.819485 2.982466 4.307451 16 C 5.222686 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258030 9.941585 4.324633 5.692318 19 C 6.533486 2.337207 2.342529 4.862466 4.316937 20 C 7.371679 4.107542 2.352072 4.143967 4.595007 21 C 5.818005 3.383963 5.776505 4.225480 1.341662 22 C 1.715563 6.008421 10.127340 5.048583 5.829419 23 C 7.477922 3.588525 1.340086 4.991888 4.853449 24 C 3.981457 7.638898 11.095955 5.128573 6.695290 25 C 7.008502 4.995666 6.174786 4.080487 2.086557 26 C 4.699586 8.729607 12.400801 6.498521 7.838463 27 C 4.972455 8.053845 11.023851 4.849864 6.784607 28 C 6.074763 10.004251 13.502423 7.427755 8.882031 29 C 6.290039 9.418503 12.244369 6.031754 7.964240 30 C 6.756564 10.312415 13.430518 7.226261 8.936946 31 C 8.190395 11.711239 14.695757 8.465034 10.198326 32 H 2.790086 2.390676 6.065831 3.303992 4.042678 33 H 3.267953 3.868240 7.411022 2.535628 2.078918 34 H 3.213928 2.281996 6.430297 3.349803 2.061125 35 H 4.399214 4.973698 6.907270 2.506104 5.190309 36 H 4.819709 3.961408 5.432209 3.116267 5.134222 37 H 3.893104 4.681878 7.064353 3.834961 5.915762 38 H 5.159780 4.537324 6.322840 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347516 3.911812 40 H 6.950566 2.580396 2.608045 5.832207 4.985490 41 H 8.324264 5.190448 2.589954 4.773590 5.426263 42 H 5.674317 2.965035 5.834088 4.872577 2.128720 43 H 2.451872 6.814878 11.087166 6.080670 6.626960 44 H 7.964906 5.994913 6.593041 4.683884 3.127289 45 H 4.425597 8.703533 12.638376 6.989367 8.069709 46 H 4.903156 7.429060 10.097015 3.920041 6.111448 47 H 6.776310 10.866641 14.499140 8.468252 9.795825 48 H 7.116035 9.895905 12.363532 6.198643 8.278725 6 7 8 9 10 6 N 0.000000 7 N 5.223229 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614294 10.952260 13.042357 0.000000 10 C 3.211717 2.970014 4.411928 10.371310 0.000000 11 C 2.487817 4.469246 5.834300 10.045473 1.555651 12 C 3.587151 2.427380 3.601531 10.452322 1.547717 13 C 4.647119 3.294498 4.151111 11.795449 1.531810 14 C 2.991765 5.402372 6.896292 10.060847 2.546498 15 C 1.296017 4.945618 6.474984 8.868798 2.534197 16 C 5.513741 4.081604 4.241362 12.908639 2.561755 17 C 5.450165 3.621613 4.528067 12.159079 2.551089 18 C 1.380554 6.096125 7.849077 6.862728 4.403864 19 C 6.839343 4.972250 4.701294 14.199107 3.854723 20 C 6.787392 4.590344 4.962772 13.509878 3.842218 21 C 6.098043 2.198852 1.322498 12.509064 3.526183 22 C 2.315602 6.491670 7.944690 7.762489 4.759476 23 C 7.360847 5.159142 5.023203 14.444955 4.320940 24 C 2.460230 6.870973 8.786248 5.387843 5.524914 25 C 6.530404 1.322040 1.355434 12.104207 4.072650 26 C 3.739475 8.069602 9.897496 4.831486 6.813939 27 C 2.841033 6.692333 8.789074 4.832755 5.585358 28 C 4.877479 8.960686 10.877327 3.508941 7.919117 29 C 4.225321 7.738707 9.876009 3.509230 6.886100 30 C 5.070405 8.811910 10.866730 2.596025 7.949336 31 C 6.474457 9.970820 12.051347 1.157967 9.279336 32 H 3.328552 4.934367 5.913730 10.940659 2.140960 33 H 3.029948 2.720536 4.205148 9.479852 2.159224 34 H 3.991372 3.302339 3.914613 11.058653 2.200557 35 H 2.749350 5.335505 7.093293 9.268001 2.809224 36 H 4.031429 5.490591 6.787781 11.021975 2.768256 37 H 3.215769 6.408764 7.849068 10.085401 3.494241 38 H 3.796411 2.055600 4.153751 9.735465 1.936664 39 H 5.212438 3.579648 4.910872 11.445189 2.724058 40 H 7.582256 5.775353 5.182088 15.049427 4.715370 41 H 7.523888 5.205754 5.608504 13.909830 4.717778 42 H 6.396962 3.226252 2.154750 13.064682 3.916308 43 H 3.358377 7.322010 8.671750 7.725778 5.769952 44 H 7.264291 2.101882 2.150719 12.353721 4.910878 45 H 4.092176 8.462218 10.132059 5.635999 7.099720 46 H 2.467981 5.925992 8.085042 5.652460 4.800953 47 H 5.842494 9.918304 11.772720 3.488053 8.900768 48 H 4.860676 7.885919 10.086388 3.488010 7.220027 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845119 4.493061 17 C 3.547197 3.661639 1.395470 3.582554 4.888083 18 C 3.670709 4.420337 5.879358 4.269417 2.216284 19 C 4.441565 4.372761 2.449539 4.858492 5.828236 20 C 4.721722 4.817096 2.436700 4.643153 6.143974 21 C 4.797843 2.528162 3.431124 6.003449 5.391952 22 C 3.914168 4.502745 6.160764 4.777125 2.434822 23 C 5.056458 5.074941 2.789130 5.164613 6.511824 24 C 4.939292 5.566523 7.018206 5.311178 3.584967 25 C 5.598208 3.473440 4.010611 6.515589 6.179346 26 C 6.158897 6.712921 8.315879 6.568167 4.720259 27 C 5.223216 5.816166 7.022156 5.362451 4.126417 28 C 7.353572 7.851412 9.420739 7.641898 5.971162 29 C 6.586486 7.097437 8.296152 6.629212 5.512084 30 C 7.536128 8.018109 9.411337 7.667373 6.300801 31 C 8.920024 9.355777 10.719825 8.979307 7.721007 32 H 1.095088 2.808349 2.641739 2.159567 2.117332 33 H 2.859159 1.092764 3.455016 4.187528 2.640859 34 H 2.721357 1.089914 2.897963 4.203898 3.029690 35 H 2.159931 4.169752 3.512951 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697362 4.010988 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764325 3.749624 39 H 3.732510 3.917608 2.133169 3.573583 4.907361 40 H 5.160208 5.044359 3.426038 5.651279 6.478723 41 H 5.602449 5.736746 3.423540 5.338565 6.998339 42 H 4.941570 2.861129 3.751476 6.230549 5.525949 43 H 4.949067 5.360520 7.157286 5.826016 3.494440 44 H 6.457823 4.456507 4.797955 7.242703 7.037471 45 H 6.334241 6.884685 8.582890 6.862515 4.839438 46 H 4.577700 5.205733 6.170116 4.620069 3.725570 47 H 8.291236 8.760327 10.408973 8.610948 6.866598 48 H 7.057944 7.533821 8.547119 6.969618 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767387 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392056 8.106609 2.427897 0.000000 21 C 3.400254 4.187276 6.864891 4.128015 4.807146 22 C 6.649523 7.246361 1.368322 8.004914 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908632 7.745525 1.475054 9.256221 9.116740 25 C 4.532538 4.156442 7.381300 5.129660 4.788927 26 C 9.123754 9.106407 2.508176 10.485429 10.473440 27 C 8.096053 7.515082 2.483991 9.392809 8.887785 28 C 10.319320 10.100437 3.778965 11.672533 11.478991 29 C 9.419344 8.686437 3.763420 10.697821 10.046569 30 C 10.451217 9.912544 4.266728 11.768534 11.285599 31 C 11.805148 11.138213 5.704770 13.107081 12.499995 32 H 2.765458 3.843360 4.315227 3.984454 4.807877 33 H 4.122917 4.471166 3.654338 5.449173 5.722861 34 H 2.942333 4.211021 4.673944 4.230573 5.211019 35 H 4.556149 3.776733 4.068852 5.573179 4.937084 36 H 3.387581 2.956011 5.334728 4.162742 3.802225 37 H 4.577956 4.587851 4.291153 5.535413 5.539273 38 H 3.963755 2.855141 4.915676 5.014320 4.169086 39 H 3.354686 1.083650 6.547177 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869978 3.400267 1.083194 42 H 3.333069 4.694720 7.089128 3.995646 5.206022 43 H 7.564740 8.281325 2.213398 8.911515 9.543468 44 H 5.406875 4.676005 8.122760 5.876326 5.191852 45 H 9.247603 9.498316 2.735503 10.612419 10.840036 46 H 7.326598 6.549366 2.672384 8.578590 7.911235 47 H 11.255771 11.134119 4.655525 12.617838 12.511301 48 H 9.758344 8.770116 4.633547 10.981284 10.095534 21 22 23 24 25 21 C 0.000000 22 C 6.833178 0.000000 23 C 4.757390 8.824178 0.000000 24 C 7.927916 2.536967 9.767618 0.000000 25 C 2.091005 7.699686 5.218965 8.157932 0.000000 26 C 9.012335 3.023576 11.071410 1.401236 9.323890 27 C 8.091424 3.766470 9.712858 1.400757 7.972962 28 C 10.087389 4.405307 12.173981 2.421843 10.196535 29 C 9.271315 4.947957 10.947644 2.421763 8.973169 30 C 10.203622 5.203668 12.117460 2.791818 10.036479 31 C 11.465364 6.617550 13.394548 4.229876 11.154612 32 H 4.770382 4.231082 4.836006 5.697104 5.925027 33 H 3.246463 3.814673 6.102479 4.684926 3.888325 34 H 2.643256 4.438603 5.189349 5.964125 4.134464 35 H 6.320703 4.867877 5.699434 4.859997 6.509961 36 H 5.985825 5.798788 4.305959 6.373693 6.460857 37 H 6.875724 4.679308 5.931986 5.331526 7.535592 38 H 3.771410 5.620915 5.059968 5.619228 3.252216 39 H 4.683112 7.216713 3.372613 7.354117 4.242457 40 H 4.579159 8.521104 2.162894 9.984529 5.827206 41 H 5.644756 9.388116 2.141290 9.781818 5.304551 42 H 1.081180 6.856200 4.882280 8.266453 3.151920 43 H 7.552463 1.079887 9.794433 2.941808 8.485299 44 H 3.135258 8.549815 5.752515 8.770830 1.080467 45 H 9.158499 2.728222 11.316549 2.161789 9.692079 46 H 7.445177 4.029850 8.801548 2.146367 7.210351 47 H 10.962566 5.069659 13.168881 3.406335 11.133956 48 H 9.599602 5.890139 11.099446 3.406530 9.076050 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151102 8.075789 7.530080 8.391200 33 H 5.786678 4.960787 6.884721 6.204663 7.063452 34 H 6.995799 6.430022 8.227363 7.750939 8.559123 35 H 6.180114 4.658261 7.120049 5.841353 6.973949 36 H 7.649656 6.346146 8.706533 7.581221 8.675785 37 H 6.462094 5.534617 7.555429 6.775184 7.690908 38 H 6.958587 5.260838 7.820152 6.350022 7.554613 39 H 8.744954 6.944580 9.631052 8.023997 9.310138 40 H 11.155503 10.227890 12.390990 11.559732 12.575300 41 H 11.162993 9.422666 12.094951 10.502508 11.794140 42 H 9.281079 8.591623 10.435918 9.826334 10.682666 43 H 2.917274 4.303916 4.247982 5.302294 5.277678 44 H 9.943421 8.441836 10.715165 9.332923 10.435093 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388749 3.331483 0.000000 34 H 9.937611 2.564114 1.782712 0.000000 35 H 8.222539 3.061683 4.264275 4.697654 0.000000 36 H 9.960113 2.503628 4.746093 4.523804 1.777639 37 H 9.003513 2.488681 4.907942 4.832004 1.774800 38 H 8.734651 4.038610 2.564728 3.506022 3.447964 39 H 10.467092 4.296951 4.513385 4.671070 3.444022 40 H 13.940337 4.520147 6.127556 4.696905 6.459964 41 H 12.944495 5.781696 6.577697 6.218656 5.487892 42 H 11.991196 4.678788 3.637628 2.535340 6.706565 43 H 6.619908 5.167467 4.629945 5.200455 5.930460 44 H 11.464976 6.865113 4.777783 5.186224 7.124148 45 H 4.587562 6.826815 5.993554 7.001202 6.635712 46 H 4.601497 5.589830 4.455466 5.929177 3.817594 47 H 2.673790 8.951772 7.780611 9.068264 8.134874 48 H 2.673132 8.066132 6.689314 8.290408 6.069870 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960516 4.799588 0.000000 39 H 3.088060 4.628133 2.393978 0.000000 40 H 4.983732 6.205695 5.989706 4.955669 0.000000 41 H 4.457560 6.227722 4.728976 2.502537 4.297242 42 H 6.207328 6.992169 4.582385 5.347756 4.209533 43 H 6.843345 5.656728 6.599094 8.271668 9.361430 44 H 7.147118 8.296635 3.769567 4.603981 6.602426 45 H 7.950026 6.661763 7.479949 9.248996 11.194648 46 H 5.529023 4.944551 4.338273 5.922147 9.465321 47 H 9.687214 8.461159 8.854952 10.690878 13.299186 48 H 7.836147 7.198798 6.441517 8.002397 11.899783 41 42 43 44 45 41 H 0.000000 42 H 6.129673 0.000000 43 H 10.430328 7.506913 0.000000 44 H 5.508087 4.168238 9.338724 0.000000 45 H 11.601064 9.305342 2.268881 10.390906 0.000000 46 H 8.400464 8.012780 4.772827 7.647735 4.294946 47 H 13.148228 11.264310 4.704691 11.663017 2.461864 48 H 10.447003 10.245311 6.322075 9.321141 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893968 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873011880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2539 2079. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 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 0.000000544 -0.000003164 -0.000001923 2 9 0.000000374 -0.000002450 -0.000000310 3 9 -0.000000185 0.000001268 0.000000229 4 8 -0.000000324 0.000001460 0.000000600 5 7 -0.000000207 -0.000001080 0.000002720 6 7 0.000000180 -0.000000243 -0.000001371 7 7 -0.000000224 0.000000190 0.000003684 8 7 -0.000000085 -0.000001148 0.000005106 9 7 -0.000000304 0.000002780 -0.000000629 10 6 0.000000142 0.000000021 0.000000202 11 6 0.000000186 -0.000000505 -0.000001560 12 6 0.000000180 -0.000001331 0.000001383 13 6 -0.000000021 0.000000357 0.000000237 14 6 -0.000000003 0.000001002 -0.000002801 15 6 0.000000157 -0.000001069 -0.000001676 16 6 0.000000163 -0.000000917 0.000000009 17 6 -0.000000458 0.000001938 0.000000314 18 6 0.000000451 -0.000001031 -0.000001493 19 6 -0.000000028 -0.000000609 -0.000000171 20 6 -0.000000360 0.000002245 0.000000517 21 6 0.000000118 -0.000001980 0.000003923 22 6 0.000000592 -0.000002739 -0.000001922 23 6 -0.000000122 0.000000971 0.000000252 24 6 0.000000069 -0.000000352 -0.000001364 25 6 -0.000000276 -0.000000029 0.000005208 26 6 0.000000150 -0.000001113 -0.000001710 27 6 -0.000000163 0.000001272 -0.000000728 28 6 0.000000198 -0.000000381 -0.000001466 29 6 -0.000000353 0.000002136 -0.000000608 30 6 -0.000000104 0.000001286 -0.000000975 31 6 -0.000000336 0.000002089 -0.000000726 32 1 0.000000358 -0.000001425 -0.000002034 33 1 0.000000108 -0.000001400 0.000001596 34 1 0.000000329 -0.000002620 0.000000941 35 1 -0.000000166 0.000002014 -0.000002387 36 1 -0.000000088 0.000001488 -0.000002805 37 1 0.000000143 0.000000674 -0.000004034 38 1 -0.000000354 0.000001553 0.000001851 39 1 -0.000000462 0.000002902 0.000000675 40 1 0.000000296 -0.000001609 -0.000000253 41 1 -0.000000577 0.000003465 0.000000730 42 1 0.000000245 -0.000003166 0.000003270 43 1 0.000000712 -0.000003743 -0.000001891 44 1 -0.000000526 0.000001001 0.000006047 45 1 0.000000513 -0.000002394 -0.000002147 46 1 -0.000000247 0.000001990 -0.000000537 47 1 0.000000276 -0.000001007 -0.000001771 48 1 -0.000000509 0.000003404 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001655 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 0.000000051 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 75 148 DE= 6.82D-12 DEPred=-5.70D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00178 0.00288 0.00411 0.00530 0.00617 Eigenvalues --- 0.00695 0.00958 0.01345 0.01520 0.01539 Eigenvalues --- 0.01642 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02266 Eigenvalues --- 0.02273 0.02282 0.02288 0.02320 0.02501 Eigenvalues --- 0.02530 0.02764 0.02807 0.03074 0.04131 Eigenvalues --- 0.04912 0.05221 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05867 0.06950 0.07133 0.07341 Eigenvalues --- 0.07880 0.08508 0.08784 0.09279 0.12399 Eigenvalues --- 0.14664 0.14933 0.15467 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16001 0.16008 0.16014 Eigenvalues --- 0.16028 0.16059 0.16098 0.16355 0.17291 Eigenvalues --- 0.17689 0.19613 0.20838 0.21195 0.22043 Eigenvalues --- 0.22509 0.22753 0.23312 0.23933 0.24122 Eigenvalues --- 0.24306 0.24608 0.24928 0.24986 0.25242 Eigenvalues --- 0.25329 0.25872 0.25996 0.27162 0.28026 Eigenvalues --- 0.28490 0.29227 0.29769 0.31172 0.31769 Eigenvalues --- 0.32711 0.33952 0.34194 0.34313 0.34573 Eigenvalues --- 0.34579 0.34685 0.34804 0.35213 0.35319 Eigenvalues --- 0.35473 0.35538 0.35556 0.35599 0.35663 Eigenvalues --- 0.35723 0.35774 0.36005 0.36111 0.36554 Eigenvalues --- 0.37060 0.40530 0.41192 0.42369 0.42637 Eigenvalues --- 0.43124 0.43549 0.44567 0.45944 0.46416 Eigenvalues --- 0.46845 0.47088 0.47367 0.47576 0.47676 Eigenvalues --- 0.48118 0.49881 0.50133 0.50459 0.52676 Eigenvalues --- 0.52926 0.53319 0.55078 0.56578 0.60879 Eigenvalues --- 0.63989 0.67374 1.30339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.92327252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60244 0.39756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 0.00000 -0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 -0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 -0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 -0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 0.00000 2.07652 A74 2.10123 -0.00000 -0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 -0.00000 0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 -0.00000 0.00000 2.10287 A77 2.09331 0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.08757 0.00000 -0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 -0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 0.00000 2.10013 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 -0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D4 3.12640 0.00000 -0.00000 0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 -0.00000 0.00000 -0.00000 -2.89691 D6 -0.81804 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 -0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 -0.00000 0.00000 0.00000 -0.00733 D29 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D30 -0.92498 -0.00000 0.00000 -0.00000 0.00000 -0.92498 D31 1.22746 0.00000 0.00000 -0.00000 0.00000 1.22746 D32 -3.00605 0.00000 0.00000 -0.00000 0.00000 -3.00605 D33 -2.99103 0.00000 0.00000 -0.00000 0.00000 -2.99103 D34 -0.83859 0.00000 0.00000 -0.00000 0.00000 -0.83858 D35 1.21109 0.00000 0.00000 -0.00000 0.00000 1.21109 D36 1.16895 -0.00000 0.00000 -0.00000 0.00000 1.16895 D37 -2.96179 -0.00000 0.00000 -0.00000 0.00000 -2.96179 D38 -0.91212 -0.00000 0.00000 -0.00000 0.00000 -0.91212 D39 1.29118 -0.00000 -0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 -0.00000 -0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 -0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 -0.00000 0.00000 -0.00000 -0.00000 -2.94435 D43 1.25839 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0.00000 0.00302 D80 -3.13685 -0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95584 0.00000 0.00003 -0.00000 0.00003 -2.95581 D90 0.18586 0.00000 0.00003 -0.00000 0.00003 0.18589 D91 0.19420 0.00000 0.00003 -0.00000 0.00003 0.19423 D92 -2.94729 0.00000 0.00003 -0.00000 0.00003 -2.94725 D93 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 -0.00000 0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 -0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.130999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554378 2.612624 2 9 0 -3.554114 -0.918780 1.742595 3 9 0 -6.940532 -0.985284 -1.485683 4 8 0 -0.784109 0.303335 -1.225304 5 7 0 -2.199489 2.004266 0.782271 6 7 0 1.568155 -1.038734 0.239118 7 7 0 -1.991298 2.741578 -0.328037 8 7 0 -3.824392 3.467267 0.764439 9 7 0 8.693706 0.786743 -1.728526 10 6 0 -1.506140 -0.181075 -0.119010 11 6 0 -0.868126 -1.540051 0.288636 12 6 0 -1.384177 0.833181 1.043676 13 6 0 -2.976522 -0.397994 -0.489640 14 6 0 -0.782414 -2.491855 -0.907151 15 6 0 0.497507 -1.352340 0.898681 16 6 0 -3.934371 -0.761381 0.455039 17 6 0 -3.421646 -0.240886 -1.802849 18 6 0 2.667404 -0.934161 1.067758 19 6 0 -5.270290 -0.964702 0.156666 20 6 0 -4.753927 -0.436080 -2.156040 21 6 0 -3.301405 2.439500 1.411882 22 6 0 2.413738 -1.176005 2.390433 23 6 0 -5.653370 -0.794678 -1.165194 24 6 0 3.972004 -0.574265 0.481006 25 6 0 -2.989417 3.607827 -0.293985 26 6 0 5.156443 -0.667246 1.223920 27 6 0 4.031454 -0.129866 -0.846057 28 6 0 6.373272 -0.316059 0.661469 29 6 0 5.243965 0.222318 -1.419654 30 6 0 6.418309 0.131011 -0.664607 31 6 0 7.678726 0.494246 -1.254031 32 1 0 -1.521188 -1.971803 1.054351 33 1 0 -0.339223 1.142137 1.125844 34 1 0 -1.713639 0.407235 1.991271 35 1 0 -0.121851 -2.072990 -1.666958 36 1 0 -1.771666 -2.649981 -1.342625 37 1 0 -0.383957 -3.456932 -0.587181 38 1 0 -1.023635 1.239250 -1.343971 39 1 0 -2.696350 0.033164 -2.559910 40 1 0 -5.980227 -1.242371 0.925463 41 1 0 -5.096614 -0.315116 -3.176453 42 1 0 -3.668990 1.986779 2.322308 43 1 0 3.092688 -1.145334 3.229625 44 1 0 -3.111401 4.364574 -1.055472 45 1 0 5.134140 -1.028007 2.246478 46 1 0 3.114011 -0.062555 -1.418702 47 1 0 7.288002 -0.391162 1.238467 48 1 0 5.287314 0.568473 -2.446203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442010 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533253 4.239683 6.295226 0.000000 5 N 4.974389 3.361759 6.046363 2.987779 0.000000 6 N 2.561299 5.339707 8.681909 3.078771 4.873398 7 N 5.886101 4.486439 6.302742 2.864859 1.348984 8 N 7.043132 4.501916 5.882056 4.817973 2.186549 9 N 9.345893 12.843932 15.736215 9.503468 11.244918 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569192 2.875149 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953739 4.144640 6.366072 2.813239 5.007729 15 C 1.744948 4.161225 7.819484 2.982468 4.307452 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258029 9.941585 4.324636 5.692320 19 C 6.533485 2.337207 2.342529 4.862466 4.316940 20 C 7.371679 4.107542 2.352072 4.143966 4.595009 21 C 5.818006 3.383974 5.776527 4.225486 1.341662 22 C 1.715563 6.008421 10.127340 5.048587 5.829423 23 C 7.477921 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638897 11.095956 5.128576 6.695290 25 C 7.008507 4.995668 6.174796 4.080490 2.086557 26 C 4.699586 8.729611 12.400802 6.498530 7.838480 27 C 4.972454 8.053840 11.023852 4.849860 6.784587 28 C 6.074763 10.004254 13.502425 7.427763 8.882046 29 C 6.290038 9.418499 12.244371 6.031751 7.964222 30 C 6.756563 10.312415 13.430521 7.226265 8.936945 31 C 8.190394 11.711238 14.695760 8.465037 10.198324 32 H 2.790085 2.390675 6.065829 3.303992 4.042678 33 H 3.267958 3.868241 7.411024 2.535629 2.078918 34 H 3.213932 2.281996 6.430297 3.349802 2.061125 35 H 4.399212 4.973699 6.907269 2.506105 5.190310 36 H 4.819708 3.961409 5.432206 3.116265 5.134222 37 H 3.893100 4.681877 7.064349 3.834962 5.915762 38 H 5.159785 4.537324 6.322840 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911813 40 H 6.950565 2.580395 2.608046 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426266 42 H 5.674316 2.965052 5.834118 4.872583 2.128720 43 H 2.451872 6.814878 11.087166 6.080674 6.626965 44 H 7.964911 5.994914 6.593049 4.683886 3.127289 45 H 4.425597 8.703539 12.638376 6.989379 8.069740 46 H 4.903155 7.429051 10.097016 3.920028 6.111408 47 H 6.776311 10.866647 14.499143 8.468263 9.795850 48 H 7.116034 9.895898 12.363534 6.198635 8.278694 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614294 10.952263 13.042349 0.000000 10 C 3.211717 2.970012 4.411935 10.371311 0.000000 11 C 2.487817 4.469244 5.834306 10.045474 1.555651 12 C 3.587149 2.427380 3.601532 10.452320 1.547717 13 C 4.647120 3.294494 4.151125 11.795451 1.531810 14 C 2.991766 5.402369 6.896302 10.060851 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513741 4.081601 4.241378 12.908640 2.561756 17 C 5.450165 3.621609 4.528087 12.159083 2.551089 18 C 1.380554 6.096130 7.849075 6.862728 4.403865 19 C 6.839342 4.972247 4.701315 14.199109 3.854723 20 C 6.787392 4.590340 4.962797 13.509882 3.842218 21 C 6.098041 2.198852 1.322498 12.509056 3.526191 22 C 2.315602 6.491678 7.944690 7.762487 4.759479 23 C 7.360847 5.159138 5.023228 14.444959 4.320940 24 C 2.460231 6.870978 8.786245 5.387843 5.524915 25 C 6.530405 1.322040 1.355434 12.104206 4.072653 26 C 3.739472 8.069625 9.897511 4.831486 6.813945 27 C 2.841037 6.692314 8.789049 4.832755 5.585353 28 C 4.877478 8.960708 10.877339 3.508941 7.919123 29 C 4.225323 7.738690 9.875984 3.509230 6.886096 30 C 5.070406 8.811913 10.866724 2.596025 7.949337 31 C 6.474458 9.970823 12.051340 1.157967 9.279337 32 H 3.328552 4.934365 5.913737 10.940660 2.140959 33 H 3.029946 2.720539 4.205145 9.479850 2.159224 34 H 3.991370 3.302339 3.914612 11.058651 2.200556 35 H 2.749351 5.335504 7.093303 9.268005 2.809225 36 H 4.031430 5.490586 6.787793 11.021979 2.768255 37 H 3.215772 6.408762 7.849077 10.085406 3.494241 38 H 3.796414 2.055597 4.153756 9.735470 1.936663 39 H 5.212439 3.579645 4.910889 11.445194 2.724058 40 H 7.582256 5.775350 5.182108 15.049428 4.715371 41 H 7.523888 5.205751 5.608529 13.909835 4.717778 42 H 6.396960 3.226252 2.154750 13.064670 3.916317 43 H 3.358377 7.322019 8.671749 7.725775 5.769954 44 H 7.264293 2.101882 2.150719 12.353722 4.910880 45 H 4.092171 8.462255 10.132089 5.635999 7.099729 46 H 2.467988 5.925950 8.084997 5.652460 4.800942 47 H 5.842491 9.918337 11.772743 3.488053 8.900776 48 H 4.860680 7.885886 10.086348 3.488009 7.220019 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845119 4.493060 17 C 3.547197 3.661639 1.395470 3.582553 4.888083 18 C 3.670709 4.420338 5.879359 4.269417 2.216284 19 C 4.441564 4.372762 2.449539 4.858491 5.828235 20 C 4.721720 4.817097 2.436700 4.643151 6.143974 21 C 4.797849 2.528162 3.431138 6.003457 5.391953 22 C 3.914168 4.502748 6.160765 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164611 6.511824 24 C 4.939292 5.566523 7.018208 5.311179 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158894 6.712934 8.315883 6.568157 4.720257 27 C 5.223220 5.816150 7.022154 5.362466 4.126419 28 C 7.353571 7.851423 9.420743 7.641891 5.971161 29 C 6.586490 7.097423 8.296151 6.629226 5.512086 30 C 7.536129 8.018108 9.411339 7.667376 6.300801 31 C 8.920026 9.355776 10.719827 8.979310 7.721007 32 H 1.095088 2.808348 2.641738 2.159567 2.117332 33 H 2.859159 1.092764 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897963 4.203897 3.029690 35 H 2.159931 4.169752 3.512952 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764325 3.749626 39 H 3.732509 3.917608 2.133169 3.573582 4.907361 40 H 5.160207 5.044360 3.426037 5.651278 6.478722 41 H 5.602448 5.736747 3.423540 5.338562 6.998338 42 H 4.941577 2.861129 3.751494 6.230561 5.525950 43 H 4.949067 5.360524 7.157287 5.826015 3.494441 44 H 6.457825 4.456508 4.797959 7.242706 7.037473 45 H 6.334235 6.884708 8.582896 6.862495 4.839434 46 H 4.577707 5.205702 6.170110 4.620098 3.725574 47 H 8.291233 8.760345 10.408979 8.610935 6.866596 48 H 7.057950 7.533798 8.547115 6.969641 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767388 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400270 4.187293 6.864889 4.128034 4.807166 22 C 6.649523 7.246363 1.368322 8.004914 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908632 7.745527 1.475054 9.256221 9.116742 25 C 4.532543 4.156450 7.381302 5.129667 4.788938 26 C 9.123757 9.106411 2.508176 10.485431 10.473443 27 C 8.096050 7.515083 2.483991 9.392808 8.887786 28 C 10.319323 10.100442 3.778965 11.672536 11.478995 29 C 9.419341 8.686438 3.763419 10.697820 10.046572 30 C 10.451218 9.912548 4.266727 11.768535 11.285602 31 C 11.805149 11.138217 5.704769 13.107082 12.500000 32 H 2.765457 3.843359 4.315227 3.984452 4.807875 33 H 4.122918 4.471166 3.654339 5.449174 5.722862 34 H 2.942333 4.211021 4.673944 4.230574 5.211019 35 H 4.556150 3.776733 4.068851 5.573179 4.937085 36 H 3.387581 2.956008 5.334729 4.162740 3.802221 37 H 4.577954 4.587849 4.291154 5.535411 5.539270 38 H 3.963754 2.855140 4.915681 5.014319 4.169085 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333092 4.694741 7.089123 3.995674 5.206048 43 H 7.564741 8.281327 2.213398 8.911515 9.543469 44 H 5.406878 4.676011 8.122763 5.876331 5.191860 45 H 9.247607 9.498320 2.735502 10.612421 10.840038 46 H 7.326592 6.549364 2.672384 8.578586 7.911235 47 H 11.255776 11.134125 4.655525 12.617842 12.511305 48 H 9.758340 8.770117 4.633547 10.981282 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833177 0.000000 23 C 4.757411 8.824178 0.000000 24 C 7.927912 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218974 8.157934 0.000000 26 C 9.012347 3.023577 11.071412 1.401236 9.323911 27 C 8.091400 3.766468 9.712859 1.400757 7.972939 28 C 10.087398 4.405307 12.173984 2.421843 10.196554 29 C 9.271291 4.947954 10.947645 2.421763 8.973148 30 C 10.203615 5.203667 12.117463 2.791818 10.036479 31 C 11.465356 6.617549 13.394551 4.229876 11.154611 32 H 4.770388 4.231082 4.836004 5.697104 5.925029 33 H 3.246458 3.814677 6.102480 4.684926 3.888324 34 H 2.643255 4.438606 5.189349 5.964124 4.134463 35 H 6.320711 4.867876 5.699434 4.859998 6.509967 36 H 5.985836 5.798787 4.305956 6.373694 6.460861 37 H 6.875731 4.679306 5.931982 5.331528 7.535596 38 H 3.771414 5.620922 5.059967 5.619234 3.252218 39 H 4.683126 7.216716 3.372613 7.354120 4.242466 40 H 4.579177 8.521103 2.162894 9.984528 5.827213 41 H 5.644777 9.388117 2.141289 9.781820 5.304562 42 H 1.081180 6.856196 4.882308 8.266446 3.151920 43 H 7.552460 1.079887 9.794433 2.941806 8.485303 44 H 3.135258 8.549821 5.752523 8.770834 1.080467 45 H 9.158525 2.728225 11.316550 2.161789 9.692115 46 H 7.445136 4.029846 8.801547 2.146367 7.210307 47 H 10.962585 5.069660 13.168884 3.406335 11.133987 48 H 9.599566 5.890135 11.099447 3.406530 9.076012 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151106 8.075787 7.530083 8.391200 33 H 5.786694 4.960766 6.884734 6.204645 7.063450 34 H 6.995810 6.430007 8.227372 7.750926 8.559121 35 H 6.180104 4.658277 7.120042 5.841368 6.973953 36 H 7.649646 6.346161 8.706526 7.581234 8.675789 37 H 6.462079 5.534639 7.555418 6.775204 7.690913 38 H 6.958603 5.260829 7.820166 6.350015 7.554618 39 H 8.744959 6.944581 9.631058 8.023999 9.310142 40 H 11.155504 10.227888 12.390992 11.559730 12.575300 41 H 11.162995 9.422669 12.094955 10.502512 11.794144 42 H 9.281087 8.591598 10.435922 9.826310 10.682655 43 H 2.917277 4.303910 4.247983 5.302288 5.277675 44 H 9.943445 8.441814 10.715187 9.332902 10.435095 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388747 3.331483 0.000000 34 H 9.937609 2.564114 1.782712 0.000000 35 H 8.222543 3.061683 4.264275 4.697653 0.000000 36 H 9.960116 2.503628 4.746093 4.523804 1.777639 37 H 9.003519 2.488680 4.907942 4.832004 1.774800 38 H 8.734655 4.038609 2.564729 3.506022 3.447966 39 H 10.467097 4.296950 4.513386 4.671070 3.444022 40 H 13.940338 4.520145 6.127557 4.696905 6.459964 41 H 12.944500 5.781694 6.577699 6.218656 5.487892 42 H 11.991184 4.678797 3.637622 2.535338 6.706576 43 H 6.619905 5.167467 4.629950 5.200459 5.930458 44 H 11.464978 6.865115 4.777783 5.186223 7.124152 45 H 4.587562 6.826808 5.993584 7.001223 6.635692 46 H 4.601497 5.589837 4.455426 5.929150 3.817627 47 H 2.673790 8.951768 7.780633 9.068279 8.134861 48 H 2.673132 8.066138 6.689285 8.290387 6.069894 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960514 4.799588 0.000000 39 H 3.088057 4.628131 2.393977 0.000000 40 H 4.983731 6.205692 5.989706 4.955669 0.000000 41 H 4.457556 6.227719 4.728975 2.502537 4.297242 42 H 6.207344 6.992178 4.582390 5.347774 4.209561 43 H 6.843345 5.656726 6.599101 8.271670 9.361429 44 H 7.147120 8.296638 3.769569 4.603988 6.602430 45 H 7.950007 6.661733 7.479971 9.249001 11.194650 46 H 5.529050 4.944593 4.338248 5.922145 9.465317 47 H 9.687202 8.461140 8.854972 10.690884 13.299189 48 H 7.836168 7.198831 6.441501 8.002398 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.430329 7.506906 0.000000 44 H 5.508096 4.168238 9.338730 0.000000 45 H 11.601066 9.305363 2.268892 10.390946 0.000000 46 H 8.400466 8.012741 4.772820 7.647690 4.294946 47 H 13.148232 11.264324 4.704695 11.663051 2.461865 48 H 10.447007 10.245275 6.322069 9.321102 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866974032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000633 -0.000003147 -0.000001936 2 9 0.000000410 -0.000002421 -0.000000335 3 9 -0.000000195 0.000001272 0.000000236 4 8 -0.000000265 0.000001398 0.000000625 5 7 0.000000007 -0.000001178 0.000002904 6 7 0.000000064 -0.000000208 -0.000001490 7 7 -0.000000296 0.000000333 0.000003811 8 7 -0.000000115 -0.000001227 0.000005061 9 7 -0.000000365 0.000002774 -0.000000597 10 6 0.000000038 0.000000026 0.000000155 11 6 0.000000211 -0.000000457 -0.000001590 12 6 0.000000159 -0.000001444 0.000001402 13 6 -0.000000027 0.000000361 0.000000234 14 6 0.000000016 0.000001052 -0.000002782 15 6 0.000000229 -0.000001079 -0.000001661 16 6 0.000000121 -0.000000888 -0.000000007 17 6 -0.000000394 0.000001924 0.000000385 18 6 0.000000364 -0.000001100 -0.000001489 19 6 0.000000053 -0.000000613 -0.000000115 20 6 -0.000000375 0.000002249 0.000000516 21 6 -0.000000004 -0.000001946 0.000003810 22 6 0.000000514 -0.000002781 -0.000001794 23 6 -0.000000145 0.000000968 0.000000223 24 6 0.000000104 -0.000000308 -0.000001359 25 6 -0.000000281 0.000000015 0.000005092 26 6 0.000000269 -0.000001143 -0.000001674 27 6 -0.000000153 0.000001316 -0.000000797 28 6 0.000000183 -0.000000288 -0.000001609 29 6 -0.000000181 0.000002112 -0.000000586 30 6 -0.000000058 0.000001310 -0.000000984 31 6 -0.000000464 0.000002028 -0.000000671 32 1 0.000000334 -0.000001434 -0.000002009 33 1 0.000000133 -0.000001419 0.000001579 34 1 0.000000328 -0.000002599 0.000000949 35 1 -0.000000167 0.000002004 -0.000002403 36 1 -0.000000067 0.000001484 -0.000002796 37 1 0.000000148 0.000000670 -0.000004042 38 1 -0.000000351 0.000001554 0.000001829 39 1 -0.000000490 0.000002902 0.000000669 40 1 0.000000277 -0.000001608 -0.000000265 41 1 -0.000000579 0.000003475 0.000000714 42 1 0.000000280 -0.000003174 0.000003260 43 1 0.000000700 -0.000003738 -0.000001883 44 1 -0.000000538 0.000001021 0.000006055 45 1 0.000000499 -0.000002366 -0.000002122 46 1 -0.000000286 0.000001937 -0.000000571 47 1 0.000000242 -0.000000969 -0.000001750 48 1 -0.000000525 0.000003354 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001653 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 0.000000024 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 75 149 DE= -2.27D-11 DEPred=-2.13D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00206 0.00293 0.00410 0.00534 0.00619 Eigenvalues --- 0.00695 0.00957 0.01345 0.01520 0.01539 Eigenvalues --- 0.01642 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02266 Eigenvalues --- 0.02273 0.02282 0.02287 0.02320 0.02501 Eigenvalues --- 0.02528 0.02764 0.02809 0.03080 0.04129 Eigenvalues --- 0.04909 0.05222 0.05344 0.05640 0.05717 Eigenvalues --- 0.05751 0.05868 0.06945 0.07134 0.07326 Eigenvalues --- 0.07876 0.08507 0.08772 0.09273 0.12395 Eigenvalues --- 0.14617 0.14902 0.15462 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16098 0.16355 0.17287 Eigenvalues --- 0.17674 0.19564 0.20819 0.21183 0.22043 Eigenvalues --- 0.22509 0.22753 0.23311 0.23934 0.24121 Eigenvalues --- 0.24304 0.24608 0.24928 0.24985 0.25242 Eigenvalues --- 0.25328 0.25869 0.25995 0.27162 0.28023 Eigenvalues --- 0.28466 0.29219 0.29761 0.31171 0.31742 Eigenvalues --- 0.32705 0.33949 0.34192 0.34308 0.34573 Eigenvalues --- 0.34580 0.34685 0.34801 0.35194 0.35320 Eigenvalues --- 0.35473 0.35538 0.35549 0.35597 0.35663 Eigenvalues --- 0.35723 0.35774 0.36005 0.36111 0.36544 Eigenvalues --- 0.37054 0.40547 0.41102 0.42385 0.42626 Eigenvalues --- 0.43097 0.43541 0.44553 0.45945 0.46400 Eigenvalues --- 0.46845 0.47072 0.47367 0.47580 0.47677 Eigenvalues --- 0.48111 0.49880 0.50079 0.50412 0.52674 Eigenvalues --- 0.52925 0.53309 0.55078 0.56577 0.60854 Eigenvalues --- 0.63988 0.67317 1.30335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.57710241D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05719091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 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0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.052396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554382 2.612621 2 9 0 -3.554114 -0.918782 1.742594 3 9 0 -6.940532 -0.985275 -1.485684 4 8 0 -0.784109 0.303338 -1.225303 5 7 0 -2.199488 2.004264 0.782277 6 7 0 1.568155 -1.038736 0.239116 7 7 0 -1.991296 2.741579 -0.328029 8 7 0 -3.824394 3.467261 0.764445 9 7 0 8.693706 0.786743 -1.728527 10 6 0 -1.506140 -0.181075 -0.119009 11 6 0 -0.868126 -1.540052 0.288633 12 6 0 -1.384176 0.833178 1.043679 13 6 0 -2.976521 -0.397992 -0.489641 14 6 0 -0.782414 -2.491853 -0.907157 15 6 0 0.497507 -1.352342 0.898679 16 6 0 -3.934371 -0.761380 0.455039 17 6 0 -3.421645 -0.240880 -1.802849 18 6 0 2.667404 -0.934163 1.067757 19 6 0 -5.270290 -0.964700 0.156665 20 6 0 -4.753927 -0.436072 -2.156040 21 6 0 -3.301407 2.439494 1.411886 22 6 0 2.413738 -1.176009 2.390431 23 6 0 -5.653370 -0.794672 -1.165195 24 6 0 3.972004 -0.574266 0.481005 25 6 0 -2.989418 3.607825 -0.293977 26 6 0 5.156440 -0.667221 1.223928 27 6 0 4.031457 -0.129892 -0.846066 28 6 0 6.373268 -0.316035 0.661476 29 6 0 5.243968 0.222291 -1.419663 30 6 0 6.418309 0.131010 -0.664608 31 6 0 7.678726 0.494245 -1.254031 32 1 0 -1.521188 -1.971806 1.054346 33 1 0 -0.339222 1.142135 1.125847 34 1 0 -1.713637 0.407231 1.991273 35 1 0 -0.121851 -2.072985 -1.666963 36 1 0 -1.771666 -2.649977 -1.342631 37 1 0 -0.383957 -3.456931 -0.587189 38 1 0 -1.023634 1.239253 -1.343967 39 1 0 -2.696349 0.033171 -2.559909 40 1 0 -5.980227 -1.242369 0.925461 41 1 0 -5.096614 -0.315106 -3.176453 42 1 0 -3.668993 1.986770 2.322310 43 1 0 3.092687 -1.145341 3.229624 44 1 0 -3.111402 4.364574 -1.055462 45 1 0 5.134135 -1.027961 2.246493 46 1 0 3.114016 -0.062601 -1.418717 47 1 0 7.287996 -0.391117 1.238481 48 1 0 5.287320 0.568427 -2.446219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533252 4.239683 6.295226 0.000000 5 N 4.974387 3.361758 6.046361 2.987779 0.000000 6 N 2.561299 5.339707 8.681909 3.078771 4.873398 7 N 5.886099 4.486438 6.302741 2.864860 1.348984 8 N 7.043130 4.501911 5.882047 4.817971 2.186550 9 N 9.345893 12.843932 15.736214 9.503467 11.244918 10 C 3.802842 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569190 2.875149 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953740 4.144641 6.366073 2.813238 5.007729 15 C 1.744948 4.161225 7.819485 2.982468 4.307451 16 C 5.222686 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258029 9.941585 4.324635 5.692319 19 C 6.533485 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107543 2.352072 4.143966 4.595008 21 C 5.818005 3.383969 5.776520 4.225485 1.341662 22 C 1.715563 6.008420 10.127339 5.048586 5.829421 23 C 7.477921 3.588525 1.340086 4.991887 4.853450 24 C 3.981457 7.638897 11.095956 5.128575 6.695289 25 C 7.008505 4.995666 6.174791 4.080489 2.086557 26 C 4.699586 8.729607 12.400802 6.498526 7.838468 27 C 4.972455 8.053843 11.023853 4.849864 6.784601 28 C 6.074763 10.004251 13.502424 7.427759 8.882035 29 C 6.290039 9.418501 12.244371 6.031754 7.964233 30 C 6.756564 10.312414 13.430520 7.226264 8.936945 31 C 8.190395 11.711238 14.695759 8.465036 10.198324 32 H 2.790085 2.390676 6.065829 3.303992 4.042678 33 H 3.267957 3.868240 7.411023 2.535628 2.078918 34 H 3.213929 2.281996 6.430298 3.349803 2.061125 35 H 4.399213 4.973700 6.907271 2.506105 5.190310 36 H 4.819708 3.961410 5.432207 3.116265 5.134221 37 H 3.893102 4.681878 7.064351 3.834962 5.915762 38 H 5.159784 4.537323 6.322839 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911813 40 H 6.950564 2.580395 2.608045 5.832207 4.985490 41 H 8.324263 5.190448 2.589954 4.773590 5.426265 42 H 5.674315 2.965046 5.834110 4.872582 2.128720 43 H 2.451872 6.814877 11.087165 6.080673 6.626963 44 H 7.964909 5.994912 6.593043 4.683885 3.127289 45 H 4.425597 8.703534 12.638376 6.989373 8.069718 46 H 4.903156 7.429057 10.097017 3.920038 6.111435 47 H 6.776310 10.866642 14.499142 8.468257 9.795833 48 H 7.116035 9.895903 12.363534 6.198641 8.278714 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614294 10.952262 13.042351 0.000000 10 C 3.211717 2.970012 4.411933 10.371310 0.000000 11 C 2.487817 4.469245 5.834304 10.045473 1.555651 12 C 3.587149 2.427380 3.601532 10.452320 1.547717 13 C 4.647120 3.294494 4.151120 11.795450 1.531810 14 C 2.991766 5.402369 6.896299 10.060849 2.546498 15 C 1.296017 4.945619 6.474985 8.868798 2.534197 16 C 5.513741 4.081600 4.241372 12.908640 2.561756 17 C 5.450165 3.621610 4.528081 12.159082 2.551089 18 C 1.380554 6.096129 7.849075 6.862728 4.403865 19 C 6.839342 4.972246 4.701307 14.199109 3.854723 20 C 6.787393 4.590340 4.962789 13.509881 3.842218 21 C 6.098041 2.198853 1.322498 12.509058 3.526189 22 C 2.315602 6.491675 7.944689 7.762488 4.759477 23 C 7.360847 5.159138 5.023219 14.444957 4.320940 24 C 2.460230 6.870976 8.786245 5.387843 5.524914 25 C 6.530405 1.322040 1.355434 12.104207 4.072652 26 C 3.739474 8.069611 9.897498 4.831486 6.813941 27 C 2.841034 6.692329 8.789065 4.832755 5.585357 28 C 4.877479 8.960696 10.877328 3.508941 7.919119 29 C 4.225322 7.738703 9.875999 3.509230 6.886099 30 C 5.070406 8.811913 10.866726 2.596025 7.949337 31 C 6.474457 9.970823 12.051342 1.157967 9.279336 32 H 3.328552 4.934366 5.913734 10.940660 2.140959 33 H 3.029947 2.720539 4.205146 9.479849 2.159224 34 H 3.991370 3.302339 3.914612 11.058650 2.200557 35 H 2.749350 5.335504 7.093300 9.268003 2.809224 36 H 4.031430 5.490586 6.787788 11.021977 2.768255 37 H 3.215771 6.408762 7.849074 10.085405 3.494241 38 H 3.796413 2.055598 4.153755 9.735468 1.936663 39 H 5.212439 3.579645 4.910885 11.445192 2.724058 40 H 7.582256 5.775349 5.182100 15.049427 4.715371 41 H 7.523888 5.205750 5.608522 13.909834 4.717778 42 H 6.396960 3.226252 2.154750 13.064672 3.916315 43 H 3.358377 7.322017 8.671748 7.725777 5.769953 44 H 7.264293 2.101882 2.150719 12.353722 4.910879 45 H 4.092174 8.462232 10.132065 5.635999 7.099723 46 H 2.467983 5.925980 8.085027 5.652460 4.800950 47 H 5.842493 9.918317 11.772724 3.488053 8.900771 48 H 4.860678 7.885909 10.086374 3.488009 7.220024 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845120 4.493061 17 C 3.547197 3.661639 1.395470 3.582553 4.888083 18 C 3.670709 4.420336 5.879359 4.269418 2.216285 19 C 4.441564 4.372761 2.449539 4.858492 5.828235 20 C 4.721721 4.817096 2.436700 4.643152 6.143974 21 C 4.797847 2.528162 3.431134 6.003455 5.391952 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056458 5.074942 2.789130 5.164612 6.511824 24 C 4.939292 5.566522 7.018207 5.311179 3.584967 25 C 5.598209 3.473441 4.010614 6.515591 6.179347 26 C 6.158896 6.712924 8.315880 6.568165 4.720258 27 C 5.223218 5.816160 7.022156 5.362457 4.126418 28 C 7.353572 7.851415 9.420741 7.641896 5.971162 29 C 6.586488 7.097431 8.296152 6.629217 5.512085 30 C 7.536129 8.018107 9.411338 7.667375 6.300801 31 C 8.920025 9.355775 10.719826 8.979309 7.721007 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187528 2.640859 34 H 2.721356 1.089914 2.897963 4.203898 3.029689 35 H 2.159931 4.169752 3.512953 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448619 2.687790 3.764325 3.749626 39 H 3.732509 3.917608 2.133169 3.573581 4.907361 40 H 5.160208 5.044359 3.426038 5.651279 6.478722 41 H 5.602448 5.736747 3.423540 5.338563 6.998339 42 H 4.941575 2.861129 3.751489 6.230558 5.525949 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457823 4.456507 4.797956 7.242705 7.037473 45 H 6.334239 6.884692 8.582892 6.862509 4.839437 46 H 4.577703 5.205722 6.170115 4.620079 3.725571 47 H 8.291235 8.760332 10.408975 8.610945 6.866598 48 H 7.057946 7.533813 8.547119 6.969626 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767388 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400264 4.187289 6.864888 4.128028 4.807160 22 C 6.649522 7.246362 1.368322 8.004913 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908632 7.745527 1.475054 9.256221 9.116742 25 C 4.532540 4.156447 7.381301 5.129663 4.788933 26 C 9.123755 9.106409 2.508176 10.485430 10.473442 27 C 8.096053 7.515084 2.483991 9.392809 8.887787 28 C 10.319321 10.100440 3.778965 11.672534 11.478993 29 C 9.419343 8.686439 3.763419 10.697821 10.046572 30 C 10.451217 9.912547 4.266728 11.768534 11.285601 31 C 11.805148 11.138215 5.704769 13.107082 12.499998 32 H 2.765457 3.843359 4.315227 3.984452 4.807875 33 H 4.122918 4.471166 3.654338 5.449174 5.722861 34 H 2.942333 4.211021 4.673943 4.230574 5.211020 35 H 4.556151 3.776734 4.068851 5.573181 4.937085 36 H 3.387582 2.956008 5.334729 4.162742 3.802222 37 H 4.577955 4.587849 4.291155 5.535412 5.539271 38 H 3.963754 2.855141 4.915680 5.014319 4.169085 39 H 3.354686 1.083650 6.547178 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333085 4.694735 7.089124 3.995665 5.206041 43 H 7.564740 8.281326 2.213398 8.911514 9.543468 44 H 5.406875 4.676008 8.122762 5.876326 5.191856 45 H 9.247604 9.498318 2.735503 10.612419 10.840037 46 H 7.326597 6.549368 2.672384 8.578590 7.911236 47 H 11.255772 11.134122 4.655525 12.617839 12.511303 48 H 9.758343 8.770118 4.633547 10.981284 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757405 8.824178 0.000000 24 C 7.927913 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218969 8.157933 0.000000 26 C 9.012335 3.023576 11.071411 1.401236 9.323897 27 C 8.091415 3.766470 9.712860 1.400757 7.972955 28 C 10.087388 4.405307 12.173982 2.421843 10.196542 29 C 9.271305 4.947956 10.947646 2.421763 8.973163 30 C 10.203617 5.203668 12.117462 2.791818 10.036480 31 C 11.465357 6.617549 13.394550 4.229876 11.154612 32 H 4.770386 4.231082 4.836004 5.697104 5.925028 33 H 3.246460 3.814675 6.102480 4.684925 3.888325 34 H 2.643255 4.438603 5.189349 5.964123 4.134464 35 H 6.320709 4.867877 5.699435 4.859997 6.509965 36 H 5.985833 5.798788 4.305957 6.373694 6.460858 37 H 6.875729 4.679308 5.931983 5.331528 7.535594 38 H 3.771413 5.620920 5.059967 5.619232 3.252218 39 H 4.683123 7.216715 3.372613 7.354120 4.242463 40 H 4.579171 8.521102 2.162894 9.984528 5.827208 41 H 5.644771 9.388117 2.141289 9.781820 5.304558 42 H 1.081180 6.856195 4.882300 8.266446 3.151920 43 H 7.552460 1.079887 9.794432 2.941808 8.485302 44 H 3.135258 8.549819 5.752518 8.770833 1.080467 45 H 9.158503 2.728223 11.316549 2.161789 9.692090 46 H 7.445163 4.029849 8.801549 2.146367 7.210338 47 H 10.962568 5.069659 13.168882 3.406335 11.133966 48 H 9.599588 5.890138 11.099448 3.406530 9.076038 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151104 8.075789 7.530081 8.391200 33 H 5.786682 4.960779 6.884724 6.204655 7.063450 34 H 6.995801 6.430016 8.227364 7.750933 8.559121 35 H 6.180111 4.658266 7.120047 5.841358 6.973951 36 H 7.649653 6.346152 8.706531 7.581226 8.675787 37 H 6.462091 5.534626 7.555428 6.775192 7.690912 38 H 6.958595 5.260837 7.820159 6.350022 7.554617 39 H 8.744957 6.944583 9.631056 8.024000 9.310141 40 H 11.155502 10.227890 12.390990 11.559732 12.575300 41 H 11.162995 9.422669 12.094953 10.502512 11.794143 42 H 9.281076 8.591611 10.435913 9.826323 10.682657 43 H 2.917275 4.303914 4.247982 5.302292 5.277677 44 H 9.943430 8.441831 10.715174 9.332918 10.435095 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388746 3.331483 0.000000 34 H 9.937608 2.564115 1.782712 0.000000 35 H 8.222541 3.061683 4.264274 4.697653 0.000000 36 H 9.960115 2.503628 4.746093 4.523804 1.777639 37 H 9.003517 2.488680 4.907942 4.832004 1.774800 38 H 8.734654 4.038609 2.564729 3.506022 3.447965 39 H 10.467095 4.296950 4.513386 4.671071 3.444022 40 H 13.940337 4.520146 6.127557 4.696906 6.459966 41 H 12.944499 5.781694 6.577698 6.218657 5.487893 42 H 11.991187 4.678794 3.637623 2.535339 6.706573 43 H 6.619907 5.167467 4.629948 5.200456 5.930459 44 H 11.464978 6.865114 4.777783 5.186223 7.124151 45 H 4.587562 6.826813 5.993563 7.001207 6.635706 46 H 4.601496 5.589832 4.455452 5.929166 3.817605 47 H 2.673790 8.951771 7.780617 9.068267 8.134870 48 H 2.673132 8.066134 6.689303 8.290399 6.069878 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960514 4.799588 0.000000 39 H 3.088056 4.628131 2.393977 0.000000 40 H 4.983733 6.205694 5.989705 4.955669 0.000000 41 H 4.457556 6.227719 4.728975 2.502537 4.297242 42 H 6.207340 6.992176 4.582389 5.347770 4.209552 43 H 6.843345 5.656727 6.599100 8.271670 9.361429 44 H 7.147118 8.296637 3.769568 4.603985 6.602426 45 H 7.950020 6.661755 7.479958 9.248999 11.194648 46 H 5.529032 4.944566 4.338267 5.922148 9.465320 47 H 9.687211 8.461155 8.854961 10.690881 13.299186 48 H 7.836154 7.198811 6.441514 8.002400 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129692 0.000000 43 H 10.430329 7.506906 0.000000 44 H 5.508092 4.168238 9.338728 0.000000 45 H 11.601066 9.305343 2.268884 10.390920 0.000000 46 H 8.400467 8.012766 4.772825 7.647723 4.294946 47 H 13.148231 11.264308 4.704692 11.663029 2.461865 48 H 10.447007 10.245296 6.322073 9.321130 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869412155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000570 -0.000003169 -0.000001877 2 9 0.000000400 -0.000002427 -0.000000314 3 9 -0.000000211 0.000001267 0.000000227 4 8 -0.000000276 0.000001419 0.000000633 5 7 -0.000000084 -0.000001125 0.000002915 6 7 0.000000238 -0.000000197 -0.000001400 7 7 -0.000000322 0.000000187 0.000003873 8 7 -0.000000112 -0.000001205 0.000005119 9 7 -0.000000346 0.000002774 -0.000000603 10 6 0.000000021 0.000000020 0.000000185 11 6 0.000000176 -0.000000462 -0.000001598 12 6 0.000000147 -0.000001366 0.000001375 13 6 -0.000000058 0.000000333 0.000000247 14 6 0.000000005 0.000001022 -0.000002779 15 6 0.000000201 -0.000001087 -0.000001669 16 6 0.000000181 -0.000000883 -0.000000102 17 6 -0.000000375 0.000001929 0.000000428 18 6 0.000000380 -0.000001094 -0.000001522 19 6 0.000000037 -0.000000614 -0.000000111 20 6 -0.000000362 0.000002253 0.000000488 21 6 0.000000145 -0.000002001 0.000003748 22 6 0.000000563 -0.000002724 -0.000001945 23 6 -0.000000159 0.000000964 0.000000255 24 6 0.000000041 -0.000000326 -0.000001373 25 6 -0.000000290 0.000000079 0.000005069 26 6 0.000000174 -0.000001130 -0.000001738 27 6 -0.000000143 0.000001295 -0.000000702 28 6 0.000000176 -0.000000388 -0.000001414 29 6 -0.000000444 0.000002131 -0.000000658 30 6 -0.000000182 0.000001264 -0.000000905 31 6 -0.000000181 0.000002117 -0.000000808 32 1 0.000000352 -0.000001431 -0.000002018 33 1 0.000000119 -0.000001422 0.000001589 34 1 0.000000337 -0.000002603 0.000000934 35 1 -0.000000160 0.000002010 -0.000002405 36 1 -0.000000069 0.000001484 -0.000002796 37 1 0.000000152 0.000000660 -0.000004043 38 1 -0.000000349 0.000001554 0.000001821 39 1 -0.000000486 0.000002901 0.000000670 40 1 0.000000281 -0.000001610 -0.000000260 41 1 -0.000000583 0.000003470 0.000000708 42 1 0.000000283 -0.000003148 0.000003243 43 1 0.000000700 -0.000003739 -0.000001873 44 1 -0.000000547 0.000001037 0.000006042 45 1 0.000000520 -0.000002399 -0.000002131 46 1 -0.000000241 0.000001977 -0.000000551 47 1 0.000000279 -0.000000998 -0.000001769 48 1 -0.000000498 0.000003399 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000034 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 75 150 DE= 7.73D-12 DEPred=-3.05D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00179 0.00289 0.00411 0.00530 0.00617 Eigenvalues --- 0.00695 0.00958 0.01346 0.01520 0.01540 Eigenvalues --- 0.01642 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02266 Eigenvalues --- 0.02273 0.02282 0.02288 0.02320 0.02501 Eigenvalues --- 0.02529 0.02765 0.02808 0.03076 0.04131 Eigenvalues --- 0.04912 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05867 0.06948 0.07133 0.07340 Eigenvalues --- 0.07880 0.08507 0.08784 0.09279 0.12399 Eigenvalues --- 0.14657 0.14930 0.15465 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16098 0.16355 0.17290 Eigenvalues --- 0.17687 0.19609 0.20840 0.21188 0.22043 Eigenvalues --- 0.22509 0.22752 0.23312 0.23932 0.24123 Eigenvalues --- 0.24306 0.24609 0.24928 0.24986 0.25242 Eigenvalues --- 0.25329 0.25873 0.25996 0.27162 0.28027 Eigenvalues --- 0.28499 0.29225 0.29767 0.31173 0.31762 Eigenvalues --- 0.32711 0.33950 0.34193 0.34311 0.34573 Eigenvalues --- 0.34579 0.34685 0.34804 0.35209 0.35311 Eigenvalues --- 0.35473 0.35538 0.35557 0.35598 0.35663 Eigenvalues --- 0.35723 0.35774 0.36005 0.36111 0.36552 Eigenvalues --- 0.37055 0.40539 0.41180 0.42367 0.42639 Eigenvalues --- 0.43124 0.43552 0.44566 0.45944 0.46416 Eigenvalues --- 0.46846 0.47100 0.47367 0.47573 0.47678 Eigenvalues --- 0.48113 0.49880 0.50137 0.50445 0.52673 Eigenvalues --- 0.52926 0.53316 0.55078 0.56579 0.60879 Eigenvalues --- 0.63992 0.67390 1.30344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.53992535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79139657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 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2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 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0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000036 0.000004 NO Predicted change in Energy=-1.752351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554372 2.612627 2 9 0 -3.554113 -0.918773 1.742598 3 9 0 -6.940533 -0.985296 -1.485677 4 8 0 -0.784111 0.303329 -1.225310 5 7 0 -2.199489 2.004268 0.782259 6 7 0 1.568154 -1.038733 0.239119 7 7 0 -1.991302 2.741573 -0.328055 8 7 0 -3.824381 3.467281 0.764434 9 7 0 8.693707 0.786748 -1.728521 10 6 0 -1.506141 -0.181077 -0.119012 11 6 0 -0.868126 -1.540050 0.288639 12 6 0 -1.384177 0.833184 1.043668 13 6 0 -2.976523 -0.397998 -0.489641 14 6 0 -0.782415 -2.491860 -0.907145 15 6 0 0.497506 -1.352337 0.898683 16 6 0 -3.934371 -0.761381 0.455042 17 6 0 -3.421648 -0.240897 -1.802850 18 6 0 2.667404 -0.934159 1.067760 19 6 0 -5.270290 -0.964705 0.156671 20 6 0 -4.753930 -0.436094 -2.156039 21 6 0 -3.301396 2.439515 1.411878 22 6 0 2.413738 -1.176001 2.390435 23 6 0 -5.653371 -0.794688 -1.165190 24 6 0 3.972004 -0.574263 0.481008 25 6 0 -2.989415 3.607829 -0.293998 26 6 0 5.156447 -0.667284 1.223910 27 6 0 4.031448 -0.129824 -0.846042 28 6 0 6.373276 -0.316097 0.661459 29 6 0 5.243960 0.222361 -1.419637 30 6 0 6.418308 0.131015 -0.664603 31 6 0 7.678726 0.494250 -1.254025 32 1 0 -1.521188 -1.971800 1.054355 33 1 0 -0.339223 1.142140 1.125836 34 1 0 -1.713639 0.407242 1.991265 35 1 0 -0.121852 -2.072997 -1.666954 36 1 0 -1.771667 -2.649988 -1.342617 37 1 0 -0.383957 -3.456936 -0.587171 38 1 0 -1.023638 1.239243 -1.343981 39 1 0 -2.696353 0.033150 -2.559912 40 1 0 -5.980226 -1.242370 0.925469 41 1 0 -5.096617 -0.315136 -3.176452 42 1 0 -3.668975 1.986801 2.322310 43 1 0 3.092688 -1.145326 3.229627 44 1 0 -3.111401 4.364572 -1.055489 45 1 0 5.134147 -1.028080 2.246455 46 1 0 3.114001 -0.062483 -1.418677 47 1 0 7.288010 -0.391231 1.238447 48 1 0 5.287305 0.568549 -2.446176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533255 4.239684 6.295226 0.000000 5 N 4.974392 3.361760 6.046365 2.987779 0.000000 6 N 2.561299 5.339706 8.681909 3.078772 4.873397 7 N 5.886104 4.486437 6.302740 2.864858 1.348984 8 N 7.043133 4.501924 5.882079 4.817978 2.186549 9 N 9.345892 12.843931 15.736218 9.503471 11.244914 10 C 3.802844 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350596 2.386869 3.818165 12 C 3.569194 2.875149 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953738 4.144641 6.366071 2.813239 5.007729 15 C 1.744949 4.161224 7.819483 2.982469 4.307452 16 C 5.222685 1.351728 3.585183 3.725765 3.281113 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258028 9.941585 4.324639 5.692320 19 C 6.533484 2.337207 2.342529 4.862466 4.316941 20 C 7.371678 4.107542 2.352072 4.143966 4.595011 21 C 5.818006 3.383983 5.776545 4.225491 1.341662 22 C 1.715563 6.008419 10.127339 5.048590 5.829425 23 C 7.477919 3.588525 1.340086 4.991888 4.853454 24 C 3.981457 7.638896 11.095957 5.128579 6.695289 25 C 7.008509 4.995671 6.174806 4.080493 2.086557 26 C 4.699586 8.729613 12.400803 6.498539 7.838498 27 C 4.972452 8.053834 11.023853 4.849854 6.784563 28 C 6.074763 10.004256 13.502427 7.427771 8.882060 29 C 6.290037 9.418493 12.244373 6.031746 7.964200 30 C 6.756562 10.312413 13.430523 7.226267 8.936942 31 C 8.190393 11.711236 14.695763 8.465039 10.198321 32 H 2.790084 2.390675 6.065827 3.303992 4.042678 33 H 3.267961 3.868240 7.411024 2.535630 2.078918 34 H 3.213934 2.281994 6.430296 3.349802 2.061125 35 H 4.399212 4.973700 6.907269 2.506105 5.190310 36 H 4.819707 3.961410 5.432205 3.116265 5.134222 37 H 3.893098 4.681878 7.064348 3.834962 5.915762 38 H 5.159789 4.537324 6.322840 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950562 2.580395 2.608046 5.832207 4.985493 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674315 2.965067 5.834142 4.872589 2.128720 43 H 2.451873 6.814876 11.087165 6.080677 6.626967 44 H 7.964914 5.994916 6.593057 4.683889 3.127289 45 H 4.425598 8.703545 12.638376 6.989391 8.069772 46 H 4.903153 7.429041 10.097016 3.920012 6.111364 47 H 6.776311 10.866651 14.499145 8.468274 9.795875 48 H 7.116032 9.895890 12.363536 6.198626 8.278658 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046954 2.253966 0.000000 9 N 7.614295 10.952262 13.042339 0.000000 10 C 3.211717 2.970010 4.411942 10.371311 0.000000 11 C 2.487817 4.469243 5.834312 10.045475 1.555652 12 C 3.587148 2.427380 3.601532 10.452317 1.547717 13 C 4.647120 3.294492 4.151138 11.795453 1.531810 14 C 2.991768 5.402367 6.896310 10.060855 2.546498 15 C 1.296017 4.945619 6.474987 8.868799 2.534198 16 C 5.513741 4.081598 4.241392 12.908641 2.561756 17 C 5.450166 3.621607 4.528104 12.159087 2.551089 18 C 1.380554 6.096133 7.849073 6.862727 4.403866 19 C 6.839342 4.972245 4.701333 14.199111 3.854723 20 C 6.787393 4.590338 4.962818 13.509887 3.842218 21 C 6.098040 2.198852 1.322498 12.509046 3.526197 22 C 2.315602 6.491682 7.944688 7.762486 4.759480 23 C 7.360847 5.159136 5.023249 14.444962 4.320940 24 C 2.460230 6.870980 8.786241 5.387842 5.524915 25 C 6.530405 1.322039 1.355434 12.104201 4.072656 26 C 3.739470 8.069648 9.897526 4.831486 6.813950 27 C 2.841040 6.692290 8.789019 4.832755 5.585347 28 C 4.877476 8.960728 10.877351 3.508941 7.919128 29 C 4.225326 7.738669 9.875955 3.509230 6.886091 30 C 5.070406 8.811914 10.866715 2.596025 7.949338 31 C 6.474458 9.970823 12.051330 1.157967 9.279337 32 H 3.328552 4.934364 5.913743 10.940661 2.140959 33 H 3.029945 2.720542 4.205142 9.479846 2.159224 34 H 3.991369 3.302339 3.914612 11.058647 2.200556 35 H 2.749353 5.335502 7.093311 9.268010 2.809225 36 H 4.031431 5.490584 6.787804 11.021983 2.768255 37 H 3.215773 6.408760 7.849085 10.085410 3.494241 38 H 3.796415 2.055596 4.153761 9.735472 1.936663 39 H 5.212440 3.579643 4.910905 11.445199 2.724058 40 H 7.582255 5.775348 5.182125 15.049428 4.715371 41 H 7.523889 5.205749 5.608552 13.909842 4.717778 42 H 6.396957 3.226252 2.154750 13.064657 3.916325 43 H 3.358377 7.322024 8.671745 7.725772 5.769955 44 H 7.264293 2.101882 2.150719 12.353719 4.910883 45 H 4.092165 8.462293 10.132121 5.636000 7.099738 46 H 2.467995 5.925901 8.084946 5.652460 4.800928 47 H 5.842488 9.918368 11.772767 3.488053 8.900784 48 H 4.860684 7.885848 10.086302 3.488009 7.220010 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860969 2.489523 0.000000 16 C 3.167945 3.064737 1.393537 3.845119 4.493060 17 C 3.547196 3.661640 1.395470 3.582551 4.888083 18 C 3.670709 4.420338 5.879360 4.269418 2.216284 19 C 4.441563 4.372762 2.449539 4.858491 5.828234 20 C 4.721719 4.817097 2.436700 4.643150 6.143973 21 C 4.797854 2.528162 3.431150 6.003464 5.391954 22 C 3.914168 4.502750 6.160766 4.777123 2.434823 23 C 5.056456 5.074942 2.789130 5.164610 6.511823 24 C 4.939292 5.566522 7.018208 5.311180 3.584966 25 C 5.598213 3.473441 4.010622 6.515596 6.179349 26 C 6.158891 6.712947 8.315887 6.568147 4.720254 27 C 5.223224 5.816131 7.022151 5.362483 4.126421 28 C 7.353568 7.851434 9.420747 7.641883 5.971159 29 C 6.586494 7.097406 8.296148 6.629241 5.512087 30 C 7.536130 8.018105 9.411340 7.667380 6.300801 31 C 8.920027 9.355773 10.719828 8.979314 7.721007 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640858 34 H 2.721356 1.089914 2.897961 4.203897 3.029690 35 H 2.159931 4.169751 3.512953 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010986 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764325 3.749628 39 H 3.732508 3.917608 2.133169 3.573580 4.907361 40 H 5.160206 5.044360 3.426037 5.651278 6.478721 41 H 5.602446 5.736747 3.423540 5.338561 6.998338 42 H 4.941584 2.861129 3.751509 6.230570 5.525950 43 H 4.949067 5.360525 7.157288 5.826015 3.494441 44 H 6.457827 4.456508 4.797963 7.242709 7.037475 45 H 6.334228 6.884733 8.582901 6.862474 4.839429 46 H 4.577715 5.205667 6.170103 4.620130 3.725578 47 H 8.291230 8.760363 10.408985 8.610921 6.866594 48 H 7.057956 7.533772 8.547111 6.969664 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767390 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400283 4.187308 6.864886 4.128051 4.807183 22 C 6.649522 7.246364 1.368321 8.004913 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908631 7.745529 1.475054 9.256221 9.116744 25 C 4.532548 4.156459 7.381303 5.129674 4.788947 26 C 9.123760 9.106415 2.508175 10.485433 10.473446 27 C 8.096046 7.515083 2.483990 9.392806 8.887787 28 C 10.319326 10.100446 3.778964 11.672538 11.478998 29 C 9.419338 8.686439 3.763419 10.697819 10.046574 30 C 10.451218 9.912551 4.266727 11.768535 11.285606 31 C 11.805149 11.138220 5.704769 13.107083 12.500004 32 H 2.765456 3.843357 4.315227 3.984450 4.807872 33 H 4.122918 4.471168 3.654339 5.449174 5.722863 34 H 2.942331 4.211020 4.673944 4.230572 5.211018 35 H 4.556150 3.776733 4.068853 5.573180 4.937084 36 H 3.387581 2.956006 5.334729 4.162741 3.802220 37 H 4.577954 4.587848 4.291154 5.535410 5.539268 38 H 3.963754 2.855141 4.915685 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333111 4.694758 7.089119 3.995696 5.206068 43 H 7.564740 8.281327 2.213397 8.911514 9.543469 44 H 5.406882 4.676018 8.122765 5.876336 5.191869 45 H 9.247611 9.498324 2.735501 10.612423 10.840040 46 H 7.326584 6.549361 2.672384 8.578582 7.911234 47 H 11.255780 11.134131 4.655525 12.617845 12.511309 48 H 9.758335 8.770116 4.633547 10.981280 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757429 8.824178 0.000000 24 C 7.927907 2.536965 9.767620 0.000000 25 C 2.091005 7.699692 5.218983 8.157933 0.000000 26 C 9.012360 3.023579 11.071414 1.401236 9.323932 27 C 8.091372 3.766464 9.712859 1.400757 7.972912 28 C 10.087408 4.405308 12.173986 2.421843 10.196572 29 C 9.271265 4.947951 10.947646 2.421763 8.973122 30 C 10.203607 5.203665 12.117465 2.791818 10.036475 31 C 11.465346 6.617547 13.394553 4.229876 11.154607 32 H 4.770394 4.231081 4.836001 5.697104 5.925032 33 H 3.246455 3.814680 6.102481 4.684925 3.888324 34 H 2.643254 4.438607 5.189348 5.964123 4.134463 35 H 6.320717 4.867877 5.699434 4.860000 6.509970 36 H 5.985846 5.798787 4.305955 6.373695 6.460866 37 H 6.875738 4.679305 5.931981 5.331529 7.535599 38 H 3.771418 5.620926 5.059967 5.619237 3.252221 39 H 4.683139 7.216717 3.372613 7.354123 4.242474 40 H 4.579192 8.521100 2.162894 9.984527 5.827219 41 H 5.644794 9.388118 2.141289 9.781822 5.304573 42 H 1.081180 6.856191 4.882331 8.266438 3.151920 43 H 7.552456 1.079888 9.794432 2.941805 8.485304 44 H 3.135258 8.549824 5.752530 8.770834 1.080467 45 H 9.158554 2.728230 11.316552 2.161789 9.692152 46 H 7.445089 4.029842 8.801545 2.146367 7.210255 47 H 10.962606 5.069662 13.168888 3.406335 11.134017 48 H 9.599525 5.890131 11.099448 3.406529 9.075968 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151110 8.075784 7.530087 8.391201 33 H 5.786711 4.960742 6.884747 6.204624 7.063446 34 H 6.995822 6.429991 8.227381 7.750911 8.559118 35 H 6.180094 4.658296 7.120035 5.841385 6.973957 36 H 7.649636 6.346177 8.706519 7.581249 8.675792 37 H 6.462062 5.534663 7.555405 6.775225 7.690916 38 H 6.958618 5.260816 7.820180 6.350004 7.554620 39 H 8.744964 6.944582 9.631063 8.024001 9.310146 40 H 11.155504 10.227885 12.390993 11.559728 12.575300 41 H 11.162998 9.422671 12.094959 10.502516 11.794149 42 H 9.281096 8.591570 10.435927 9.826282 10.682644 43 H 2.917281 4.303904 4.247984 5.302282 5.277672 44 H 9.943468 8.441786 10.715207 9.332876 10.435093 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388743 3.331483 0.000000 34 H 9.937606 2.564114 1.782712 0.000000 35 H 8.222548 3.061683 4.264275 4.697653 0.000000 36 H 9.960121 2.503628 4.746093 4.523803 1.777639 37 H 9.003522 2.488680 4.907942 4.832003 1.774800 38 H 8.734658 4.038609 2.564731 3.506022 3.447965 39 H 10.467102 4.296948 4.513387 4.671069 3.444021 40 H 13.940338 4.520144 6.127557 4.696904 6.459965 41 H 12.944506 5.781692 6.577700 6.218655 5.487891 42 H 11.991172 4.678805 3.637616 2.535337 6.706584 43 H 6.619901 5.167467 4.629951 5.200460 5.930459 44 H 11.464975 6.865117 4.777783 5.186223 7.124155 45 H 4.587563 6.826800 5.993615 7.001246 6.635673 46 H 4.601497 5.589844 4.455381 5.929120 3.817664 47 H 2.673790 8.951763 7.780655 9.068296 8.134848 48 H 2.673132 8.066143 6.689253 8.290364 6.069921 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960514 4.799588 0.000000 39 H 3.088055 4.628129 2.393977 0.000000 40 H 4.983731 6.205691 5.989705 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207357 6.992188 4.582394 5.347788 4.209583 43 H 6.843345 5.656725 6.599105 8.271672 9.361427 44 H 7.147124 8.296641 3.769571 4.603996 6.602435 45 H 7.949987 6.661700 7.479993 9.249006 11.194651 46 H 5.529080 4.944636 4.338217 5.922143 9.465312 47 H 9.687189 8.461117 8.854992 10.690891 13.299191 48 H 7.836192 7.198864 6.441481 8.002399 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.430330 7.506899 0.000000 44 H 5.508106 4.168238 9.338731 0.000000 45 H 11.601067 9.305387 2.268905 10.390986 0.000000 46 H 8.400468 8.012697 4.772812 7.647637 4.294946 47 H 13.148237 11.264339 4.704699 11.663085 2.461866 48 H 10.447012 10.245236 6.322061 9.321055 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862862307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000736 -0.000003140 -0.000002083 2 9 0.000000395 -0.000002411 -0.000000394 3 9 -0.000000244 0.000001259 0.000000234 4 8 -0.000000241 0.000001398 0.000000655 5 7 0.000000128 -0.000001216 0.000003219 6 7 -0.000000290 -0.000000220 -0.000001603 7 7 -0.000000171 0.000000270 0.000003744 8 7 -0.000000056 -0.000001384 0.000005026 9 7 -0.000000597 0.000002693 -0.000000497 10 6 -0.000000095 -0.000000045 0.000000146 11 6 0.000000180 -0.000000397 -0.000001588 12 6 0.000000116 -0.000001507 0.000001401 13 6 -0.000000124 0.000000382 0.000000073 14 6 0.000000033 0.000001042 -0.000002810 15 6 0.000000536 -0.000001045 -0.000001615 16 6 0.000000106 -0.000000860 -0.000000040 17 6 -0.000000197 0.000001908 0.000000622 18 6 -0.000000073 -0.000001207 -0.000001594 19 6 0.000000258 -0.000000621 0.000000085 20 6 -0.000000406 0.000002258 0.000000460 21 6 -0.000000086 -0.000001930 0.000003627 22 6 0.000000494 -0.000002862 -0.000001338 23 6 -0.000000204 0.000000987 0.000000127 24 6 0.000000370 -0.000000262 -0.000001301 25 6 -0.000000525 0.000000229 0.000005191 26 6 0.000000614 -0.000001111 -0.000001552 27 6 -0.000000198 0.000001396 -0.000001139 28 6 0.000000030 -0.000000310 -0.000001508 29 6 -0.000000094 0.000002086 -0.000000607 30 6 -0.000000258 0.000001253 -0.000000940 31 6 -0.000000051 0.000002179 -0.000000845 32 1 0.000000356 -0.000001421 -0.000002010 33 1 0.000000134 -0.000001425 0.000001547 34 1 0.000000356 -0.000002549 0.000000935 35 1 -0.000000178 0.000001993 -0.000002385 36 1 -0.000000030 0.000001487 -0.000002784 37 1 0.000000139 0.000000681 -0.000004051 38 1 -0.000000362 0.000001536 0.000001813 39 1 -0.000000511 0.000002905 0.000000665 40 1 0.000000232 -0.000001613 -0.000000278 41 1 -0.000000600 0.000003482 0.000000670 42 1 0.000000332 -0.000003117 0.000003217 43 1 0.000000715 -0.000003732 -0.000001882 44 1 -0.000000512 0.000001016 0.000006044 45 1 0.000000462 -0.000002335 -0.000002127 46 1 -0.000000336 0.000001893 -0.000000573 47 1 0.000000249 -0.000000938 -0.000001745 48 1 -0.000000533 0.000003329 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000078 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 75 151 DE= 3.18D-12 DEPred=-1.75D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00221 0.00301 0.00410 0.00537 0.00620 Eigenvalues --- 0.00695 0.00957 0.01344 0.01520 0.01539 Eigenvalues --- 0.01642 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02186 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02288 0.02320 0.02501 Eigenvalues --- 0.02528 0.02764 0.02811 0.03090 0.04128 Eigenvalues --- 0.04909 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05869 0.06942 0.07136 0.07330 Eigenvalues --- 0.07874 0.08506 0.08768 0.09270 0.12395 Eigenvalues --- 0.14603 0.14888 0.15460 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16098 0.16355 0.17284 Eigenvalues --- 0.17667 0.19557 0.20816 0.21192 0.22044 Eigenvalues --- 0.22510 0.22754 0.23312 0.23938 0.24116 Eigenvalues --- 0.24304 0.24607 0.24928 0.24985 0.25243 Eigenvalues --- 0.25330 0.25869 0.25995 0.27163 0.28019 Eigenvalues --- 0.28453 0.29220 0.29764 0.31170 0.31738 Eigenvalues --- 0.32701 0.33951 0.34190 0.34308 0.34573 Eigenvalues --- 0.34580 0.34686 0.34801 0.35192 0.35338 Eigenvalues --- 0.35473 0.35538 0.35547 0.35598 0.35663 Eigenvalues --- 0.35722 0.35773 0.36005 0.36112 0.36544 Eigenvalues --- 0.37054 0.40496 0.41059 0.42390 0.42610 Eigenvalues --- 0.43101 0.43535 0.44562 0.45939 0.46405 Eigenvalues --- 0.46846 0.47057 0.47368 0.47596 0.47675 Eigenvalues --- 0.48112 0.49888 0.50054 0.50418 0.52684 Eigenvalues --- 0.52925 0.53304 0.55079 0.56576 0.60846 Eigenvalues --- 0.63987 0.67278 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.06414811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21278131D-03 Quartic linear search produced a step of -0.46135. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 0.00000 -0.00000 0.00000 -0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 -0.00000 0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 0.00000 1.89580 A36 1.98873 0.00000 -0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 -0.00000 0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A45 2.00336 0.00000 -0.00000 0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 -0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 -0.00000 0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 -0.00000 0.00000 -0.00000 2.07999 A66 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 0.00000 2.09967 A71 2.07719 0.00000 -0.00000 0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 -0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 -0.00000 0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 -0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 -0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 -0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 -0.00000 -0.00000 0.00000 -0.00000 3.02888 D9 0.01426 0.00000 0.00000 -0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 -0.00000 0.00000 -0.00000 -1.02038 D11 1.05647 -0.00000 -0.00000 0.00000 -0.00000 1.05646 D12 3.12623 -0.00000 -0.00000 0.00000 -0.00000 3.12622 D13 1.96553 -0.00000 -0.00001 0.00000 -0.00001 1.96553 D14 -2.24081 -0.00000 -0.00001 0.00000 -0.00001 -2.24082 D15 -0.17105 -0.00000 -0.00001 0.00000 -0.00001 -0.17105 D16 -0.02011 0.00000 -0.00000 0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 0.00000 0.00001 -0.00000 0.00000 -3.01893 D19 0.12948 0.00000 0.00001 -0.00000 0.00000 0.12948 D20 -0.00435 -0.00000 -0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 -0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 -0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 -0.00000 -0.00000 0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 -0.00000 0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 -0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 -0.00000 0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92498 -0.00000 -0.00000 -0.00000 -0.00000 -0.92498 D31 1.22746 -0.00000 -0.00000 -0.00000 -0.00000 1.22746 D32 -3.00605 -0.00000 -0.00000 -0.00000 -0.00000 -3.00605 D33 -2.99102 -0.00000 0.00000 -0.00000 -0.00000 -2.99103 D34 -0.83858 -0.00000 -0.00000 -0.00000 -0.00000 -0.83859 D35 1.21109 -0.00000 -0.00000 -0.00000 -0.00000 1.21108 D36 1.16896 0.00000 -0.00000 -0.00000 -0.00000 1.16895 D37 -2.96179 0.00000 -0.00000 -0.00000 -0.00000 -2.96179 D38 -0.91212 -0.00000 -0.00000 -0.00000 -0.00000 -0.91212 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00000 0.00000 -0.85262 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91229 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25989 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10201 -0.00000 -0.00000 0.00000 -0.00000 0.10201 D50 1.18381 -0.00000 0.00000 0.00000 0.00000 1.18381 D51 -1.95609 -0.00000 -0.00000 0.00000 -0.00000 -1.95609 D52 -0.93495 0.00000 -0.00000 0.00000 0.00000 -0.93495 D53 2.20833 0.00000 -0.00000 0.00000 -0.00000 2.20833 D54 1.10697 -0.00000 0.00000 -0.00000 -0.00000 1.10697 D55 -0.99398 -0.00000 0.00000 -0.00000 -0.00000 -0.99399 D56 -3.08675 -0.00000 0.00000 -0.00000 -0.00000 -3.08676 D57 -1.06129 0.00000 0.00000 -0.00000 -0.00000 -1.06129 D58 3.12094 0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 0.00000 0.00000 -0.00000 -0.00000 1.02817 D60 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D61 1.05449 -0.00000 0.00000 -0.00000 -0.00000 1.05449 D62 -1.03828 -0.00000 0.00000 -0.00000 -0.00000 -1.03828 D63 1.86203 -0.00000 -0.00000 -0.00000 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-0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 -0.00000 0.00000 0.00000 -3.13328 D102 0.02160 -0.00000 -0.00000 0.00000 -0.00000 0.02160 D103 0.00821 0.00000 -0.00000 0.00000 0.00000 0.00821 D104 -3.12010 -0.00000 -0.00000 0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 -0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 -0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-2.703540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554371 2.612626 2 9 0 -3.554116 -0.918778 1.742594 3 9 0 -6.940530 -0.985284 -1.485687 4 8 0 -0.784108 0.303333 -1.225304 5 7 0 -2.199490 2.004265 0.782270 6 7 0 1.568155 -1.038737 0.239118 7 7 0 -1.991301 2.741575 -0.328041 8 7 0 -3.824388 3.467271 0.764443 9 7 0 8.693706 0.786744 -1.728528 10 6 0 -1.506140 -0.181076 -0.119009 11 6 0 -0.868126 -1.540052 0.288638 12 6 0 -1.384178 0.833180 1.043676 13 6 0 -2.976521 -0.397995 -0.489641 14 6 0 -0.782414 -2.491857 -0.907148 15 6 0 0.497507 -1.352340 0.898683 16 6 0 -3.934372 -0.761381 0.455038 17 6 0 -3.421644 -0.240889 -1.802851 18 6 0 2.667404 -0.934160 1.067759 19 6 0 -5.270290 -0.964702 0.156664 20 6 0 -4.753925 -0.436083 -2.156042 21 6 0 -3.301402 2.439504 1.411885 22 6 0 2.413737 -1.175998 2.390435 23 6 0 -5.653369 -0.794679 -1.165197 24 6 0 3.972004 -0.574264 0.481006 25 6 0 -2.989418 3.607826 -0.293985 26 6 0 5.156444 -0.667255 1.223917 27 6 0 4.031452 -0.129856 -0.846054 28 6 0 6.373273 -0.316068 0.661465 29 6 0 5.243963 0.222327 -1.419651 30 6 0 6.418308 0.131011 -0.664608 31 6 0 7.678725 0.494246 -1.254031 32 1 0 -1.521188 -1.971803 1.054353 33 1 0 -0.339224 1.142137 1.125845 34 1 0 -1.713641 0.407235 1.991271 35 1 0 -0.121852 -2.072992 -1.666957 36 1 0 -1.771666 -2.649985 -1.342621 37 1 0 -0.383956 -3.456934 -0.587177 38 1 0 -1.023635 1.239248 -1.343972 39 1 0 -2.696347 0.033160 -2.559911 40 1 0 -5.980228 -1.242369 0.925460 41 1 0 -5.096611 -0.315120 -3.176456 42 1 0 -3.668984 1.986785 2.322313 43 1 0 3.092687 -1.145323 3.229627 44 1 0 -3.111403 4.364572 -1.055473 45 1 0 5.134142 -1.028025 2.246471 46 1 0 3.114007 -0.062539 -1.418696 47 1 0 7.288004 -0.391178 1.238460 48 1 0 5.287311 0.568490 -2.446198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442011 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533250 4.239684 6.295226 0.000000 5 N 4.974385 3.361757 6.046362 2.987780 0.000000 6 N 2.561299 5.339708 8.681908 3.078770 4.873400 7 N 5.886097 4.486435 6.302737 2.864859 1.348984 8 N 7.043127 4.501917 5.882064 4.817976 2.186549 9 N 9.345893 12.843933 15.736213 9.503466 11.244918 10 C 3.802841 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569188 2.875148 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953741 4.144640 6.366071 2.813239 5.007729 15 C 1.744948 4.161227 7.819485 2.982467 4.307451 16 C 5.222687 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258031 9.941584 4.324634 5.692319 19 C 6.533486 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107542 2.352072 4.143966 4.595009 21 C 5.818001 3.383976 5.776535 4.225489 1.341662 22 C 1.715563 6.008422 10.127340 5.048584 5.829420 23 C 7.477922 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638899 11.095955 5.128574 6.695290 25 C 7.008503 4.995667 6.174797 4.080492 2.086557 26 C 4.699586 8.729613 12.400802 6.498530 7.838485 27 C 4.972453 8.053840 11.023851 4.849856 6.784582 28 C 6.074763 10.004256 13.502424 7.427763 8.882050 29 C 6.290038 9.418498 12.244369 6.031747 7.964217 30 C 6.756563 10.312416 13.430519 7.226263 8.936945 31 C 8.190394 11.711239 14.695758 8.465035 10.198324 32 H 2.790086 2.390677 6.065830 3.303992 4.042677 33 H 3.267953 3.868240 7.411023 2.535629 2.078918 34 H 3.213929 2.281995 6.430297 3.349802 2.061125 35 H 4.399214 4.973699 6.907267 2.506105 5.190310 36 H 4.819709 3.961409 5.432205 3.116267 5.134222 37 H 3.893103 4.681879 7.064350 3.834962 5.915762 38 H 5.159783 4.537323 6.322838 0.973340 2.547310 39 H 6.417852 4.489265 4.494917 2.347515 3.911814 40 H 6.950566 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426266 42 H 5.674311 2.965058 5.834130 4.872587 2.128720 43 H 2.451873 6.814879 11.087166 6.080670 6.626960 44 H 7.964907 5.994912 6.593047 4.683888 3.127289 45 H 4.425598 8.703543 12.638376 6.989379 8.069748 46 H 4.903154 7.429049 10.097013 3.920022 6.111398 47 H 6.776311 10.866650 14.499143 8.468263 9.795857 48 H 7.116034 9.895897 12.363531 6.198631 8.278687 6 7 8 9 10 6 N 0.000000 7 N 5.223232 0.000000 8 N 7.046956 2.253966 0.000000 9 N 7.614295 10.952264 13.042346 0.000000 10 C 3.211717 2.970011 4.411938 10.371310 0.000000 11 C 2.487817 4.469244 5.834309 10.045474 1.555652 12 C 3.587151 2.427380 3.601532 10.452320 1.547717 13 C 4.647120 3.294491 4.151131 11.795450 1.531810 14 C 2.991765 5.402368 6.896306 10.060852 2.546498 15 C 1.296017 4.945619 6.474986 8.868799 2.534197 16 C 5.513742 4.081597 4.241382 12.908640 2.561756 17 C 5.450164 3.621607 4.528095 12.159081 2.551089 18 C 1.380554 6.096130 7.849074 6.862728 4.403864 19 C 6.839343 4.972243 4.701320 14.199109 3.854723 20 C 6.787391 4.590337 4.962806 13.509879 3.842218 21 C 6.098043 2.198852 1.322498 12.509053 3.526194 22 C 2.315602 6.491675 7.944685 7.762487 4.759477 23 C 7.360847 5.159134 5.023236 14.444957 4.320940 24 C 2.460231 6.870979 8.786243 5.387843 5.524914 25 C 6.530407 1.322040 1.355434 12.104205 4.072654 26 C 3.739472 8.069632 9.897514 4.831486 6.813945 27 C 2.841038 6.692309 8.789041 4.832755 5.585351 28 C 4.877477 8.960714 10.877341 3.508941 7.919123 29 C 4.225324 7.738686 9.875977 3.509230 6.886094 30 C 5.070406 8.811915 10.866722 2.596025 7.949337 31 C 6.474458 9.970825 12.051337 1.157967 9.279337 32 H 3.328552 4.934364 5.913739 10.940660 2.140959 33 H 3.029949 2.720541 4.205143 9.479850 2.159224 34 H 3.991372 3.302339 3.914612 11.058652 2.200556 35 H 2.749351 5.335503 7.093306 9.268006 2.809224 36 H 4.031429 5.490585 6.787798 11.021980 2.768256 37 H 3.215770 6.408761 7.849081 10.085406 3.494241 38 H 3.796414 2.055597 4.153760 9.735469 1.936663 39 H 5.212437 3.579643 4.910898 11.445191 2.724058 40 H 7.582256 5.775345 5.182112 15.049428 4.715371 41 H 7.523887 5.205747 5.608540 13.909832 4.717778 42 H 6.396961 3.226252 2.154750 13.064666 3.916321 43 H 3.358378 7.322015 8.671740 7.725774 5.769952 44 H 7.264295 2.101882 2.150719 12.353722 4.910881 45 H 4.092169 8.462265 10.132095 5.636000 7.099730 46 H 2.467990 5.925939 8.084985 5.652460 4.800938 47 H 5.842490 9.918345 11.772748 3.488053 8.900777 48 H 4.860682 7.885879 10.086338 3.488009 7.220016 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845119 4.493061 17 C 3.547196 3.661640 1.395470 3.582552 4.888082 18 C 3.670709 4.420337 5.879359 4.269417 2.216284 19 C 4.441564 4.372761 2.449539 4.858491 5.828236 20 C 4.721720 4.817097 2.436700 4.643150 6.143973 21 C 4.797852 2.528162 3.431144 6.003461 5.391953 22 C 3.914168 4.502745 6.160764 4.777125 2.434823 23 C 5.056458 5.074942 2.789130 5.164610 6.511824 24 C 4.939292 5.566523 7.018207 5.311179 3.584967 25 C 5.598212 3.473441 4.010618 6.515595 6.179348 26 C 6.158893 6.712937 8.315883 6.568154 4.720256 27 C 5.223221 5.816146 7.022152 5.362470 4.126420 28 C 7.353570 7.851426 9.420743 7.641889 5.971161 29 C 6.586491 7.097420 8.296149 6.629229 5.512086 30 C 7.536129 8.018108 9.411338 7.667377 6.300801 31 C 8.920026 9.355776 10.719826 8.979311 7.721008 32 H 1.095088 2.808348 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897962 4.203897 3.029690 35 H 2.159931 4.169752 3.512951 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227089 2.448620 2.687789 3.764325 3.749626 39 H 3.732508 3.917608 2.133169 3.573580 4.907360 40 H 5.160208 5.044359 3.426037 5.651278 6.478723 41 H 5.602447 5.736747 3.423540 5.338561 6.998338 42 H 4.941581 2.861129 3.751502 6.230565 5.525950 43 H 4.949067 5.360520 7.157286 5.826017 3.494441 44 H 6.457825 4.456508 4.797959 7.242708 7.037474 45 H 6.334233 6.884715 8.582896 6.862489 4.839432 46 H 4.577709 5.205695 6.170107 4.620105 3.725575 47 H 8.291232 8.760350 10.408980 8.610931 6.866596 48 H 7.057951 7.533793 8.547113 6.969646 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767387 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106608 2.427897 0.000000 21 C 3.400275 4.187301 6.864887 4.128040 4.807175 22 C 6.649523 7.246361 1.368322 8.004914 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908632 7.745526 1.475054 9.256222 9.116740 25 C 4.532543 4.156453 7.381301 5.129667 4.788940 26 C 9.123759 9.106410 2.508176 10.485433 10.473442 27 C 8.096049 7.515080 2.483991 9.392807 8.887783 28 C 10.319324 10.100440 3.778965 11.672536 11.478993 29 C 9.419340 8.686435 3.763419 10.697819 10.046569 30 C 10.451218 9.912545 4.266728 11.768534 11.285600 31 C 11.805149 11.138214 5.704769 13.107082 12.499997 32 H 2.765458 3.843359 4.315227 3.984453 4.807875 33 H 4.122917 4.471167 3.654339 5.449174 5.722862 34 H 2.942332 4.211021 4.673945 4.230573 5.211019 35 H 4.556149 3.776731 4.068852 5.573178 4.937082 36 H 3.387580 2.956008 5.334729 4.162740 3.802221 37 H 4.577955 4.587849 4.291154 5.535412 5.539270 38 H 3.963753 2.855139 4.915680 5.014318 4.169083 39 H 3.354686 1.083650 6.547176 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869977 3.400267 1.083194 42 H 3.333101 4.694751 7.089121 3.995684 5.206059 43 H 7.564741 8.281324 2.213398 8.911515 9.543467 44 H 5.406877 4.676013 8.122763 5.876329 5.191861 45 H 9.247609 9.498319 2.735502 10.612423 10.840037 46 H 7.326589 6.549360 2.672384 8.578584 7.911231 47 H 11.255777 11.134124 4.655525 12.617843 12.511304 48 H 9.758338 8.770113 4.633547 10.981280 10.095533 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757419 8.824178 0.000000 24 C 7.927911 2.536966 9.767618 0.000000 25 C 2.091005 7.699686 5.218975 8.157934 0.000000 26 C 9.012350 3.023578 11.071412 1.401236 9.323916 27 C 8.091393 3.766467 9.712857 1.400757 7.972933 28 C 10.087400 4.405308 12.173983 2.421843 10.196558 29 C 9.271285 4.947953 10.947643 2.421763 8.973142 30 C 10.203613 5.203666 12.117461 2.791818 10.036479 31 C 11.465353 6.617548 13.394549 4.229876 11.154611 32 H 4.770390 4.231082 4.836005 5.697104 5.925030 33 H 3.246456 3.814673 6.102480 4.684926 3.888325 34 H 2.643254 4.438604 5.189349 5.964126 4.134463 35 H 6.320714 4.867878 5.699432 4.859998 6.509968 36 H 5.985841 5.798788 4.305956 6.373694 6.460864 37 H 6.875734 4.679308 5.931983 5.331527 7.535597 38 H 3.771417 5.620919 5.059966 5.619233 3.252221 39 H 4.683134 7.216713 3.372613 7.354117 4.242470 40 H 4.579182 8.521104 2.162894 9.984529 5.827211 41 H 5.644786 9.388116 2.141289 9.781818 5.304565 42 H 1.081180 6.856190 4.882320 8.266443 3.151920 43 H 7.552453 1.079887 9.794433 2.941806 8.485297 44 H 3.135258 8.549817 5.752522 8.770834 1.080467 45 H 9.158531 2.728227 11.316551 2.161789 9.692123 46 H 7.445125 4.029845 8.801544 2.146367 7.210295 47 H 10.962589 5.069661 13.168884 3.406335 11.133994 48 H 9.599557 5.890134 11.099444 3.406530 9.076003 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151107 8.075786 7.530084 8.391201 33 H 5.786699 4.960762 6.884738 6.204642 7.063451 34 H 6.995815 6.430005 8.227376 7.750924 8.559123 35 H 6.180102 4.658282 7.120040 5.841372 6.973954 36 H 7.649644 6.346165 8.706524 7.581238 8.675789 37 H 6.462074 5.534644 7.555414 6.775208 7.690913 38 H 6.958605 5.260824 7.820168 6.350011 7.554617 39 H 8.744957 6.944577 9.631055 8.023995 9.310139 40 H 11.155505 10.227887 12.390993 11.559729 12.575300 41 H 11.162993 9.422665 12.094952 10.502508 11.794141 42 H 9.281088 8.591591 10.435922 9.826303 10.682652 43 H 2.917279 4.303908 4.247984 5.302286 5.277675 44 H 9.943450 8.441808 10.715192 9.332896 10.435095 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388747 3.331482 0.000000 34 H 9.937610 2.564113 1.782712 0.000000 35 H 8.222544 3.061683 4.264276 4.697653 0.000000 36 H 9.960117 2.503628 4.746094 4.523803 1.777639 37 H 9.003518 2.488681 4.907942 4.832003 1.774800 38 H 8.734654 4.038609 2.564731 3.506023 3.447965 39 H 10.467094 4.296950 4.513386 4.671070 3.444019 40 H 13.940338 4.520147 6.127556 4.696904 6.459963 41 H 12.944497 5.781695 6.577699 6.218656 5.487889 42 H 11.991181 4.678801 3.637619 2.535338 6.706580 43 H 6.619904 5.167468 4.629944 5.200456 5.930460 44 H 11.464977 6.865115 4.777784 5.186223 7.124153 45 H 4.587563 6.826806 5.993592 7.001230 6.635688 46 H 4.601497 5.589839 4.455417 5.929144 3.817636 47 H 2.673790 8.951767 7.780639 9.068285 8.134858 48 H 2.673132 8.066139 6.689280 8.290384 6.069900 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088057 4.628130 2.393976 0.000000 40 H 4.983730 6.205693 5.989704 4.955669 0.000000 41 H 4.457556 6.227718 4.728974 2.502537 4.297242 42 H 6.207350 6.992183 4.582393 5.347783 4.209570 43 H 6.843346 5.656729 6.599097 8.271667 9.361431 44 H 7.147123 8.296640 3.769570 4.603992 6.602428 45 H 7.950002 6.661724 7.479975 9.248999 11.194652 46 H 5.529057 4.944602 4.338239 5.922141 9.465315 47 H 9.687199 8.461133 8.854975 10.690882 13.299191 48 H 7.836174 7.198837 6.441495 8.002394 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.430327 7.506898 0.000000 44 H 5.508098 4.168238 9.338723 0.000000 45 H 11.601064 9.305368 2.268897 10.390955 0.000000 46 H 8.400462 8.012731 4.772817 7.647678 4.294946 47 H 13.148230 11.264326 4.704696 11.663059 2.461865 48 H 10.447003 10.245266 6.322066 9.321092 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866865718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-35608.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1344 232. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000547 -0.000003151 -0.000001906 2 9 0.000000415 -0.000002424 -0.000000312 3 9 -0.000000173 0.000001267 0.000000247 4 8 -0.000000268 0.000001416 0.000000619 5 7 0.000000093 -0.000001071 0.000002942 6 7 0.000000447 -0.000000070 -0.000001400 7 7 -0.000000353 0.000000214 0.000003870 8 7 -0.000000145 -0.000001178 0.000005067 9 7 -0.000000295 0.000002790 -0.000000628 10 6 0.000000017 0.000000036 0.000000181 11 6 0.000000181 -0.000000474 -0.000001635 12 6 0.000000066 -0.000001386 0.000001374 13 6 0.000000012 0.000000342 0.000000220 14 6 0.000000004 0.000001034 -0.000002769 15 6 0.000000035 -0.000001167 -0.000001516 16 6 0.000000059 -0.000000912 -0.000000034 17 6 -0.000000378 0.000001928 0.000000392 18 6 0.000000475 -0.000001075 -0.000001522 19 6 0.000000085 -0.000000606 -0.000000093 20 6 -0.000000421 0.000002237 0.000000518 21 6 0.000000056 -0.000002067 0.000003731 22 6 0.000000598 -0.000002756 -0.000002086 23 6 -0.000000150 0.000000983 0.000000197 24 6 0.000000002 -0.000000329 -0.000001389 25 6 -0.000000257 0.000000061 0.000005075 26 6 0.000000040 -0.000001098 -0.000001776 27 6 -0.000000132 0.000001212 -0.000000585 28 6 0.000000207 -0.000000404 -0.000001389 29 6 -0.000000479 0.000002147 -0.000000673 30 6 -0.000000163 0.000001278 -0.000000947 31 6 -0.000000270 0.000002094 -0.000000757 32 1 0.000000341 -0.000001436 -0.000002011 33 1 0.000000125 -0.000001425 0.000001554 34 1 0.000000358 -0.000002600 0.000000968 35 1 -0.000000151 0.000002018 -0.000002417 36 1 -0.000000076 0.000001488 -0.000002799 37 1 0.000000149 0.000000661 -0.000004037 38 1 -0.000000353 0.000001542 0.000001838 39 1 -0.000000492 0.000002897 0.000000659 40 1 0.000000273 -0.000001605 -0.000000273 41 1 -0.000000571 0.000003469 0.000000714 42 1 0.000000287 -0.000003147 0.000003292 43 1 0.000000687 -0.000003755 -0.000001883 44 1 -0.000000545 0.000001033 0.000006043 45 1 0.000000530 -0.000002402 -0.000002126 46 1 -0.000000223 0.000001990 -0.000000555 47 1 0.000000294 -0.000001003 -0.000001771 48 1 -0.000000489 0.000003408 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001655 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 0.000000054 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 75 152 DE= 2.23D-11 DEPred=-2.70D-11 R=-8.24D-01 Trust test=-8.24D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00170 0.00289 0.00410 0.00530 0.00617 Eigenvalues --- 0.00697 0.00957 0.01348 0.01520 0.01542 Eigenvalues --- 0.01642 0.01843 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02288 0.02320 0.02501 Eigenvalues --- 0.02530 0.02766 0.02808 0.03078 0.04131 Eigenvalues --- 0.04913 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05867 0.06948 0.07133 0.07351 Eigenvalues --- 0.07884 0.08508 0.08789 0.09282 0.12403 Eigenvalues --- 0.14671 0.14948 0.15473 0.15953 0.15985 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16059 0.16098 0.16356 0.17291 Eigenvalues --- 0.17692 0.19635 0.20862 0.21203 0.22043 Eigenvalues --- 0.22510 0.22752 0.23315 0.23934 0.24130 Eigenvalues --- 0.24305 0.24613 0.24929 0.24986 0.25243 Eigenvalues --- 0.25329 0.25876 0.25997 0.27163 0.28033 Eigenvalues --- 0.28525 0.29228 0.29764 0.31173 0.31768 Eigenvalues --- 0.32714 0.33949 0.34195 0.34312 0.34573 Eigenvalues --- 0.34579 0.34685 0.34806 0.35213 0.35314 Eigenvalues --- 0.35473 0.35538 0.35562 0.35598 0.35663 Eigenvalues --- 0.35724 0.35775 0.36005 0.36111 0.36553 Eigenvalues --- 0.37050 0.40532 0.41225 0.42358 0.42646 Eigenvalues --- 0.43139 0.43564 0.44580 0.45947 0.46428 Eigenvalues --- 0.46846 0.47134 0.47369 0.47579 0.47683 Eigenvalues --- 0.48110 0.49882 0.50175 0.50474 0.52676 Eigenvalues --- 0.52927 0.53323 0.55078 0.56581 0.60903 Eigenvalues --- 0.64004 0.67452 1.30351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.20038043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72213 0.27787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 -0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 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1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 0.00000 -0.00000 2.08215 A62 2.13429 0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 -0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 0.00000 -0.00000 2.15727 A69 2.10624 0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 -0.00000 0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 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0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.983457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554383 2.612623 2 9 0 -3.554111 -0.918771 1.742599 3 9 0 -6.940536 -0.985285 -1.485672 4 8 0 -0.784111 0.303326 -1.225312 5 7 0 -2.199483 2.004266 0.782261 6 7 0 1.568153 -1.038736 0.239118 7 7 0 -1.991296 2.741573 -0.328052 8 7 0 -3.824378 3.467277 0.764434 9 7 0 8.693703 0.786760 -1.728517 10 6 0 -1.506140 -0.181079 -0.119014 11 6 0 -0.868127 -1.540054 0.288635 12 6 0 -1.384172 0.833181 1.043668 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782416 -2.491861 -0.907149 15 6 0 0.497505 -1.352343 0.898681 16 6 0 -3.934371 -0.761377 0.455043 17 6 0 -3.421649 -0.240894 -1.802849 18 6 0 2.667403 -0.934163 1.067759 19 6 0 -5.270290 -0.964698 0.156674 20 6 0 -4.753931 -0.436088 -2.156036 21 6 0 -3.301392 2.439510 1.411878 22 6 0 2.413737 -1.176010 2.390433 23 6 0 -5.653373 -0.794680 -1.165187 24 6 0 3.972002 -0.574264 0.481008 25 6 0 -2.989410 3.607826 -0.293996 26 6 0 5.156444 -0.667267 1.223916 27 6 0 4.031449 -0.129841 -0.846047 28 6 0 6.373272 -0.316076 0.661466 29 6 0 5.243960 0.222347 -1.419642 30 6 0 6.418306 0.131020 -0.664602 31 6 0 7.678723 0.494259 -1.254023 32 1 0 -1.521190 -1.971804 1.054351 33 1 0 -0.339218 1.142136 1.125834 34 1 0 -1.713633 0.407239 1.991265 35 1 0 -0.121852 -2.072999 -1.666958 36 1 0 -1.771668 -2.649987 -1.342623 37 1 0 -0.383961 -3.456938 -0.587177 38 1 0 -1.023636 1.239241 -1.343981 39 1 0 -2.696354 0.033150 -2.559912 40 1 0 -5.980226 -1.242362 0.925473 41 1 0 -5.096620 -0.315129 -3.176450 42 1 0 -3.668972 1.986795 2.322309 43 1 0 3.092686 -1.145339 3.229625 44 1 0 -3.111396 4.364570 -1.055487 45 1 0 5.134142 -1.028049 2.246466 46 1 0 3.114004 -0.062514 -1.418687 47 1 0 7.288004 -0.391195 1.238459 48 1 0 5.287307 0.568522 -2.446185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533257 4.239684 6.295226 0.000000 5 N 4.974393 3.361757 6.046364 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078771 4.873393 7 N 5.886106 4.486435 6.302739 2.864858 1.348984 8 N 7.043134 4.501918 5.882068 4.817976 2.186549 9 N 9.345892 12.843926 15.736217 9.503467 11.244903 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569195 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953737 4.144643 6.366074 2.813237 5.007729 15 C 1.744948 4.161223 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258025 9.941584 4.324638 5.692316 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595011 21 C 5.818007 3.383977 5.776537 4.225489 1.341662 22 C 1.715563 6.008417 10.127338 5.048591 5.829423 23 C 7.477919 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638893 11.095956 5.128577 6.695283 25 C 7.008511 4.995667 6.174800 4.080492 2.086557 26 C 4.699586 8.729608 12.400803 6.498535 7.838483 27 C 4.972453 8.053833 11.023853 4.849855 6.784565 28 C 6.074763 10.004251 13.502426 7.427767 8.882045 29 C 6.290037 9.418491 12.244373 6.031746 7.964199 30 C 6.756563 10.312409 13.430523 7.226264 8.936932 31 C 8.190394 11.711232 14.695762 8.465036 10.198311 32 H 2.790084 2.390676 6.065826 3.303992 4.042679 33 H 3.267964 3.868239 7.411024 2.535629 2.078918 34 H 3.213933 2.281994 6.430297 3.349803 2.061125 35 H 4.399211 4.973703 6.907274 2.506104 5.190310 36 H 4.819706 3.961414 5.432208 3.116262 5.134222 37 H 3.893097 4.681880 7.064350 3.834961 5.915762 38 H 5.159791 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950561 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674315 2.965059 5.834133 4.872587 2.128720 43 H 2.451873 6.814873 11.087163 6.080678 6.626965 44 H 7.964916 5.994912 6.593051 4.683887 3.127289 45 H 4.425598 8.703538 12.638375 6.989386 8.069752 46 H 4.903154 7.429042 10.097017 3.920017 6.111375 47 H 6.776311 10.866645 14.499144 8.468268 9.795855 48 H 7.116033 9.895889 12.363536 6.198627 8.278663 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952251 13.042329 0.000000 10 C 3.211715 2.970011 4.411939 10.371307 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587144 2.427380 3.601532 10.452308 1.547717 13 C 4.647119 3.294492 4.151132 11.795450 1.531810 14 C 2.991768 5.402367 6.896307 10.060857 2.546497 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513739 4.081597 4.241384 12.908637 2.561756 17 C 5.450166 3.621608 4.528098 12.159085 2.551089 18 C 1.380554 6.096129 7.849070 6.862728 4.403865 19 C 6.839341 4.972244 4.701323 14.199108 3.854723 20 C 6.787393 4.590339 4.962809 13.509886 3.842218 21 C 6.098035 2.198852 1.322498 12.509036 3.526194 22 C 2.315602 6.491681 7.944687 7.762486 4.759479 23 C 7.360847 5.159136 5.023239 14.444960 4.320940 24 C 2.460231 6.870973 8.786235 5.387843 5.524913 25 C 6.530401 1.322040 1.355434 12.104190 4.072654 26 C 3.739471 8.069632 9.897511 4.831486 6.813946 27 C 2.841038 6.692293 8.789023 4.832756 5.585346 28 C 4.877477 8.960711 10.877335 3.508941 7.919123 29 C 4.225325 7.738668 9.875956 3.509230 6.886090 30 C 5.070406 8.811904 10.866707 2.596025 7.949334 31 C 6.474458 9.970813 12.051321 1.157967 9.279334 32 H 3.328552 4.934365 5.913740 10.940661 2.140959 33 H 3.029939 2.720541 4.205143 9.479835 2.159224 34 H 3.991364 3.302339 3.914612 11.058638 2.200556 35 H 2.749353 5.335502 7.093308 9.268011 2.809225 36 H 4.031432 5.490583 6.787799 11.021985 2.768254 37 H 3.215776 6.408760 7.849081 10.085416 3.494241 38 H 3.796413 2.055596 4.153759 9.735465 1.936663 39 H 5.212440 3.579645 4.910900 11.445198 2.724058 40 H 7.582254 5.775346 5.182114 15.049425 4.715371 41 H 7.523889 5.205750 5.608543 13.909841 4.717778 42 H 6.396953 3.226252 2.154750 13.064648 3.916322 43 H 3.358377 7.322023 8.671745 7.725773 5.769955 44 H 7.264290 2.101882 2.150719 12.353707 4.910881 45 H 4.092168 8.462272 10.132100 5.636000 7.099732 46 H 2.467991 5.925915 8.084960 5.652460 4.800931 47 H 5.842490 9.918346 11.772746 3.488053 8.900778 48 H 4.860682 7.885854 10.086310 3.488010 7.220010 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420333 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721719 4.817097 2.436700 4.643151 6.143973 21 C 4.797852 2.528162 3.431145 6.003462 5.391952 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566515 7.018207 5.311182 3.584967 25 C 5.598212 3.473441 4.010618 6.515594 6.179348 26 C 6.158893 6.712934 8.315884 6.568153 4.720256 27 C 5.223222 5.816132 7.022151 5.362478 4.126420 28 C 7.353570 7.851421 9.420744 7.641889 5.971160 29 C 6.586492 7.097404 8.296147 6.629237 5.512087 30 C 7.536130 8.018097 9.411337 7.667381 6.300801 31 C 8.920026 9.355764 10.719826 8.979316 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897962 4.203897 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907361 40 H 5.160207 5.044359 3.426037 5.651281 6.478721 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751503 6.230567 5.525948 43 H 4.949067 5.360524 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037474 45 H 6.334231 6.884717 8.582897 6.862485 4.839431 46 H 4.577711 5.205675 6.170104 4.620118 3.725576 47 H 8.291231 8.760347 10.408981 8.610930 6.866595 48 H 7.057953 7.533774 8.547111 6.969657 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400276 4.187303 6.864882 4.128042 4.807177 22 C 6.649521 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745529 1.475054 9.256220 9.116743 25 C 4.532544 4.156455 7.381299 5.129669 4.788943 26 C 9.123756 9.106414 2.508175 10.485431 10.473445 27 C 8.096046 7.515083 2.483990 9.392805 8.887787 28 C 10.319322 10.100444 3.778964 11.672535 11.478997 29 C 9.419337 8.686439 3.763419 10.697818 10.046574 30 C 10.451215 9.912550 4.266727 11.768533 11.285605 31 C 11.805146 11.138219 5.704769 13.107081 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471167 3.654334 5.449174 5.722863 34 H 2.942332 4.211021 4.673939 4.230573 5.211019 35 H 4.556154 3.776735 4.068853 5.573184 4.937087 36 H 3.387585 2.956006 5.334730 4.162745 3.802221 37 H 4.577956 4.587848 4.291157 5.535413 5.539269 38 H 3.963754 2.855141 4.915683 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333102 4.694752 7.089114 3.995686 5.206061 43 H 7.564738 8.281327 2.213398 8.911512 9.543469 44 H 5.406878 4.676015 8.122762 5.876331 5.191864 45 H 9.247607 9.498322 2.735502 10.612420 10.840039 46 H 7.326586 6.549363 2.672384 8.578583 7.911235 47 H 11.255775 11.134128 4.655525 12.617842 12.511308 48 H 9.758335 8.770117 4.633547 10.981279 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757422 8.824177 0.000000 24 C 7.927901 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218978 8.157927 0.000000 26 C 9.012346 3.023578 11.071412 1.401236 9.323916 27 C 8.091375 3.766466 9.712859 1.400757 7.972915 28 C 10.087393 4.405308 12.173985 2.421843 10.196555 29 C 9.271265 4.947953 10.947646 2.421763 8.973123 30 C 10.203599 5.203666 12.117464 2.791818 10.036466 31 C 11.465337 6.617548 13.394552 4.229876 11.154596 32 H 4.770392 4.231081 4.836001 5.697104 5.925030 33 H 3.246456 3.814678 6.102480 4.684917 3.888325 34 H 2.643254 4.438603 5.189349 5.964116 4.134463 35 H 6.320715 4.867876 5.699438 4.860000 6.509968 36 H 5.985843 5.798787 4.305958 6.373696 6.460862 37 H 6.875735 4.679306 5.931983 5.331533 7.535597 38 H 3.771416 5.620926 5.059967 5.619233 3.252220 39 H 4.683136 7.216718 3.372613 7.354123 4.242472 40 H 4.579184 8.521099 2.162894 9.984526 5.827213 41 H 5.644788 9.388118 2.141289 9.781823 5.304569 42 H 1.081180 6.856189 4.882322 8.266432 3.151920 43 H 7.552456 1.079887 9.794431 2.941806 8.485304 44 H 3.135258 8.549824 5.752525 8.770828 1.080467 45 H 9.158534 2.728228 11.316550 2.161789 9.692130 46 H 7.445101 4.029844 8.801546 2.146367 7.210270 47 H 10.962586 5.069661 13.168885 3.406335 11.133995 48 H 9.599531 5.890133 11.099448 3.406530 9.075976 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151108 8.075786 7.530085 8.391201 33 H 5.786696 4.960742 6.884732 6.204621 7.063437 34 H 6.995809 6.429989 8.227368 7.750908 8.559110 35 H 6.180100 4.658290 7.120040 5.841380 6.973957 36 H 7.649643 6.346171 8.706524 7.581245 8.675793 37 H 6.462074 5.534658 7.555417 6.775222 7.690921 38 H 6.958609 5.260818 7.820171 6.350004 7.554615 39 H 8.744963 6.944583 9.631062 8.024001 9.310145 40 H 11.155502 10.227885 12.390990 11.559727 12.575298 41 H 11.162998 9.422672 12.094958 10.502516 11.794149 42 H 9.281082 8.591572 10.435913 9.826283 10.682636 43 H 2.917279 4.303907 4.247983 5.302285 5.277674 44 H 9.943452 8.441791 10.715190 9.332877 10.435083 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388733 3.331484 0.000000 34 H 9.937597 2.564115 1.782712 0.000000 35 H 8.222548 3.061683 4.264272 4.697653 0.000000 36 H 9.960122 2.503628 4.746092 4.523805 1.777639 37 H 9.003528 2.488680 4.907941 4.832004 1.774800 38 H 8.734651 4.038609 2.564730 3.506022 3.447965 39 H 10.467101 4.296947 4.513387 4.671070 3.444023 40 H 13.940335 4.520144 6.127556 4.696904 6.459969 41 H 12.944505 5.781690 6.577700 6.218657 5.487895 42 H 11.991164 4.678803 3.637618 2.535338 6.706581 43 H 6.619903 5.167467 4.629951 5.200456 5.930458 44 H 11.464964 6.865115 4.777783 5.186223 7.124154 45 H 4.587563 6.826804 5.993596 7.001229 6.635682 46 H 4.601497 5.589841 4.455390 5.929125 3.817650 47 H 2.673790 8.951766 7.780636 9.068280 8.134856 48 H 2.673132 8.066141 6.689255 8.290364 6.069912 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799587 0.000000 39 H 3.088052 4.628128 2.393978 0.000000 40 H 4.983736 6.205695 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728976 2.502537 4.297242 42 H 6.207353 6.992184 4.582393 5.347784 4.209572 43 H 6.843344 5.656725 6.599106 8.271673 9.361425 44 H 7.147120 8.296639 3.769570 4.603993 6.602429 45 H 7.949998 6.661719 7.479983 9.249005 11.194648 46 H 5.529068 4.944622 4.338226 5.922145 9.465313 47 H 9.687197 8.461133 8.854980 10.690889 13.299187 48 H 7.836184 7.198855 6.441484 8.002400 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.430330 7.506898 0.000000 44 H 5.508102 4.168238 9.338732 0.000000 45 H 11.601067 9.305367 2.268899 10.390964 0.000000 46 H 8.400469 8.012707 4.772816 7.647653 4.294946 47 H 13.148236 11.264320 4.704697 11.663062 2.461866 48 H 10.447012 10.245241 6.322064 9.321064 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867243750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3168 629. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000588 -0.000003168 -0.000001955 2 9 0.000000393 -0.000002435 -0.000000318 3 9 -0.000000196 0.000001264 0.000000233 4 8 -0.000000248 0.000001427 0.000000631 5 7 0.000000047 -0.000001117 0.000002987 6 7 0.000000199 -0.000000246 -0.000001458 7 7 -0.000000254 0.000000221 0.000003871 8 7 -0.000000153 -0.000001253 0.000005064 9 7 -0.000000374 0.000002736 -0.000000611 10 6 -0.000000024 0.000000003 0.000000189 11 6 0.000000158 -0.000000430 -0.000001621 12 6 0.000000114 -0.000001387 0.000001401 13 6 -0.000000064 0.000000363 0.000000124 14 6 0.000000021 0.000000998 -0.000002801 15 6 0.000000259 -0.000001070 -0.000001575 16 6 0.000000109 -0.000000887 -0.000000045 17 6 -0.000000325 0.000001930 0.000000478 18 6 0.000000211 -0.000001129 -0.000001581 19 6 0.000000129 -0.000000626 -0.000000042 20 6 -0.000000411 0.000002248 0.000000499 21 6 0.000000069 -0.000002050 0.000003690 22 6 0.000000560 -0.000002727 -0.000001779 23 6 -0.000000167 0.000000980 0.000000176 24 6 0.000000119 -0.000000310 -0.000001346 25 6 -0.000000338 0.000000114 0.000005122 26 6 0.000000313 -0.000001085 -0.000001695 27 6 -0.000000137 0.000001314 -0.000000858 28 6 0.000000128 -0.000000328 -0.000001513 29 6 -0.000000240 0.000002075 -0.000000579 30 6 -0.000000087 0.000001292 -0.000001013 31 6 -0.000000416 0.000002089 -0.000000667 32 1 0.000000353 -0.000001424 -0.000001999 33 1 0.000000128 -0.000001439 0.000001563 34 1 0.000000352 -0.000002589 0.000000943 35 1 -0.000000160 0.000002015 -0.000002400 36 1 -0.000000053 0.000001487 -0.000002788 37 1 0.000000146 0.000000671 -0.000004046 38 1 -0.000000368 0.000001543 0.000001821 39 1 -0.000000485 0.000002919 0.000000676 40 1 0.000000266 -0.000001618 -0.000000264 41 1 -0.000000584 0.000003481 0.000000701 42 1 0.000000281 -0.000003132 0.000003241 43 1 0.000000697 -0.000003725 -0.000001873 44 1 -0.000000538 0.000001040 0.000006048 45 1 0.000000506 -0.000002356 -0.000002110 46 1 -0.000000259 0.000001937 -0.000000564 47 1 0.000000254 -0.000000967 -0.000001751 48 1 -0.000000518 0.000003349 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000042 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 75 153 DE= -3.55D-11 DEPred=-6.98D-12 R= 5.08D+00 Trust test= 5.08D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00203 0.00299 0.00410 0.00541 0.00623 Eigenvalues --- 0.00698 0.00958 0.01345 0.01520 0.01540 Eigenvalues --- 0.01643 0.01844 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02288 0.02321 0.02501 Eigenvalues --- 0.02529 0.02766 0.02811 0.03088 0.04130 Eigenvalues --- 0.04910 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05871 0.06949 0.07138 0.07329 Eigenvalues --- 0.07876 0.08507 0.08773 0.09276 0.12397 Eigenvalues --- 0.14625 0.14906 0.15465 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16098 0.16356 0.17287 Eigenvalues --- 0.17680 0.19585 0.20824 0.21202 0.22044 Eigenvalues --- 0.22507 0.22753 0.23312 0.23936 0.24123 Eigenvalues --- 0.24307 0.24608 0.24929 0.24986 0.25243 Eigenvalues --- 0.25329 0.25872 0.25995 0.27164 0.28025 Eigenvalues --- 0.28483 0.29222 0.29769 0.31172 0.31752 Eigenvalues --- 0.32710 0.33951 0.34192 0.34307 0.34573 Eigenvalues --- 0.34580 0.34686 0.34803 0.35191 0.35318 Eigenvalues --- 0.35473 0.35538 0.35554 0.35596 0.35663 Eigenvalues --- 0.35723 0.35774 0.36005 0.36111 0.36545 Eigenvalues --- 0.37052 0.40526 0.41101 0.42374 0.42627 Eigenvalues --- 0.43114 0.43553 0.44559 0.45945 0.46411 Eigenvalues --- 0.46846 0.47104 0.47368 0.47577 0.47680 Eigenvalues --- 0.48106 0.49882 0.50113 0.50421 0.52677 Eigenvalues --- 0.52926 0.53312 0.55078 0.56578 0.60865 Eigenvalues --- 0.63998 0.67359 1.30343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.61347415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03382255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 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2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 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0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.881324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554367 2.612624 2 9 0 -3.554116 -0.918790 1.742591 3 9 0 -6.940528 -0.985281 -1.485694 4 8 0 -0.784108 0.303346 -1.225297 5 7 0 -2.199496 2.004264 0.782284 6 7 0 1.568157 -1.038735 0.239116 7 7 0 -1.991303 2.741582 -0.328020 8 7 0 -3.824406 3.467257 0.764452 9 7 0 8.693711 0.786722 -1.728535 10 6 0 -1.506140 -0.181071 -0.119006 11 6 0 -0.868124 -1.540048 0.288634 12 6 0 -1.384181 0.833179 1.043684 13 6 0 -2.976521 -0.397991 -0.489641 14 6 0 -0.782410 -2.491847 -0.907157 15 6 0 0.497508 -1.352337 0.898680 16 6 0 -3.934371 -0.761384 0.455035 17 6 0 -3.421642 -0.240876 -1.802850 18 6 0 2.667406 -0.934157 1.067757 19 6 0 -5.270289 -0.964706 0.156658 20 6 0 -4.753923 -0.436070 -2.156044 21 6 0 -3.301417 2.439489 1.411892 22 6 0 2.413738 -1.175995 2.390433 23 6 0 -5.653367 -0.794675 -1.165202 24 6 0 3.972006 -0.574265 0.481004 25 6 0 -2.989427 3.607826 -0.293967 26 6 0 5.156441 -0.667215 1.223929 27 6 0 4.031461 -0.129903 -0.846071 28 6 0 6.373271 -0.316034 0.661475 29 6 0 5.243973 0.222275 -1.419669 30 6 0 6.418312 0.131000 -0.664613 31 6 0 7.678730 0.494230 -1.254038 32 1 0 -1.521185 -1.971805 1.054346 33 1 0 -0.339228 1.142138 1.125856 34 1 0 -1.713644 0.407229 1.991277 35 1 0 -0.121849 -2.072976 -1.666964 36 1 0 -1.771662 -2.649974 -1.342631 37 1 0 -0.383950 -3.456924 -0.587192 38 1 0 -1.023635 1.239261 -1.343959 39 1 0 -2.696346 0.033180 -2.559907 40 1 0 -5.980227 -1.242380 0.925452 41 1 0 -5.096608 -0.315100 -3.176457 42 1 0 -3.669003 1.986762 2.322314 43 1 0 3.092686 -1.145322 3.229626 44 1 0 -3.111411 4.364576 -1.055451 45 1 0 5.134135 -1.027946 2.246496 46 1 0 3.114021 -0.062615 -1.418724 47 1 0 7.287998 -0.391112 1.238482 48 1 0 5.287326 0.568402 -2.446228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442010 0.000000 3 F 8.737555 4.679105 0.000000 4 O 4.533245 4.239684 6.295226 0.000000 5 N 4.974379 3.361759 6.046361 2.987779 0.000000 6 N 2.561299 5.339710 8.681909 3.078772 4.873405 7 N 5.886090 4.486439 6.302741 2.864860 1.348984 8 N 7.043123 4.501912 5.882046 4.817971 2.186550 9 N 9.345894 12.843939 15.736213 9.503471 11.244936 10 C 3.802837 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350598 2.386869 3.818165 12 C 3.569182 2.875149 6.370050 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827081 14 C 3.953744 4.144638 6.366071 2.813239 5.007729 15 C 1.744948 4.161227 7.819485 2.982466 4.307452 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218360 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258033 9.941585 4.324633 5.692323 19 C 6.533486 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595008 21 C 5.817997 3.383970 5.776520 4.225484 1.341662 22 C 1.715563 6.008422 10.127340 5.048581 5.829418 23 C 7.477921 3.588525 1.340086 4.991888 4.853450 24 C 3.981457 7.638902 11.095956 5.128575 6.695298 25 C 7.008496 4.995667 6.174791 4.080490 2.086557 26 C 4.699586 8.729611 12.400802 6.498524 7.838473 27 C 4.972455 8.053850 11.023852 4.849868 6.784617 28 C 6.074763 10.004256 13.502424 7.427759 8.882044 29 C 6.290039 9.418508 12.244370 6.031759 7.964252 30 C 6.756564 10.312421 13.430520 7.226266 8.936959 31 C 8.190395 11.711245 14.695759 8.465039 10.198341 32 H 2.790087 2.390676 6.065831 3.303992 4.042677 33 H 3.267946 3.868241 7.411023 2.535628 2.078918 34 H 3.213923 2.281997 6.430298 3.349803 2.061125 35 H 4.399216 4.973697 6.907266 2.506105 5.190310 36 H 4.819711 3.961406 5.432204 3.116268 5.134222 37 H 3.893108 4.681877 7.064350 3.834962 5.915762 38 H 5.159777 4.537324 6.322839 0.973340 2.547310 39 H 6.417851 4.489265 4.494917 2.347515 3.911812 40 H 6.950566 2.580395 2.608045 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426264 42 H 5.674309 2.965048 5.834110 4.872582 2.128720 43 H 2.451872 6.814879 11.087166 6.080667 6.626958 44 H 7.964900 5.994913 6.593043 4.683886 3.127289 45 H 4.425597 8.703536 12.638376 6.989369 8.069718 46 H 4.903156 7.429064 10.097017 3.920045 6.111455 47 H 6.776310 10.866646 14.499141 8.468256 9.795839 48 H 7.116035 9.895911 12.363533 6.198648 8.278737 6 7 8 9 10 6 N 0.000000 7 N 5.223236 0.000000 8 N 7.046962 2.253966 0.000000 9 N 7.614294 10.952281 13.042373 0.000000 10 C 3.211720 2.970013 4.411933 10.371316 0.000000 11 C 2.487817 4.469245 5.834304 10.045473 1.555652 12 C 3.587157 2.427380 3.601532 10.452334 1.547717 13 C 4.647121 3.294494 4.151120 11.795453 1.531810 14 C 2.991763 5.402370 6.896298 10.060843 2.546498 15 C 1.296017 4.945619 6.474986 8.868798 2.534197 16 C 5.513743 4.081601 4.241372 12.908644 2.561756 17 C 5.450166 3.621609 4.528080 12.159082 2.551089 18 C 1.380554 6.096132 7.849080 6.862728 4.403866 19 C 6.839344 4.972247 4.701307 14.199111 3.854723 20 C 6.787392 4.590339 4.962787 13.509880 3.842218 21 C 6.098049 2.198852 1.322498 12.509078 3.526188 22 C 2.315601 6.491671 7.944686 7.762489 4.759475 23 C 7.360848 5.159137 5.023219 14.444958 4.320940 24 C 2.460230 6.870984 8.786255 5.387843 5.524917 25 C 6.530412 1.322040 1.355434 12.104228 4.072652 26 C 3.739474 8.069615 9.897504 4.831486 6.813942 27 C 2.841034 6.692345 8.789083 4.832755 5.585362 28 C 4.877479 8.960704 10.877338 3.508941 7.919121 29 C 4.225321 7.738722 9.876020 3.509230 6.886105 30 C 5.070406 8.811927 10.866743 2.596025 7.949341 31 C 6.474457 9.970840 12.051362 1.157967 9.279342 32 H 3.328551 4.934366 5.913734 10.940659 2.140959 33 H 3.029956 2.720539 4.205146 9.479866 2.159224 34 H 3.991377 3.302339 3.914612 11.058665 2.200557 35 H 2.749348 5.335504 7.093299 9.267997 2.809224 36 H 4.031427 5.490588 6.787788 11.021971 2.768256 37 H 3.215765 6.408763 7.849074 10.085392 3.494241 38 H 3.796417 2.055598 4.153755 9.735477 1.936663 39 H 5.212439 3.579644 4.910883 11.445191 2.724058 40 H 7.582258 5.775350 5.182101 15.049431 4.715371 41 H 7.523888 5.205749 5.608520 13.909831 4.717778 42 H 6.396967 3.226252 2.154750 13.064692 3.916315 43 H 3.358377 7.322009 8.671743 7.725778 5.769950 44 H 7.264299 2.101882 2.150719 12.353744 4.910880 45 H 4.092174 8.462231 10.132066 5.635999 7.099722 46 H 2.467983 5.926001 8.085049 5.652460 4.800957 47 H 5.842493 9.918322 11.772732 3.488053 8.900773 48 H 4.860677 7.885934 10.086401 3.488009 7.220032 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887605 3.860970 2.489522 0.000000 16 C 3.167946 3.064737 1.393537 3.845117 4.493061 17 C 3.547197 3.661639 1.395470 3.582553 4.888082 18 C 3.670709 4.420341 5.879360 4.269416 2.216285 19 C 4.441564 4.372761 2.449539 4.858489 5.828236 20 C 4.721721 4.817096 2.436700 4.643151 6.143974 21 C 4.797847 2.528162 3.431133 6.003454 5.391954 22 C 3.914168 4.502744 6.160763 4.777126 2.434822 23 C 5.056458 5.074942 2.789130 5.164610 6.511824 24 C 4.939292 5.566530 7.018209 5.311176 3.584967 25 C 5.598210 3.473441 4.010614 6.515591 6.179348 26 C 6.158896 6.712929 8.315881 6.568163 4.720258 27 C 5.223217 5.816174 7.022159 5.362450 4.126418 28 C 7.353572 7.851422 9.420742 7.641894 5.971162 29 C 6.586487 7.097446 8.296156 6.629210 5.512085 30 C 7.536129 8.018119 9.411341 7.667370 6.300801 31 C 8.920025 9.355789 10.719829 8.979303 7.721007 32 H 1.095088 2.808348 2.641740 2.159567 2.117332 33 H 2.859159 1.092764 3.455016 4.187529 2.640859 34 H 2.721357 1.089914 2.897963 4.203898 3.029692 35 H 2.159931 4.169752 3.512950 1.090458 2.735955 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010987 1.092027 2.722879 38 H 3.227088 2.448620 2.687789 3.764326 3.749625 39 H 3.732509 3.917607 2.133169 3.573582 4.907360 40 H 5.160208 5.044360 3.426038 5.651276 6.478724 41 H 5.602449 5.736746 3.423540 5.338563 6.998338 42 H 4.941575 2.861129 3.751489 6.230557 5.525951 43 H 4.949067 5.360518 7.157285 5.826017 3.494441 44 H 6.457824 4.456508 4.797956 7.242705 7.037473 45 H 6.334239 6.884692 8.582892 6.862510 4.839437 46 H 4.577702 5.205739 6.170119 4.620069 3.725571 47 H 8.291235 8.760338 10.408976 8.610943 6.866598 48 H 7.057946 7.533831 8.547123 6.969617 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632401 6.767387 0.000000 19 C 1.383851 2.789462 7.989871 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400265 4.187287 6.864894 4.128028 4.807159 22 C 6.649523 7.246360 1.368322 8.004915 8.520170 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908634 7.745526 1.475054 9.256223 9.116741 25 C 4.532541 4.156446 7.381305 5.129663 4.788932 26 C 9.123757 9.106408 2.508176 10.485432 10.473441 27 C 8.096056 7.515084 2.483991 9.392812 8.887786 28 C 10.319324 10.100439 3.778965 11.672536 11.478992 29 C 9.419348 8.686439 3.763419 10.697824 10.046571 30 C 10.451221 9.912547 4.266728 11.768537 11.285600 31 C 11.805153 11.138216 5.704770 13.107084 12.499998 32 H 2.765458 3.843361 4.315227 3.984454 4.807877 33 H 4.122918 4.471166 3.654343 5.449174 5.722861 34 H 2.942334 4.211021 4.673949 4.230574 5.211020 35 H 4.556147 3.776731 4.068851 5.573176 4.937081 36 H 3.387578 2.956010 5.334728 4.162738 3.802222 37 H 4.577954 4.587850 4.291151 5.535411 5.539271 38 H 3.963754 2.855139 4.915679 5.014319 4.169084 39 H 3.354686 1.083650 6.547176 3.873072 2.148703 40 H 2.153642 3.872079 8.654294 1.082662 3.413147 41 H 3.838971 2.167445 8.869977 3.400267 1.083194 42 H 3.333086 4.694735 7.089130 3.995666 5.206040 43 H 7.564741 8.281323 2.213398 8.911516 9.543467 44 H 5.406876 4.676007 8.122765 5.876327 5.191855 45 H 9.247605 9.498316 2.735503 10.612420 10.840036 46 H 7.326601 6.549368 2.672384 8.578593 7.911236 47 H 11.255774 11.134121 4.655525 12.617841 12.511302 48 H 9.758348 8.770119 4.633547 10.981287 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757404 8.824178 0.000000 24 C 7.927923 2.536966 9.767619 0.000000 25 C 2.091005 7.699684 5.218969 8.157942 0.000000 26 C 9.012342 3.023576 11.071411 1.401236 9.323902 27 C 8.091432 3.766470 9.712860 1.400757 7.972973 28 C 10.087399 4.405307 12.173982 2.421843 10.196551 29 C 9.271325 4.947956 10.947646 2.421763 8.973184 30 C 10.203633 5.203668 12.117462 2.791818 10.036496 31 C 11.465376 6.617550 13.394550 4.229877 11.154631 32 H 4.770385 4.231083 4.836006 5.697104 5.925028 33 H 3.246460 3.814671 6.102480 4.684935 3.888325 34 H 2.643255 4.438604 5.189350 5.964132 4.134464 35 H 6.320708 4.867878 5.699430 4.859995 6.509964 36 H 5.985832 5.798789 4.305955 6.373691 6.460860 37 H 6.875729 4.679310 5.931983 5.331521 7.535595 38 H 3.771413 5.620915 5.059966 5.619235 3.252218 39 H 4.683121 7.216712 3.372613 7.354118 4.242461 40 H 4.579171 8.521105 2.162894 9.984531 5.827209 41 H 5.644770 9.388115 2.141289 9.781818 5.304556 42 H 1.081180 6.856195 4.882300 8.266457 3.151920 43 H 7.552456 1.079887 9.794433 2.941808 8.485295 44 H 3.135258 8.549814 5.752517 8.770841 1.080467 45 H 9.158505 2.728222 11.316549 2.161789 9.692089 46 H 7.445183 4.029849 8.801549 2.146367 7.210360 47 H 10.962576 5.069659 13.168882 3.406335 11.133973 48 H 9.599613 5.890138 11.099449 3.406530 9.076065 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151103 8.075788 7.530080 8.391199 33 H 5.786688 4.960797 6.884733 6.204674 7.063465 34 H 6.995807 6.430030 8.227373 7.750948 8.559133 35 H 6.180111 4.658260 7.120046 5.841351 6.973946 36 H 7.649652 6.346146 8.706529 7.581219 8.675783 37 H 6.462087 5.534613 7.555421 6.775178 7.690901 38 H 6.958595 5.260846 7.820161 6.350032 7.554624 39 H 8.744955 6.944581 9.631054 8.023999 9.310140 40 H 11.155505 10.227893 12.390993 11.559735 12.575304 41 H 11.162993 9.422666 12.094951 10.502509 11.794141 42 H 9.281084 8.591628 10.435924 9.826342 10.682674 43 H 2.917275 4.303914 4.247982 5.302292 5.277678 44 H 9.943434 8.441848 10.715182 9.332939 10.435112 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388763 3.331482 0.000000 34 H 9.937622 2.564113 1.782712 0.000000 35 H 8.222536 3.061683 4.264276 4.697654 0.000000 36 H 9.960109 2.503628 4.746094 4.523803 1.777639 37 H 9.003506 2.488681 4.907943 4.832004 1.774800 38 H 8.734662 4.038609 2.564729 3.506022 3.447965 39 H 10.467094 4.296952 4.513385 4.671070 3.444020 40 H 13.940341 4.520147 6.127557 4.696906 6.459961 41 H 12.944496 5.781697 6.577698 6.218657 5.487889 42 H 11.991205 4.678794 3.637623 2.535339 6.706572 43 H 6.619907 5.167468 4.629942 5.200455 5.930461 44 H 11.464998 6.865114 4.777783 5.186223 7.124150 45 H 4.587562 6.826813 5.993563 7.001210 6.635708 46 H 4.601496 5.589831 4.455474 5.929182 3.817595 47 H 2.673790 8.951771 7.780624 9.068274 8.134870 48 H 2.673132 8.066133 6.689325 8.290417 6.069869 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960517 4.799588 0.000000 39 H 3.088060 4.628132 2.393976 0.000000 40 H 4.983727 6.205692 5.989705 4.955669 0.000000 41 H 4.457558 6.227720 4.728974 2.502537 4.297242 42 H 6.207338 6.992175 4.582389 5.347769 4.209553 43 H 6.843347 5.656730 6.599093 8.271666 9.361432 44 H 7.147120 8.296637 3.769568 4.603984 6.602427 45 H 7.950021 6.661755 7.479956 9.248996 11.194650 46 H 5.529025 4.944550 4.338280 5.922148 9.465324 47 H 9.687210 8.461150 8.854962 10.690879 13.299189 48 H 7.836146 7.198794 6.441528 8.002399 11.899786 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.430327 7.506905 0.000000 44 H 5.508090 4.168238 9.338720 0.000000 45 H 11.601064 9.305346 2.268884 10.390919 0.000000 46 H 8.400465 8.012785 4.772825 7.647745 4.294946 47 H 13.148229 11.264317 4.704692 11.663036 2.461864 48 H 10.447004 10.245319 6.322074 9.321158 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893967 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867707706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000631 -0.000003152 -0.000001878 2 9 0.000000394 -0.000002427 -0.000000359 3 9 -0.000000232 0.000001268 0.000000222 4 8 -0.000000298 0.000001435 0.000000626 5 7 -0.000000165 -0.000001149 0.000002829 6 7 0.000000088 -0.000000182 -0.000001448 7 7 -0.000000282 0.000000224 0.000003830 8 7 -0.000000117 -0.000001201 0.000005127 9 7 -0.000000341 0.000002792 -0.000000597 10 6 0.000000031 0.000000038 0.000000182 11 6 0.000000174 -0.000000478 -0.000001567 12 6 0.000000160 -0.000001371 0.000001368 13 6 -0.000000075 0.000000329 0.000000293 14 6 0.000000001 0.000001047 -0.000002781 15 6 0.000000229 -0.000001089 -0.000001737 16 6 0.000000222 -0.000000870 -0.000000079 17 6 -0.000000377 0.000001921 0.000000419 18 6 0.000000379 -0.000001093 -0.000001471 19 6 0.000000020 -0.000000607 -0.000000131 20 6 -0.000000337 0.000002259 0.000000482 21 6 0.000000143 -0.000001981 0.000003854 22 6 0.000000549 -0.000002775 -0.000001845 23 6 -0.000000147 0.000000952 0.000000291 24 6 0.000000095 -0.000000324 -0.000001363 25 6 -0.000000249 0.000000028 0.000005059 26 6 0.000000209 -0.000001162 -0.000001700 27 6 -0.000000161 0.000001313 -0.000000735 28 6 0.000000216 -0.000000328 -0.000001553 29 6 -0.000000283 0.000002148 -0.000000627 30 6 -0.000000089 0.000001289 -0.000000926 31 6 -0.000000374 0.000002039 -0.000000729 32 1 0.000000351 -0.000001435 -0.000002028 33 1 0.000000119 -0.000001406 0.000001601 34 1 0.000000331 -0.000002599 0.000000920 35 1 -0.000000168 0.000002003 -0.000002396 36 1 -0.000000071 0.000001487 -0.000002798 37 1 0.000000150 0.000000665 -0.000004037 38 1 -0.000000326 0.000001551 0.000001827 39 1 -0.000000492 0.000002891 0.000000669 40 1 0.000000283 -0.000001604 -0.000000261 41 1 -0.000000587 0.000003469 0.000000705 42 1 0.000000272 -0.000003163 0.000003246 43 1 0.000000695 -0.000003743 -0.000001887 44 1 -0.000000541 0.000001021 0.000006041 45 1 0.000000508 -0.000002395 -0.000002144 46 1 -0.000000275 0.000001973 -0.000000558 47 1 0.000000253 -0.000001001 -0.000001774 48 1 -0.000000515 0.000003394 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001654 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 0.000000042 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 75 154 DE= 2.64D-11 DEPred=-1.88D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00177 0.00292 0.00411 0.00536 0.00621 Eigenvalues --- 0.00698 0.00958 0.01345 0.01520 0.01542 Eigenvalues --- 0.01642 0.01844 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02289 0.02320 0.02501 Eigenvalues --- 0.02530 0.02767 0.02810 0.03082 0.04131 Eigenvalues --- 0.04912 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05868 0.06948 0.07136 0.07343 Eigenvalues --- 0.07883 0.08508 0.08787 0.09280 0.12401 Eigenvalues --- 0.14662 0.14938 0.15468 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16098 0.16356 0.17290 Eigenvalues --- 0.17693 0.19638 0.20871 0.21191 0.22044 Eigenvalues --- 0.22509 0.22752 0.23314 0.23933 0.24125 Eigenvalues --- 0.24307 0.24612 0.24929 0.24986 0.25243 Eigenvalues --- 0.25329 0.25875 0.25997 0.27164 0.28027 Eigenvalues --- 0.28505 0.29230 0.29766 0.31175 0.31767 Eigenvalues --- 0.32711 0.33951 0.34195 0.34312 0.34573 Eigenvalues --- 0.34579 0.34685 0.34806 0.35217 0.35319 Eigenvalues --- 0.35473 0.35538 0.35559 0.35600 0.35663 Eigenvalues --- 0.35723 0.35775 0.36005 0.36111 0.36555 Eigenvalues --- 0.37055 0.40551 0.41236 0.42380 0.42646 Eigenvalues --- 0.43125 0.43555 0.44562 0.45946 0.46416 Eigenvalues --- 0.46846 0.47110 0.47367 0.47581 0.47679 Eigenvalues --- 0.48114 0.49877 0.50163 0.50446 0.52674 Eigenvalues --- 0.52928 0.53317 0.55079 0.56579 0.60880 Eigenvalues --- 0.64000 0.67443 1.30353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.18804684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76888344D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 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2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00001 0.00001 -1.02038 D11 1.05646 0.00000 0.00000 0.00001 0.00001 1.05647 D12 3.12622 0.00000 0.00000 0.00001 0.00001 3.12623 D13 1.96551 0.00000 0.00000 0.00002 0.00002 1.96554 D14 -2.24083 0.00000 0.00000 0.00003 0.00003 -2.24080 D15 -0.17107 0.00000 0.00000 0.00003 0.00003 -0.17104 D16 -0.02011 -0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01892 -0.00000 0.00000 -0.00001 -0.00001 -3.01894 D19 0.12949 -0.00000 0.00000 -0.00002 -0.00002 0.12948 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D30 -0.92498 0.00000 0.00000 0.00000 0.00000 -0.92498 D31 1.22746 0.00000 0.00000 0.00000 0.00000 1.22746 D32 -3.00605 0.00000 0.00000 0.00000 0.00000 -3.00605 D33 -2.99103 0.00000 0.00000 0.00000 0.00000 -2.99103 D34 -0.83859 0.00000 0.00000 0.00000 0.00000 -0.83859 D35 1.21108 0.00000 0.00000 0.00000 0.00000 1.21109 D36 1.16895 -0.00000 0.00000 0.00000 0.00000 1.16895 D37 -2.96179 -0.00000 0.00000 0.00000 0.00000 -2.96179 D38 -0.91212 0.00000 0.00000 0.00000 0.00000 -0.91212 D39 1.29118 -0.00000 0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 0.00000 0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 -0.00000 0.00000 -0.00000 -0.00000 -2.94436 D43 1.25839 0.00000 0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85262 D45 -0.83184 -0.00000 0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 -0.00000 -0.00000 -2.91229 D47 1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25989 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10201 0.00000 0.00000 0.00000 0.00000 0.10201 D50 1.18381 0.00000 0.00000 -0.00000 -0.00000 1.18381 D51 -1.95609 0.00000 0.00000 0.00000 0.00000 -1.95609 D52 -0.93496 -0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 D54 1.10697 0.00000 0.00000 0.00000 0.00000 1.10697 D55 -0.99399 0.00000 0.00000 0.00000 0.00000 -0.99399 D56 -3.08676 0.00000 0.00000 0.00000 0.00000 -3.08676 D57 -1.06129 -0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D61 1.05449 0.00000 0.00000 0.00000 0.00000 1.05449 D62 -1.03828 0.00000 0.00000 0.00000 0.00000 -1.03828 D63 1.86202 0.00000 0.00000 0.00001 0.00001 1.86203 D64 -1.28191 0.00000 0.00000 0.00001 0.00001 -1.28190 D65 -2.25749 0.00000 0.00000 0.00001 0.00001 -2.25748 D66 0.88177 0.00000 0.00000 0.00001 0.00001 0.88178 D67 -0.17289 0.00000 0.00000 0.00001 0.00001 -0.17288 D68 2.96637 0.00000 0.00000 0.00001 0.00001 2.96638 D69 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 0.00001 0.00001 -3.12637 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95583 0.00000 0.00000 0.00006 0.00006 -2.95577 D90 0.18587 0.00000 0.00000 0.00007 0.00007 0.18593 D91 0.19420 0.00000 0.00000 0.00007 0.00007 0.19427 D92 -2.94728 0.00000 0.00000 0.00007 0.00007 -2.94721 D93 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 0.00001 0.00001 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.503079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554365 2.612628 2 9 0 -3.554114 -0.918776 1.742597 3 9 0 -6.940532 -0.985300 -1.485681 4 8 0 -0.784111 0.303330 -1.225308 5 7 0 -2.199492 2.004268 0.782260 6 7 0 1.568155 -1.038733 0.239120 7 7 0 -1.991305 2.741573 -0.328054 8 7 0 -3.824382 3.467283 0.764436 9 7 0 8.693708 0.786742 -1.728523 10 6 0 -1.506141 -0.181076 -0.119011 11 6 0 -0.868126 -1.540049 0.288640 12 6 0 -1.384179 0.833185 1.043670 13 6 0 -2.976523 -0.397998 -0.489641 14 6 0 -0.782414 -2.491858 -0.907143 15 6 0 0.497506 -1.352335 0.898684 16 6 0 -3.934372 -0.761383 0.455040 17 6 0 -3.421647 -0.240897 -1.802851 18 6 0 2.667404 -0.934157 1.067760 19 6 0 -5.270290 -0.964708 0.156668 20 6 0 -4.753928 -0.436095 -2.156040 21 6 0 -3.301398 2.439516 1.411880 22 6 0 2.413738 -1.175995 2.390436 23 6 0 -5.653370 -0.794690 -1.165193 24 6 0 3.972004 -0.574263 0.481007 25 6 0 -2.989417 3.607829 -0.293997 26 6 0 5.156448 -0.667288 1.223908 27 6 0 4.031449 -0.129822 -0.846042 28 6 0 6.373278 -0.316101 0.661457 29 6 0 5.243960 0.222362 -1.419637 30 6 0 6.418309 0.131012 -0.664605 31 6 0 7.678727 0.494246 -1.254028 32 1 0 -1.521187 -1.971799 1.054356 33 1 0 -0.339226 1.142142 1.125839 34 1 0 -1.713643 0.407242 1.991266 35 1 0 -0.121852 -2.072995 -1.666953 36 1 0 -1.771666 -2.649988 -1.342615 37 1 0 -0.383955 -3.456934 -0.587170 38 1 0 -1.023638 1.239245 -1.343978 39 1 0 -2.696351 0.033151 -2.559912 40 1 0 -5.980226 -1.242374 0.925466 41 1 0 -5.096615 -0.315137 -3.176454 42 1 0 -3.668977 1.986802 2.322312 43 1 0 3.092688 -1.145318 3.229628 44 1 0 -3.111403 4.364573 -1.055487 45 1 0 5.134148 -1.028085 2.246453 46 1 0 3.114001 -0.062478 -1.418676 47 1 0 7.288012 -0.391239 1.238444 48 1 0 5.287306 0.568551 -2.446176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533253 4.239684 6.295226 0.000000 5 N 4.974389 3.361761 6.046365 2.987779 0.000000 6 N 2.561299 5.339707 8.681909 3.078772 4.873399 7 N 5.886101 4.486437 6.302740 2.864857 1.348984 8 N 7.043130 4.501928 5.882084 4.817980 2.186549 9 N 9.345892 12.843933 15.736218 9.503471 11.244919 10 C 3.802843 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350596 2.386869 3.818165 12 C 3.569192 2.875149 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953740 4.144639 6.366069 2.813239 5.007729 15 C 1.744949 4.161225 7.819484 2.982468 4.307452 16 C 5.222685 1.351728 3.585183 3.725765 3.281113 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258030 9.941585 4.324638 5.692322 19 C 6.533484 2.337207 2.342529 4.862466 4.316942 20 C 7.371678 4.107542 2.352072 4.143967 4.595011 21 C 5.818004 3.383986 5.776549 4.225492 1.341662 22 C 1.715563 6.008421 10.127339 5.048588 5.829425 23 C 7.477920 3.588525 1.340086 4.991888 4.853454 24 C 3.981457 7.638898 11.095957 5.128578 6.695293 25 C 7.008506 4.995673 6.174808 4.080494 2.086557 26 C 4.699586 8.729616 12.400804 6.498539 7.838503 27 C 4.972452 8.053835 11.023853 4.849854 6.784566 28 C 6.074763 10.004259 13.502427 7.427772 8.882066 29 C 6.290036 9.418495 12.244372 6.031746 7.964203 30 C 6.756562 10.312415 13.430523 7.226267 8.936946 31 C 8.190393 11.711239 14.695763 8.465040 10.198326 32 H 2.790085 2.390675 6.065827 3.303992 4.042678 33 H 3.267957 3.868240 7.411025 2.535630 2.078918 34 H 3.213933 2.281994 6.430296 3.349802 2.061125 35 H 4.399214 4.973699 6.907266 2.506105 5.190310 36 H 4.819708 3.961408 5.432203 3.116266 5.134222 37 H 3.893101 4.681877 7.064347 3.834962 5.915762 38 H 5.159786 4.537324 6.322840 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911814 40 H 6.950563 2.580395 2.608046 5.832207 4.985494 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965071 5.834147 4.872590 2.128720 43 H 2.451873 6.814878 11.087165 6.080675 6.626965 44 H 7.964911 5.994918 6.593059 4.683889 3.127289 45 H 4.425598 8.703547 12.638376 6.989391 8.069778 46 H 4.903153 7.429042 10.097016 3.920011 6.111364 47 H 6.776311 10.866654 14.499145 8.468274 9.795881 48 H 7.116032 9.895891 12.363535 6.198626 8.278661 6 7 8 9 10 6 N 0.000000 7 N 5.223232 0.000000 8 N 7.046956 2.253966 0.000000 9 N 7.614295 10.952268 13.042344 0.000000 10 C 3.211718 2.970010 4.411943 10.371313 0.000000 11 C 2.487817 4.469243 5.834313 10.045475 1.555652 12 C 3.587151 2.427380 3.601532 10.452321 1.547716 13 C 4.647120 3.294491 4.151141 11.795454 1.531810 14 C 2.991766 5.402367 6.896312 10.060853 2.546497 15 C 1.296017 4.945619 6.474987 8.868799 2.534197 16 C 5.513741 4.081598 4.241395 12.908642 2.561756 17 C 5.450166 3.621606 4.528107 12.159087 2.551089 18 C 1.380554 6.096134 7.849074 6.862727 4.403867 19 C 6.839342 4.972245 4.701337 14.199111 3.854723 20 C 6.787392 4.590337 4.962822 13.509886 3.842218 21 C 6.098042 2.198853 1.322498 12.509051 3.526198 22 C 2.315602 6.491681 7.944687 7.762486 4.759479 23 C 7.360847 5.159136 5.023254 14.444962 4.320940 24 C 2.460231 6.870982 8.786243 5.387842 5.524916 25 C 6.530407 1.322039 1.355434 12.104206 4.072656 26 C 3.739469 8.069652 9.897530 4.831486 6.813952 27 C 2.841041 6.692292 8.789021 4.832755 5.585347 28 C 4.877476 8.960733 10.877356 3.508941 7.919129 29 C 4.225326 7.738672 9.875957 3.509230 6.886092 30 C 5.070406 8.811918 10.866719 2.596025 7.949339 31 C 6.474458 9.970828 12.051335 1.157967 9.279339 32 H 3.328552 4.934364 5.913745 10.940660 2.140959 33 H 3.029948 2.720542 4.205141 9.479852 2.159224 34 H 3.991373 3.302339 3.914611 11.058653 2.200556 35 H 2.749352 5.335501 7.093311 9.268009 2.809224 36 H 4.031431 5.490583 6.787806 11.021982 2.768255 37 H 3.215771 6.408760 7.849086 10.085407 3.494241 38 H 3.796416 2.055595 4.153762 9.735474 1.936663 39 H 5.212440 3.579642 4.910907 11.445198 2.724058 40 H 7.582255 5.775348 5.182129 15.049429 4.715371 41 H 7.523888 5.205748 5.608556 13.909840 4.717778 42 H 6.396960 3.226252 2.154750 13.064662 3.916326 43 H 3.358377 7.322021 8.671742 7.725771 5.769954 44 H 7.264295 2.101882 2.150719 12.353724 4.910883 45 H 4.092164 8.462298 10.132126 5.636000 7.099739 46 H 2.467996 5.925901 8.084946 5.652460 4.800928 47 H 5.842488 9.918374 11.772773 3.488053 8.900786 48 H 4.860685 7.885850 10.086304 3.488009 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887604 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845118 4.493060 17 C 3.547196 3.661640 1.395470 3.582551 4.888082 18 C 3.670709 4.420340 5.879360 4.269417 2.216284 19 C 4.441563 4.372762 2.449539 4.858489 5.828235 20 C 4.721719 4.817097 2.436700 4.643149 6.143973 21 C 4.797856 2.528162 3.431153 6.003466 5.391955 22 C 3.914168 4.502750 6.160765 4.777124 2.434823 23 C 5.056456 5.074942 2.789130 5.164609 6.511823 24 C 4.939292 5.566525 7.018209 5.311180 3.584967 25 C 5.598214 3.473441 4.010623 6.515597 6.179349 26 C 6.158891 6.712951 8.315888 6.568145 4.720254 27 C 5.223225 5.816134 7.022151 5.362483 4.126421 28 C 7.353568 7.851438 9.420748 7.641881 5.971159 29 C 6.586494 7.097410 8.296149 6.629240 5.512088 30 C 7.536130 8.018109 9.411341 7.667378 6.300801 31 C 8.920026 9.355777 10.719829 8.979312 7.721007 32 H 1.095088 2.808348 2.641738 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897961 4.203897 3.029691 35 H 2.159931 4.169752 3.512951 1.090458 2.735955 36 H 2.170102 4.239928 2.692713 1.092365 3.443323 37 H 2.162385 4.697361 4.010986 1.092027 2.722879 38 H 3.227089 2.448620 2.687790 3.764325 3.749627 39 H 3.732508 3.917608 2.133169 3.573580 4.907361 40 H 5.160206 5.044359 3.426037 5.651276 6.478721 41 H 5.602447 5.736747 3.423540 5.338560 6.998337 42 H 4.941586 2.861129 3.751512 6.230572 5.525951 43 H 4.949067 5.360524 7.157287 5.826016 3.494441 44 H 6.457827 4.456508 4.797964 7.242710 7.037474 45 H 6.334227 6.884737 8.582902 6.862471 4.839428 46 H 4.577716 5.205669 6.170102 4.620131 3.725579 47 H 8.291229 8.760368 10.408986 8.610919 6.866594 48 H 7.057956 7.533775 8.547111 6.969664 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383852 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400287 4.187310 6.864888 4.128054 4.807186 22 C 6.649523 7.246363 1.368321 8.004914 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908632 7.745529 1.475054 9.256222 9.116743 25 C 4.532550 4.156460 7.381304 5.129676 4.788949 26 C 9.123761 9.106415 2.508175 10.485434 10.473445 27 C 8.096047 7.515082 2.483990 9.392806 8.887786 28 C 10.319327 10.100446 3.778964 11.672539 11.478998 29 C 9.419339 8.686438 3.763419 10.697819 10.046573 30 C 10.451219 9.912551 4.266727 11.768536 11.285605 31 C 11.805150 11.138220 5.704769 13.107084 12.500003 32 H 2.765456 3.843358 4.315227 3.984451 4.807873 33 H 4.122918 4.471168 3.654341 5.449174 5.722863 34 H 2.942331 4.211020 4.673948 4.230572 5.211018 35 H 4.556148 3.776731 4.068853 5.573177 4.937081 36 H 3.387579 2.956006 5.334729 4.162738 3.802219 37 H 4.577953 4.587848 4.291153 5.535409 5.539268 38 H 3.963754 2.855141 4.915684 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400266 1.083194 42 H 3.333115 4.694761 7.089121 3.995701 5.206072 43 H 7.564741 8.281327 2.213397 8.911515 9.543469 44 H 5.406884 4.676019 8.122766 5.876338 5.191871 45 H 9.247613 9.498324 2.735501 10.612425 10.840039 46 H 7.326585 6.549360 2.672384 8.578582 7.911233 47 H 11.255782 11.134131 4.655525 12.617847 12.511309 48 H 9.758335 8.770116 4.633547 10.981280 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757433 8.824178 0.000000 24 C 7.927910 2.536965 9.767620 0.000000 25 C 2.091005 7.699690 5.218985 8.157935 0.000000 26 C 9.012365 3.023579 11.071414 1.401236 9.323936 27 C 8.091375 3.766464 9.712858 1.400757 7.972913 28 C 10.087413 4.405308 12.173986 2.421843 10.196576 29 C 9.271268 4.947951 10.947646 2.421763 8.973124 30 C 10.203611 5.203665 12.117465 2.791818 10.036479 31 C 11.465351 6.617547 13.394553 4.229876 11.154612 32 H 4.770395 4.231081 4.836002 5.697104 5.925032 33 H 3.246454 3.814678 6.102481 4.684929 3.888324 34 H 2.643254 4.438609 5.189347 5.964127 4.134463 35 H 6.320718 4.867878 5.699431 4.860000 6.509970 36 H 5.985848 5.798787 4.305953 6.373695 6.460867 37 H 6.875739 4.679306 5.931980 5.331526 7.535600 38 H 3.771418 5.620924 5.059968 5.619237 3.252221 39 H 4.683141 7.216716 3.372613 7.354122 4.242475 40 H 4.579196 8.521102 2.162894 9.984528 5.827221 41 H 5.644797 9.388117 2.141289 9.781821 5.304575 42 H 1.081180 6.856191 4.882336 8.266441 3.151920 43 H 7.552454 1.079888 9.794433 2.941805 8.485301 44 H 3.135258 8.549822 5.752532 8.770836 1.080467 45 H 9.158559 2.728231 11.316552 2.161789 9.692157 46 H 7.445090 4.029841 8.801545 2.146367 7.210255 47 H 10.962612 5.069662 13.168888 3.406335 11.134023 48 H 9.599528 5.890131 11.099447 3.406529 9.075970 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151110 8.075784 7.530087 8.391200 33 H 5.786716 4.960746 6.884753 6.204628 7.063452 34 H 6.995828 6.429994 8.227387 7.750915 8.559124 35 H 6.180093 4.658297 7.120034 5.841385 6.973956 36 H 7.649635 6.346177 8.706517 7.581249 8.675791 37 H 6.462058 5.534661 7.555401 6.775223 7.690913 38 H 6.958619 5.260816 7.820181 6.350005 7.554622 39 H 8.744963 6.944581 9.631063 8.024000 9.310145 40 H 11.155506 10.227886 12.390994 11.559728 12.575301 41 H 11.162997 9.422670 12.094957 10.502514 11.794148 42 H 9.281100 8.591573 10.435932 9.826286 10.682648 43 H 2.917282 4.303903 4.247985 5.302281 5.277672 44 H 9.943471 8.441787 10.715212 9.332878 10.435096 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388749 3.331482 0.000000 34 H 9.937611 2.564113 1.782712 0.000000 35 H 8.222546 3.061683 4.264276 4.697653 0.000000 36 H 9.960119 2.503628 4.746093 4.523802 1.777639 37 H 9.003519 2.488680 4.907942 4.832003 1.774800 38 H 8.734659 4.038609 2.564732 3.506022 3.447965 39 H 10.467101 4.296949 4.513387 4.671069 3.444020 40 H 13.940339 4.520144 6.127557 4.696903 6.459962 41 H 12.944504 5.781693 6.577700 6.218655 5.487889 42 H 11.991177 4.678807 3.637615 2.535337 6.706585 43 H 6.619901 5.167467 4.629949 5.200461 5.930460 44 H 11.464979 6.865117 4.777783 5.186223 7.124155 45 H 4.587563 6.826799 5.993620 7.001252 6.635671 46 H 4.601496 5.589845 4.455384 5.929122 3.817666 47 H 2.673790 8.951763 7.780661 9.068302 8.134846 48 H 2.673132 8.066144 6.689257 8.290367 6.069921 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088056 4.628129 2.393977 0.000000 40 H 4.983728 6.205690 5.989706 4.955669 0.000000 41 H 4.457553 6.227716 4.728976 2.502537 4.297242 42 H 6.207359 6.992190 4.582395 5.347791 4.209588 43 H 6.843345 5.656726 6.599102 8.271671 9.361429 44 H 7.147125 8.296641 3.769571 4.603996 6.602437 45 H 7.949984 6.661695 7.479994 9.249005 11.194653 46 H 5.529081 4.944637 4.338216 5.922142 9.465312 47 H 9.687186 8.461113 8.854993 10.690890 13.299193 48 H 7.836193 7.198863 6.441481 8.002398 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.430329 7.506898 0.000000 44 H 5.508108 4.168238 9.338728 0.000000 45 H 11.601066 9.305392 2.268907 10.390990 0.000000 46 H 8.400467 8.012698 4.772811 7.647636 4.294946 47 H 13.148236 11.264345 4.704699 11.663091 2.461866 48 H 10.447010 10.245239 6.322060 9.321057 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9861572770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000610 -0.000003179 -0.000002019 2 9 0.000000419 -0.000002403 -0.000000308 3 9 -0.000000175 0.000001267 0.000000263 4 8 -0.000000246 0.000001385 0.000000629 5 7 0.000000190 -0.000001113 0.000003121 6 7 0.000000235 -0.000000148 -0.000001505 7 7 -0.000000261 0.000000205 0.000003841 8 7 -0.000000150 -0.000001284 0.000005033 9 7 -0.000000436 0.000002731 -0.000000575 10 6 -0.000000043 -0.000000024 0.000000192 11 6 0.000000142 -0.000000385 -0.000001669 12 6 0.000000057 -0.000001436 0.000001427 13 6 -0.000000024 0.000000390 0.000000021 14 6 0.000000033 0.000000998 -0.000002824 15 6 0.000000278 -0.000001111 -0.000001443 16 6 -0.000000020 -0.000000908 -0.000000013 17 6 -0.000000271 0.000001917 0.000000528 18 6 0.000000097 -0.000001145 -0.000001642 19 6 0.000000218 -0.000000614 0.000000033 20 6 -0.000000454 0.000002230 0.000000522 21 6 0.000000011 -0.000002044 0.000003623 22 6 0.000000574 -0.000002789 -0.000001717 23 6 -0.000000185 0.000001003 0.000000077 24 6 0.000000174 -0.000000287 -0.000001335 25 6 -0.000000423 0.000000172 0.000005152 26 6 0.000000345 -0.000001128 -0.000001676 27 6 -0.000000180 0.000001332 -0.000000871 28 6 0.000000066 -0.000000396 -0.000001375 29 6 -0.000000310 0.000002105 -0.000000615 30 6 -0.000000146 0.000001299 -0.000001037 31 6 -0.000000202 0.000002149 -0.000000763 32 1 0.000000351 -0.000001424 -0.000001987 33 1 0.000000141 -0.000001451 0.000001537 34 1 0.000000367 -0.000002571 0.000000949 35 1 -0.000000161 0.000002012 -0.000002394 36 1 -0.000000041 0.000001489 -0.000002781 37 1 0.000000144 0.000000670 -0.000004042 38 1 -0.000000380 0.000001541 0.000001820 39 1 -0.000000489 0.000002910 0.000000671 40 1 0.000000246 -0.000001610 -0.000000277 41 1 -0.000000583 0.000003478 0.000000690 42 1 0.000000313 -0.000003104 0.000003241 43 1 0.000000693 -0.000003740 -0.000001878 44 1 -0.000000533 0.000001039 0.000006038 45 1 0.000000505 -0.000002362 -0.000002126 46 1 -0.000000260 0.000001934 -0.000000563 47 1 0.000000282 -0.000000967 -0.000001744 48 1 -0.000000517 0.000003366 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 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 75 155 DE= -4.05D-11 DEPred=-2.50D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00193 0.00294 0.00411 0.00538 0.00620 Eigenvalues --- 0.00699 0.00957 0.01348 0.01520 0.01542 Eigenvalues --- 0.01642 0.01844 0.01959 0.02090 0.02110 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02216 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02288 0.02320 0.02501 Eigenvalues --- 0.02529 0.02768 0.02810 0.03086 0.04130 Eigenvalues --- 0.04913 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05868 0.06947 0.07136 0.07344 Eigenvalues --- 0.07882 0.08507 0.08782 0.09279 0.12402 Eigenvalues --- 0.14653 0.14932 0.15468 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16098 0.16356 0.17290 Eigenvalues --- 0.17685 0.19618 0.20868 0.21198 0.22044 Eigenvalues --- 0.22511 0.22752 0.23314 0.23934 0.24126 Eigenvalues --- 0.24305 0.24613 0.24929 0.24986 0.25243 Eigenvalues --- 0.25329 0.25874 0.25997 0.27164 0.28028 Eigenvalues --- 0.28502 0.29225 0.29764 0.31173 0.31758 Eigenvalues --- 0.32709 0.33949 0.34194 0.34311 0.34573 Eigenvalues --- 0.34580 0.34685 0.34805 0.35209 0.35320 Eigenvalues --- 0.35473 0.35538 0.35557 0.35598 0.35663 Eigenvalues --- 0.35723 0.35775 0.36005 0.36111 0.36549 Eigenvalues --- 0.37050 0.40544 0.41187 0.42373 0.42638 Eigenvalues --- 0.43126 0.43555 0.44573 0.45945 0.46420 Eigenvalues --- 0.46846 0.47113 0.47369 0.47582 0.47681 Eigenvalues --- 0.48113 0.49882 0.50144 0.50448 0.52676 Eigenvalues --- 0.52927 0.53319 0.55079 0.56580 0.60882 Eigenvalues --- 0.64000 0.67416 1.30348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.33876191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93444848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.269023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554385 2.612622 2 9 0 -3.554111 -0.918773 1.742598 3 9 0 -6.940535 -0.985281 -1.485673 4 8 0 -0.784111 0.303329 -1.225311 5 7 0 -2.199484 2.004266 0.782265 6 7 0 1.568154 -1.038737 0.239117 7 7 0 -1.991295 2.741574 -0.328047 8 7 0 -3.824382 3.467271 0.764437 9 7 0 8.693704 0.786757 -1.728518 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540054 0.288634 12 6 0 -1.384172 0.833180 1.043670 13 6 0 -2.976522 -0.397995 -0.489640 14 6 0 -0.782416 -2.491859 -0.907153 15 6 0 0.497505 -1.352344 0.898679 16 6 0 -3.934371 -0.761377 0.455043 17 6 0 -3.421649 -0.240891 -1.802849 18 6 0 2.667403 -0.934164 1.067758 19 6 0 -5.270290 -0.964697 0.156673 20 6 0 -4.753931 -0.436083 -2.156036 21 6 0 -3.301395 2.439505 1.411880 22 6 0 2.413736 -1.176011 2.390432 23 6 0 -5.653372 -0.794676 -1.165187 24 6 0 3.972002 -0.574265 0.481007 25 6 0 -2.989412 3.607825 -0.293992 26 6 0 5.156442 -0.667253 1.223920 27 6 0 4.031451 -0.129856 -0.846052 28 6 0 6.373270 -0.316063 0.661470 29 6 0 5.243962 0.222331 -1.419647 30 6 0 6.418306 0.131018 -0.664602 31 6 0 7.678724 0.494256 -1.254024 32 1 0 -1.521189 -1.971805 1.054348 33 1 0 -0.339218 1.142135 1.125836 34 1 0 -1.713633 0.407236 1.991267 35 1 0 -0.121851 -2.072995 -1.666960 36 1 0 -1.771667 -2.649984 -1.342627 37 1 0 -0.383960 -3.456937 -0.587182 38 1 0 -1.023635 1.239244 -1.343978 39 1 0 -2.696354 0.033156 -2.559912 40 1 0 -5.980226 -1.242362 0.925472 41 1 0 -5.096620 -0.315122 -3.176449 42 1 0 -3.668977 1.986787 2.322309 43 1 0 3.092686 -1.145341 3.229625 44 1 0 -3.111398 4.364571 -1.055481 45 1 0 5.134139 -1.028023 2.246474 46 1 0 3.114008 -0.062540 -1.418696 47 1 0 7.288001 -0.391171 1.238467 48 1 0 5.287311 0.568495 -2.446194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974391 3.361757 6.046363 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078772 4.873393 7 N 5.886104 4.486436 6.302740 2.864859 1.348984 8 N 7.043133 4.501914 5.882060 4.817974 2.186549 9 N 9.345893 12.843927 15.736217 9.503467 11.244905 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144644 6.366075 2.813237 5.007729 15 C 1.744948 4.161223 7.819484 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258025 9.941584 4.324638 5.692315 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595010 21 C 5.818006 3.383973 5.776531 4.225487 1.341662 22 C 1.715563 6.008416 10.127338 5.048590 5.829422 23 C 7.477918 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638893 11.095956 5.128577 6.695283 25 C 7.008509 4.995666 6.174796 4.080491 2.086557 26 C 4.699586 8.729606 12.400802 6.498532 7.838476 27 C 4.972453 8.053835 11.023854 4.849858 6.784574 28 C 6.074763 10.004249 13.502426 7.427765 8.882040 29 C 6.290038 9.418493 12.244373 6.031749 7.964207 30 C 6.756563 10.312409 13.430523 7.226264 8.936934 31 C 8.190394 11.711233 14.695762 8.465036 10.198313 32 H 2.790084 2.390677 6.065826 3.303992 4.042679 33 H 3.267962 3.868239 7.411024 2.535629 2.078918 34 H 3.213931 2.281994 6.430297 3.349803 2.061125 35 H 4.399211 4.973703 6.907275 2.506104 5.190310 36 H 4.819707 3.961415 5.432209 3.116262 5.134222 37 H 3.893099 4.681881 7.064351 3.834961 5.915762 38 H 5.159790 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950560 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674314 2.965053 5.834124 4.872585 2.128720 43 H 2.451872 6.814872 11.087163 6.080678 6.626963 44 H 7.964915 5.994911 6.593047 4.683886 3.127289 45 H 4.425597 8.703535 12.638375 6.989383 8.069740 46 H 4.903155 7.429046 10.097018 3.920023 6.111391 47 H 6.776311 10.866642 14.499143 8.468265 9.795846 48 H 7.116034 9.895892 12.363537 6.198631 8.278676 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952253 13.042333 0.000000 10 C 3.211715 2.970011 4.411936 10.371308 0.000000 11 C 2.487817 4.469244 5.834307 10.045475 1.555651 12 C 3.587144 2.427380 3.601532 10.452309 1.547717 13 C 4.647119 3.294493 4.151128 11.795450 1.531810 14 C 2.991768 5.402368 6.896304 10.060855 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081598 4.241379 12.908638 2.561756 17 C 5.450166 3.621609 4.528092 12.159085 2.551089 18 C 1.380554 6.096128 7.849070 6.862728 4.403864 19 C 6.839342 4.972244 4.701316 14.199108 3.854723 20 C 6.787393 4.590339 4.962802 13.509886 3.842218 21 C 6.098036 2.198852 1.322498 12.509040 3.526192 22 C 2.315602 6.491679 7.944687 7.762487 4.759479 23 C 7.360847 5.159136 5.023231 14.444960 4.320940 24 C 2.460230 6.870973 8.786237 5.387843 5.524913 25 C 6.530402 1.322039 1.355434 12.104193 4.072653 26 C 3.739472 8.069625 9.897505 4.831486 6.813944 27 C 2.841037 6.692302 8.789034 4.832756 5.585349 28 C 4.877477 8.960705 10.877331 3.508941 7.919121 29 C 4.225324 7.738677 9.875967 3.509230 6.886092 30 C 5.070406 8.811905 10.866711 2.596025 7.949335 31 C 6.474458 9.970814 12.051325 1.157967 9.279334 32 H 3.328552 4.934365 5.913738 10.940661 2.140959 33 H 3.029940 2.720540 4.205144 9.479837 2.159224 34 H 3.991364 3.302339 3.914612 11.058639 2.200556 35 H 2.749352 5.335502 7.093305 9.268009 2.809225 36 H 4.031431 5.490584 6.787795 11.021982 2.768254 37 H 3.215775 6.408761 7.849078 10.085414 3.494241 38 H 3.796413 2.055597 4.153758 9.735466 1.936663 39 H 5.212441 3.579645 4.910895 11.445198 2.724058 40 H 7.582255 5.775346 5.182108 15.049426 4.715371 41 H 7.523890 5.205750 5.608536 13.909841 4.717778 42 H 6.396954 3.226252 2.154750 13.064653 3.916319 43 H 3.358377 7.322021 8.671745 7.725774 5.769954 44 H 7.264290 2.101882 2.150719 12.353710 4.910880 45 H 4.092170 8.462259 10.132088 5.635999 7.099729 46 H 2.467989 5.925933 8.084979 5.652460 4.800936 47 H 5.842491 9.918336 11.772737 3.488053 8.900776 48 H 4.860681 7.885869 10.086328 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420333 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797850 2.528162 3.431141 6.003459 5.391951 22 C 3.914168 4.502746 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566516 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179347 26 C 6.158894 6.712930 8.315882 6.568157 4.720256 27 C 5.223221 5.816138 7.022152 5.362472 4.126419 28 C 7.353570 7.851417 9.420743 7.641892 5.971161 29 C 6.586491 7.097410 8.296149 6.629232 5.512086 30 C 7.536130 8.018098 9.411338 7.667380 6.300801 31 C 8.920026 9.355765 10.719826 8.979314 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573580 4.907362 40 H 5.160208 5.044359 3.426038 5.651282 6.478721 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941579 2.861129 3.751498 6.230564 5.525947 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037473 45 H 6.334234 6.884708 8.582895 6.862492 4.839433 46 H 4.577709 5.205687 6.170108 4.620106 3.725575 47 H 8.291233 8.760341 10.408979 8.610935 6.866596 48 H 7.057951 7.533784 8.547113 6.969648 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400271 4.187298 6.864882 4.128037 4.807171 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745529 1.475054 9.256220 9.116743 25 C 4.532542 4.156452 7.381299 5.129666 4.788939 26 C 9.123755 9.106413 2.508175 10.485430 10.473445 27 C 8.096048 7.515084 2.483990 9.392806 8.887788 28 C 10.319321 10.100444 3.778965 11.672534 11.478997 29 C 9.419339 8.686440 3.763419 10.697819 10.046574 30 C 10.451215 9.912550 4.266727 11.768533 11.285605 31 C 11.805147 11.138219 5.704769 13.107081 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807872 33 H 4.122917 4.471167 3.654334 5.449174 5.722862 34 H 2.942332 4.211021 4.673938 4.230573 5.211019 35 H 4.556154 3.776736 4.068852 5.573185 4.937088 36 H 3.387586 2.956006 5.334729 4.162746 3.802221 37 H 4.577957 4.587848 4.291157 5.535413 5.539270 38 H 3.963754 2.855141 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333096 4.694747 7.089115 3.995678 5.206054 43 H 7.564738 8.281327 2.213398 8.911511 9.543468 44 H 5.406876 4.676012 8.122762 5.876328 5.191861 45 H 9.247605 9.498321 2.735502 10.612419 10.840038 46 H 7.326589 6.549365 2.672384 8.578585 7.911237 47 H 11.255773 11.134127 4.655525 12.617840 12.511307 48 H 9.758337 8.770118 4.633547 10.981281 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757415 8.824176 0.000000 24 C 7.927903 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218974 8.157928 0.000000 26 C 9.012341 3.023577 11.071412 1.401236 9.323909 27 C 8.091385 3.766467 9.712860 1.400757 7.972926 28 C 10.087389 4.405307 12.173984 2.421843 10.196550 29 C 9.271275 4.947954 10.947646 2.421763 8.973133 30 C 10.203602 5.203666 12.117464 2.791818 10.036469 31 C 11.465341 6.617548 13.394552 4.229876 11.154600 32 H 4.770390 4.231081 4.836001 5.697104 5.925030 33 H 3.246458 3.814677 6.102480 4.684917 3.888325 34 H 2.643255 4.438601 5.189349 5.964116 4.134463 35 H 6.320713 4.867876 5.699439 4.859999 6.509967 36 H 5.985839 5.798787 4.305959 6.373696 6.460860 37 H 6.875733 4.679307 5.931983 5.331532 7.535596 38 H 3.771415 5.620925 5.059967 5.619233 3.252219 39 H 4.683131 7.216717 3.372613 7.354123 4.242469 40 H 4.579178 8.521098 2.162894 9.984526 5.827210 41 H 5.644782 9.388117 2.141289 9.781823 5.304565 42 H 1.081180 6.856189 4.882315 8.266434 3.151920 43 H 7.552456 1.079887 9.794430 2.941806 8.485303 44 H 3.135258 8.549822 5.752521 8.770829 1.080467 45 H 9.158523 2.728226 11.316550 2.161789 9.692117 46 H 7.445118 4.029845 8.801548 2.146367 7.210289 47 H 10.962578 5.069660 13.168884 3.406335 11.133985 48 H 9.599546 5.890134 11.099449 3.406530 9.075993 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151107 8.075787 7.530084 8.391201 33 H 5.786690 4.960751 6.884727 6.204629 7.063438 34 H 6.995804 6.429995 8.227364 7.750913 8.559111 35 H 6.180103 4.658283 7.120042 5.841373 6.973956 36 H 7.649646 6.346166 8.706526 7.581239 8.675792 37 H 6.462080 5.534649 7.555421 6.775214 7.690919 38 H 6.958605 5.260823 7.820167 6.350009 7.554615 39 H 8.744962 6.944584 9.631061 8.024002 9.310145 40 H 11.155501 10.227886 12.390989 11.559728 12.575298 41 H 11.162998 9.422672 12.094958 10.502516 11.794149 42 H 9.281078 8.591582 10.435911 9.826292 10.682640 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943444 8.441802 10.715184 9.332888 10.435086 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388734 3.331484 0.000000 34 H 9.937597 2.564116 1.782712 0.000000 35 H 8.222546 3.061683 4.264272 4.697653 0.000000 36 H 9.960120 2.503629 4.746091 4.523805 1.777639 37 H 9.003526 2.488680 4.907941 4.832004 1.774801 38 H 8.734652 4.038609 2.564730 3.506022 3.447964 39 H 10.467100 4.296947 4.513387 4.671071 3.444023 40 H 13.940336 4.520145 6.127556 4.696905 6.459970 41 H 12.944505 5.781691 6.577699 6.218657 5.487896 42 H 11.991168 4.678800 3.637620 2.535338 6.706579 43 H 6.619904 5.167467 4.629950 5.200454 5.930458 44 H 11.464967 6.865115 4.777784 5.186223 7.124152 45 H 4.587563 6.826807 5.993584 7.001220 6.635689 46 H 4.601497 5.589838 4.455406 5.929135 3.817637 47 H 2.673790 8.951768 7.780628 9.068273 8.134860 48 H 2.673132 8.066139 6.689266 8.290372 6.069902 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799587 0.000000 39 H 3.088052 4.628129 2.393978 0.000000 40 H 4.983737 6.205695 5.989705 4.955669 0.000000 41 H 4.457555 6.227718 4.728976 2.502537 4.297242 42 H 6.207349 6.992181 4.582392 5.347780 4.209565 43 H 6.843345 5.656726 6.599105 8.271672 9.361424 44 H 7.147119 8.296638 3.769569 4.603991 6.602427 45 H 7.950005 6.661730 7.479976 9.249004 11.194647 46 H 5.529057 4.944606 4.338238 5.922148 9.465315 47 H 9.687202 8.461141 8.854974 10.690888 13.299186 48 H 7.836175 7.198843 6.441492 8.002401 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.430329 7.506899 0.000000 44 H 5.508098 4.168238 9.338731 0.000000 45 H 11.601067 9.305358 2.268894 10.390950 0.000000 46 H 8.400470 8.012723 4.772819 7.647673 4.294946 47 H 13.148236 11.264314 4.704695 11.663051 2.461865 48 H 10.447013 10.245255 6.322067 9.321083 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868888106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2415. 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 3.77D-15 for 2591. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000569 -0.000003164 -0.000001967 2 9 0.000000390 -0.000002436 -0.000000321 3 9 -0.000000209 0.000001257 0.000000225 4 8 -0.000000256 0.000001448 0.000000626 5 7 -0.000000010 -0.000001142 0.000002984 6 7 0.000000157 -0.000000209 -0.000001397 7 7 -0.000000296 0.000000155 0.000003805 8 7 -0.000000093 -0.000001221 0.000005090 9 7 -0.000000425 0.000002734 -0.000000574 10 6 -0.000000005 -0.000000009 0.000000209 11 6 0.000000173 -0.000000438 -0.000001583 12 6 0.000000141 -0.000001395 0.000001394 13 6 -0.000000094 0.000000349 0.000000201 14 6 0.000000007 0.000001008 -0.000002782 15 6 0.000000211 -0.000001096 -0.000001630 16 6 0.000000164 -0.000000871 -0.000000109 17 6 -0.000000323 0.000001926 0.000000476 18 6 0.000000347 -0.000001133 -0.000001548 19 6 0.000000096 -0.000000618 -0.000000064 20 6 -0.000000383 0.000002251 0.000000463 21 6 0.000000115 -0.000002003 0.000003706 22 6 0.000000570 -0.000002715 -0.000001841 23 6 -0.000000182 0.000000972 0.000000245 24 6 0.000000117 -0.000000317 -0.000001364 25 6 -0.000000356 0.000000140 0.000005138 26 6 0.000000212 -0.000001126 -0.000001743 27 6 -0.000000151 0.000001326 -0.000000756 28 6 0.000000134 -0.000000456 -0.000001322 29 6 -0.000000511 0.000002146 -0.000000672 30 6 -0.000000291 0.000001226 -0.000000879 31 6 0.000000047 0.000002212 -0.000000900 32 1 0.000000363 -0.000001418 -0.000002021 33 1 0.000000105 -0.000001420 0.000001571 34 1 0.000000354 -0.000002583 0.000000926 35 1 -0.000000159 0.000002011 -0.000002405 36 1 -0.000000059 0.000001483 -0.000002796 37 1 0.000000147 0.000000664 -0.000004048 38 1 -0.000000363 0.000001540 0.000001822 39 1 -0.000000489 0.000002908 0.000000665 40 1 0.000000272 -0.000001613 -0.000000263 41 1 -0.000000589 0.000003472 0.000000692 42 1 0.000000286 -0.000003130 0.000003250 43 1 0.000000710 -0.000003731 -0.000001874 44 1 -0.000000538 0.000001028 0.000006048 45 1 0.000000525 -0.000002424 -0.000002135 46 1 -0.000000244 0.000002005 -0.000000543 47 1 0.000000305 -0.000001025 -0.000001780 48 1 -0.000000491 0.000003434 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001656 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 0.000000060 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 75 156 DE= 1.00D-11 DEPred=-7.27D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00291 0.00411 0.00534 0.00618 Eigenvalues --- 0.00701 0.00960 0.01352 0.01521 0.01545 Eigenvalues --- 0.01642 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02320 0.02501 Eigenvalues --- 0.02533 0.02769 0.02807 0.03076 0.04132 Eigenvalues --- 0.04918 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05865 0.06958 0.07133 0.07376 Eigenvalues --- 0.07893 0.08510 0.08810 0.09293 0.12412 Eigenvalues --- 0.14725 0.15033 0.15488 0.15954 0.15985 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16027 0.16059 0.16099 0.16356 0.17301 Eigenvalues --- 0.17724 0.19710 0.20890 0.21331 0.22044 Eigenvalues --- 0.22521 0.22752 0.23323 0.23934 0.24133 Eigenvalues --- 0.24308 0.24618 0.24931 0.24987 0.25243 Eigenvalues --- 0.25328 0.25882 0.26000 0.27163 0.28043 Eigenvalues --- 0.28589 0.29236 0.29774 0.31175 0.31791 Eigenvalues --- 0.32723 0.33950 0.34197 0.34320 0.34574 Eigenvalues --- 0.34580 0.34685 0.34810 0.35245 0.35325 Eigenvalues --- 0.35474 0.35538 0.35570 0.35606 0.35663 Eigenvalues --- 0.35726 0.35777 0.36005 0.36111 0.36568 Eigenvalues --- 0.37058 0.40522 0.41388 0.42354 0.42670 Eigenvalues --- 0.43192 0.43578 0.44633 0.45945 0.46457 Eigenvalues --- 0.46848 0.47159 0.47372 0.47595 0.47685 Eigenvalues --- 0.48126 0.49890 0.50210 0.50650 0.52680 Eigenvalues --- 0.52929 0.53348 0.55079 0.56584 0.60966 Eigenvalues --- 0.64003 0.67560 1.30351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-9.67911588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24421 0.75579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.911925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554378 2.612625 2 9 0 -3.554111 -0.918769 1.742600 3 9 0 -6.940535 -0.985290 -1.485671 4 8 0 -0.784111 0.303325 -1.225313 5 7 0 -2.199484 2.004268 0.782258 6 7 0 1.568153 -1.038735 0.239119 7 7 0 -1.991297 2.741572 -0.328057 8 7 0 -3.824378 3.467279 0.764430 9 7 0 8.693704 0.786757 -1.728517 10 6 0 -1.506140 -0.181079 -0.119014 11 6 0 -0.868127 -1.540053 0.288637 12 6 0 -1.384173 0.833183 1.043666 13 6 0 -2.976523 -0.397998 -0.489640 14 6 0 -0.782416 -2.491862 -0.907146 15 6 0 0.497505 -1.352341 0.898682 16 6 0 -3.934371 -0.761378 0.455044 17 6 0 -3.421649 -0.240898 -1.802849 18 6 0 2.667403 -0.934161 1.067759 19 6 0 -5.270290 -0.964700 0.156675 20 6 0 -4.753932 -0.436093 -2.156036 21 6 0 -3.301392 2.439513 1.411875 22 6 0 2.413737 -1.176006 2.390434 23 6 0 -5.653373 -0.794683 -1.165186 24 6 0 3.972002 -0.574263 0.481008 25 6 0 -2.989411 3.607827 -0.294001 26 6 0 5.156446 -0.667282 1.223911 27 6 0 4.031447 -0.129824 -0.846041 28 6 0 6.373274 -0.316092 0.661461 29 6 0 5.243958 0.222363 -1.419636 30 6 0 6.418306 0.131019 -0.664601 31 6 0 7.678724 0.494257 -1.254022 32 1 0 -1.521189 -1.971802 1.054353 33 1 0 -0.339219 1.142138 1.125832 34 1 0 -1.713634 0.407242 1.991264 35 1 0 -0.121852 -2.073000 -1.666955 36 1 0 -1.771668 -2.649989 -1.342620 37 1 0 -0.383960 -3.456938 -0.587173 38 1 0 -1.023636 1.239240 -1.343983 39 1 0 -2.696355 0.033147 -2.559913 40 1 0 -5.980226 -1.242363 0.925474 41 1 0 -5.096620 -0.315135 -3.176449 42 1 0 -3.668972 1.986799 2.322307 43 1 0 3.092686 -1.145333 3.229626 44 1 0 -3.111397 4.364569 -1.055492 45 1 0 5.134146 -1.028078 2.246456 46 1 0 3.114000 -0.062485 -1.418677 47 1 0 7.288008 -0.391224 1.238450 48 1 0 5.287304 0.568550 -2.446175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533257 4.239684 6.295226 0.000000 5 N 4.974392 3.361758 6.046364 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078772 4.873393 7 N 5.886106 4.486435 6.302740 2.864858 1.348984 8 N 7.043134 4.501919 5.882071 4.817977 2.186549 9 N 9.345892 12.843927 15.736219 9.503468 11.244905 10 C 3.802845 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350596 2.386869 3.818165 12 C 3.569195 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953738 4.144643 6.366073 2.813237 5.007729 15 C 1.744948 4.161223 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324639 5.692317 19 C 6.533482 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595011 21 C 5.818007 3.383978 5.776540 4.225490 1.341662 22 C 1.715563 6.008417 10.127338 5.048592 5.829424 23 C 7.477918 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638893 11.095956 5.128578 6.695284 25 C 7.008511 4.995668 6.174802 4.080492 2.086557 26 C 4.699586 8.729610 12.400803 6.498538 7.838491 27 C 4.972452 8.053831 11.023854 4.849852 6.784557 28 C 6.074763 10.004252 13.502427 7.427770 8.882052 29 C 6.290037 9.418489 12.244373 6.031744 7.964192 30 C 6.756562 10.312409 13.430523 7.226265 8.936933 31 C 8.190393 11.711233 14.695763 8.465037 10.198312 32 H 2.790084 2.390676 6.065826 3.303992 4.042679 33 H 3.267963 3.868239 7.411024 2.535630 2.078918 34 H 3.213933 2.281993 6.430297 3.349803 2.061125 35 H 4.399212 4.973702 6.907273 2.506104 5.190310 36 H 4.819706 3.961414 5.432207 3.116263 5.134222 37 H 3.893097 4.681880 7.064349 3.834961 5.915762 38 H 5.159791 4.537323 6.322840 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950560 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674315 2.965060 5.834135 4.872588 2.128720 43 H 2.451873 6.814873 11.087163 6.080678 6.626965 44 H 7.964916 5.994913 6.593053 4.683888 3.127289 45 H 4.425598 8.703541 12.638375 6.989390 8.069766 46 H 4.903153 7.429038 10.097017 3.920011 6.111359 47 H 6.776311 10.866647 14.499145 8.468272 9.795867 48 H 7.116032 9.895887 12.363537 6.198623 8.278651 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952253 13.042330 0.000000 10 C 3.211715 2.970011 4.411940 10.371308 0.000000 11 C 2.487817 4.469243 5.834310 10.045475 1.555651 12 C 3.587144 2.427380 3.601532 10.452309 1.547717 13 C 4.647119 3.294492 4.151134 11.795451 1.531810 14 C 2.991768 5.402367 6.896308 10.060857 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081598 4.241386 12.908638 2.561756 17 C 5.450166 3.621608 4.528100 12.159087 2.551089 18 C 1.380554 6.096130 7.849070 6.862728 4.403865 19 C 6.839341 4.972244 4.701326 14.199109 3.854723 20 C 6.787393 4.590339 4.962812 13.509887 3.842218 21 C 6.098036 2.198852 1.322498 12.509037 3.526195 22 C 2.315602 6.491682 7.944687 7.762486 4.759480 23 C 7.360847 5.159136 5.023242 14.444961 4.320940 24 C 2.460230 6.870974 8.786236 5.387843 5.524913 25 C 6.530402 1.322039 1.355434 12.104191 4.072655 26 C 3.739470 8.069642 9.897520 4.831486 6.813948 27 C 2.841040 6.692285 8.789013 4.832756 5.585344 28 C 4.877476 8.960720 10.877344 3.508941 7.919125 29 C 4.225326 7.738661 9.875948 3.509230 6.886088 30 C 5.070406 8.811905 10.866708 2.596025 7.949335 31 C 6.474458 9.970814 12.051322 1.157967 9.279335 32 H 3.328552 4.934365 5.913741 10.940661 2.140959 33 H 3.029940 2.720541 4.205143 9.479836 2.159224 34 H 3.991365 3.302339 3.914612 11.058639 2.200556 35 H 2.749353 5.335502 7.093308 9.268012 2.809225 36 H 4.031432 5.490583 6.787801 11.021985 2.768255 37 H 3.215775 6.408760 7.849082 10.085415 3.494241 38 H 3.796414 2.055596 4.153760 9.735467 1.936663 39 H 5.212441 3.579645 4.910902 11.445200 2.724058 40 H 7.582254 5.775347 5.182117 15.049426 4.715371 41 H 7.523889 5.205750 5.608546 13.909843 4.717778 42 H 6.396954 3.226252 2.154750 13.064648 3.916323 43 H 3.358377 7.322023 8.671744 7.725772 5.769955 44 H 7.264290 2.101882 2.150719 12.353709 4.910882 45 H 4.092165 8.462288 10.132116 5.636000 7.099736 46 H 2.467994 5.925897 8.084942 5.652460 4.800926 47 H 5.842488 9.918360 11.772759 3.488053 8.900782 48 H 4.860684 7.885840 10.086296 3.488010 7.220007 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858493 5.828234 20 C 4.721719 4.817097 2.436700 4.643151 6.143973 21 C 4.797853 2.528162 3.431147 6.003463 5.391952 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056456 5.074942 2.789130 5.164612 6.511822 24 C 4.939292 5.566516 7.018207 5.311182 3.584966 25 C 5.598212 3.473441 4.010619 6.515595 6.179348 26 C 6.158891 6.712941 8.315885 6.568148 4.720255 27 C 5.223224 5.816126 7.022149 5.362484 4.126421 28 C 7.353569 7.851427 9.420746 7.641885 5.971160 29 C 6.586493 7.097400 8.296147 6.629242 5.512087 30 C 7.536130 8.018098 9.411338 7.667381 6.300801 31 C 8.920027 9.355765 10.719826 8.979316 7.721008 32 H 1.095088 2.808349 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897962 4.203897 3.029687 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907361 40 H 5.160207 5.044359 3.426037 5.651281 6.478720 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941582 2.861129 3.751505 6.230568 5.525948 43 H 4.949067 5.360524 7.157287 5.826015 3.494441 44 H 6.457826 4.456508 4.797960 7.242708 7.037474 45 H 6.334229 6.884728 8.582900 6.862476 4.839429 46 H 4.577714 5.205662 6.170102 4.620129 3.725578 47 H 8.291230 8.760356 10.408984 8.610924 6.866594 48 H 7.057955 7.533766 8.547109 6.969665 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400278 4.187304 6.864882 4.128045 4.807179 22 C 6.649520 7.246363 1.368321 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908630 7.745529 1.475054 9.256220 9.116744 25 C 4.532545 4.156456 7.381300 5.129670 4.788944 26 C 9.123758 9.106415 2.508175 10.485431 10.473446 27 C 8.096045 7.515083 2.483990 9.392804 8.887787 28 C 10.319323 10.100446 3.778964 11.672536 11.478998 29 C 9.419336 8.686439 3.763419 10.697817 10.046574 30 C 10.451215 9.912551 4.266727 11.768534 11.285606 31 C 11.805147 11.138220 5.704769 13.107082 12.500004 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471168 3.654335 5.449174 5.722863 34 H 2.942331 4.211021 4.673939 4.230572 5.211019 35 H 4.556153 3.776735 4.068853 5.573183 4.937087 36 H 3.387585 2.956006 5.334729 4.162744 3.802220 37 H 4.577956 4.587848 4.291155 5.535412 5.539269 38 H 3.963754 2.855141 4.915684 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333104 4.694754 7.089115 3.995689 5.206063 43 H 7.564738 8.281327 2.213397 8.911512 9.543469 44 H 5.406879 4.676016 8.122763 5.876332 5.191866 45 H 9.247609 9.498324 2.735501 10.612422 10.840040 46 H 7.326583 6.549362 2.672384 8.578581 7.911235 47 H 11.255778 11.134131 4.655525 12.617843 12.511309 48 H 9.758333 8.770116 4.633547 10.981278 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757424 8.824177 0.000000 24 C 7.927902 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218979 8.157928 0.000000 26 C 9.012354 3.023579 11.071413 1.401236 9.323926 27 C 8.091367 3.766464 9.712859 1.400757 7.972906 28 C 10.087401 4.405308 12.173986 2.421843 10.196564 29 C 9.271258 4.947951 10.947646 2.421763 8.973115 30 C 10.203599 5.203665 12.117464 2.791818 10.036468 31 C 11.465338 6.617547 13.394553 4.229876 11.154598 32 H 4.770393 4.231081 4.836000 5.697104 5.925031 33 H 3.246456 3.814678 6.102481 4.684918 3.888325 34 H 2.643254 4.438604 5.189348 5.964117 4.134463 35 H 6.320716 4.867876 5.699437 4.860001 6.509968 36 H 5.985844 5.798787 4.305958 6.373696 6.460863 37 H 6.875736 4.679305 5.931982 5.331532 7.535598 38 H 3.771417 5.620927 5.059967 5.619234 3.252220 39 H 4.683137 7.216718 3.372613 7.354124 4.242472 40 H 4.579186 8.521098 2.162894 9.984526 5.827215 41 H 5.644790 9.388118 2.141289 9.781823 5.304570 42 H 1.081180 6.856189 4.882325 8.266433 3.151920 43 H 7.552455 1.079887 9.794431 2.941805 8.485304 44 H 3.135258 8.549824 5.752527 8.770830 1.080467 45 H 9.158548 2.728230 11.316551 2.161789 9.692147 46 H 7.445085 4.029842 8.801545 2.146367 7.210251 47 H 10.962598 5.069662 13.168887 3.406335 11.134009 48 H 9.599518 5.890132 11.099448 3.406530 9.075961 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075784 7.530087 8.391201 33 H 5.786704 4.960735 6.884739 6.204616 7.063438 34 H 6.995815 6.429985 8.227374 7.750904 8.559111 35 H 6.180095 4.658297 7.120036 5.841385 6.973958 36 H 7.649638 6.346177 8.706520 7.581250 8.675794 37 H 6.462066 5.534665 7.555409 6.775228 7.690920 38 H 6.958615 5.260813 7.820176 6.350000 7.554616 39 H 8.744964 6.944583 9.631064 8.024002 9.310147 40 H 11.155502 10.227884 12.390991 11.559726 12.575298 41 H 11.162999 9.422673 12.094959 10.502517 11.794150 42 H 9.281089 8.591565 10.435920 9.826276 10.682636 43 H 2.917281 4.303904 4.247984 5.302283 5.277672 44 H 9.943462 8.441781 10.715200 9.332869 10.435085 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388734 3.331484 0.000000 34 H 9.937598 2.564115 1.782712 0.000000 35 H 8.222549 3.061683 4.264273 4.697652 0.000000 36 H 9.960122 2.503628 4.746092 4.523804 1.777639 37 H 9.003527 2.488680 4.907941 4.832004 1.774800 38 H 8.734653 4.038609 2.564731 3.506022 3.447964 39 H 10.467102 4.296947 4.513387 4.671070 3.444022 40 H 13.940336 4.520144 6.127556 4.696904 6.459968 41 H 12.944507 5.781690 6.577700 6.218656 5.487894 42 H 11.991164 4.678804 3.637618 2.535338 6.706582 43 H 6.619902 5.167467 4.629951 5.200456 5.930458 44 H 11.464966 6.865116 4.777784 5.186223 7.124154 45 H 4.587563 6.826801 5.993609 7.001240 6.635674 46 H 4.601497 5.589844 4.455375 5.929115 3.817664 47 H 2.673790 8.951764 7.780647 9.068288 8.134850 48 H 2.673132 8.066143 6.689244 8.290357 6.069921 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799587 0.000000 39 H 3.088052 4.628128 2.393978 0.000000 40 H 4.983736 6.205694 5.989705 4.955669 0.000000 41 H 4.457553 6.227717 4.728976 2.502537 4.297242 42 H 6.207355 6.992185 4.582393 5.347786 4.209575 43 H 6.843344 5.656725 6.599106 8.271673 9.361424 44 H 7.147121 8.296639 3.769570 4.603994 6.602431 45 H 7.949989 6.661704 7.479991 9.249006 11.194649 46 H 5.529079 4.944637 4.338215 5.922144 9.465311 47 H 9.687191 8.461122 8.854988 10.690891 13.299189 48 H 7.836192 7.198867 6.441476 8.002400 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430330 7.506897 0.000000 44 H 5.508104 4.168238 9.338732 0.000000 45 H 11.601067 9.305381 2.268904 10.390981 0.000000 46 H 8.400470 8.012693 4.772812 7.647633 4.294946 47 H 13.148237 11.264331 4.704699 11.663078 2.461866 48 H 10.447013 10.245229 6.322061 9.321048 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866509594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 30. 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 3.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000610 -0.000003181 -0.000001985 2 9 0.000000393 -0.000002429 -0.000000341 3 9 -0.000000206 0.000001262 0.000000242 4 8 -0.000000252 0.000001438 0.000000629 5 7 0.000000067 -0.000001123 0.000003042 6 7 0.000000117 -0.000000165 -0.000001454 7 7 -0.000000232 0.000000182 0.000003784 8 7 -0.000000123 -0.000001280 0.000005061 9 7 -0.000000430 0.000002737 -0.000000575 10 6 -0.000000025 -0.000000012 0.000000185 11 6 0.000000141 -0.000000433 -0.000001627 12 6 0.000000100 -0.000001394 0.000001408 13 6 -0.000000075 0.000000371 0.000000098 14 6 0.000000018 0.000000990 -0.000002810 15 6 0.000000350 -0.000001085 -0.000001574 16 6 0.000000086 -0.000000894 -0.000000019 17 6 -0.000000302 0.000001917 0.000000495 18 6 0.000000117 -0.000001162 -0.000001609 19 6 0.000000163 -0.000000614 -0.000000005 20 6 -0.000000411 0.000002245 0.000000494 21 6 0.000000047 -0.000002020 0.000003687 22 6 0.000000574 -0.000002767 -0.000001696 23 6 -0.000000170 0.000000996 0.000000140 24 6 0.000000215 -0.000000306 -0.000001320 25 6 -0.000000392 0.000000155 0.000005174 26 6 0.000000352 -0.000001100 -0.000001676 27 6 -0.000000169 0.000001332 -0.000000909 28 6 0.000000079 -0.000000374 -0.000001430 29 6 -0.000000273 0.000002102 -0.000000601 30 6 -0.000000148 0.000001281 -0.000001004 31 6 -0.000000248 0.000002133 -0.000000750 32 1 0.000000350 -0.000001420 -0.000002000 33 1 0.000000127 -0.000001430 0.000001552 34 1 0.000000359 -0.000002581 0.000000944 35 1 -0.000000161 0.000002015 -0.000002392 36 1 -0.000000051 0.000001490 -0.000002788 37 1 0.000000140 0.000000676 -0.000004043 38 1 -0.000000372 0.000001537 0.000001828 39 1 -0.000000488 0.000002906 0.000000673 40 1 0.000000255 -0.000001611 -0.000000265 41 1 -0.000000588 0.000003475 0.000000694 42 1 0.000000296 -0.000003116 0.000003243 43 1 0.000000703 -0.000003738 -0.000001884 44 1 -0.000000531 0.000001027 0.000006041 45 1 0.000000501 -0.000002372 -0.000002133 46 1 -0.000000266 0.000001947 -0.000000554 47 1 0.000000273 -0.000000978 -0.000001756 48 1 -0.000000519 0.000003375 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000018 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 75 157 DE= 2.27D-12 DEPred=-2.91D-11 R=-7.81D-02 Trust test=-7.81D-02 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00190 0.00294 0.00411 0.00537 0.00620 Eigenvalues --- 0.00700 0.00958 0.01350 0.01520 0.01543 Eigenvalues --- 0.01642 0.01844 0.01959 0.02090 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02289 0.02320 0.02501 Eigenvalues --- 0.02530 0.02768 0.02810 0.03086 0.04130 Eigenvalues --- 0.04914 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05868 0.06950 0.07136 0.07358 Eigenvalues --- 0.07885 0.08508 0.08789 0.09283 0.12405 Eigenvalues --- 0.14680 0.14955 0.15473 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16098 0.16356 0.17292 Eigenvalues --- 0.17694 0.19643 0.20879 0.21234 0.22044 Eigenvalues --- 0.22514 0.22753 0.23316 0.23935 0.24128 Eigenvalues --- 0.24305 0.24614 0.24930 0.24986 0.25243 Eigenvalues --- 0.25329 0.25876 0.25998 0.27163 0.28031 Eigenvalues --- 0.28522 0.29226 0.29766 0.31173 0.31770 Eigenvalues --- 0.32711 0.33949 0.34195 0.34314 0.34573 Eigenvalues --- 0.34580 0.34685 0.34806 0.35219 0.35326 Eigenvalues --- 0.35473 0.35538 0.35560 0.35599 0.35663 Eigenvalues --- 0.35724 0.35775 0.36005 0.36111 0.36553 Eigenvalues --- 0.37052 0.40534 0.41237 0.42372 0.42643 Eigenvalues --- 0.43145 0.43559 0.44589 0.45946 0.46432 Eigenvalues --- 0.46847 0.47123 0.47370 0.47587 0.47681 Eigenvalues --- 0.48117 0.49889 0.50159 0.50501 0.52679 Eigenvalues --- 0.52927 0.53328 0.55079 0.56580 0.60901 Eigenvalues --- 0.63999 0.67434 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.91288158D-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= 1.90109849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 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0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000011 0.000004 NO Predicted change in Energy=-1.927351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554389 2.612622 2 9 0 -3.554110 -0.918769 1.742600 3 9 0 -6.940537 -0.985281 -1.485668 4 8 0 -0.784111 0.303325 -1.225314 5 7 0 -2.199480 2.004266 0.782261 6 7 0 1.568153 -1.038737 0.239117 7 7 0 -1.991293 2.741572 -0.328053 8 7 0 -3.824376 3.467275 0.764433 9 7 0 8.693702 0.786765 -1.728514 10 6 0 -1.506140 -0.181080 -0.119015 11 6 0 -0.868128 -1.540055 0.288634 12 6 0 -1.384170 0.833180 1.043666 13 6 0 -2.976523 -0.397996 -0.489640 14 6 0 -0.782417 -2.491862 -0.907151 15 6 0 0.497505 -1.352345 0.898680 16 6 0 -3.934371 -0.761376 0.455044 17 6 0 -3.421650 -0.240894 -1.802849 18 6 0 2.667402 -0.934165 1.067758 19 6 0 -5.270291 -0.964695 0.156676 20 6 0 -4.753933 -0.436087 -2.156035 21 6 0 -3.301390 2.439509 1.411877 22 6 0 2.413736 -1.176015 2.390432 23 6 0 -5.653374 -0.794677 -1.165184 24 6 0 3.972001 -0.574264 0.481008 25 6 0 -2.989409 3.607825 -0.293998 26 6 0 5.156442 -0.667263 1.223917 27 6 0 4.031449 -0.129843 -0.846047 28 6 0 6.373270 -0.316071 0.661468 29 6 0 5.243960 0.222346 -1.419642 30 6 0 6.418305 0.131022 -0.664600 31 6 0 7.678722 0.494263 -1.254021 32 1 0 -1.521190 -1.971805 1.054349 33 1 0 -0.339215 1.142134 1.125830 34 1 0 -1.713630 0.407239 1.991264 35 1 0 -0.121852 -2.073000 -1.666958 36 1 0 -1.771669 -2.649986 -1.342626 37 1 0 -0.383963 -3.456940 -0.587178 38 1 0 -1.023635 1.239240 -1.343983 39 1 0 -2.696356 0.033150 -2.559913 40 1 0 -5.980226 -1.242358 0.925476 41 1 0 -5.096622 -0.315128 -3.176448 42 1 0 -3.668969 1.986794 2.322308 43 1 0 3.092686 -1.145346 3.229624 44 1 0 -3.111395 4.364569 -1.055488 45 1 0 5.134141 -1.028043 2.246468 46 1 0 3.114004 -0.062519 -1.418688 47 1 0 7.288002 -0.391187 1.238462 48 1 0 5.287307 0.568519 -2.446185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533259 4.239683 6.295226 0.000000 5 N 4.974394 3.361757 6.046364 2.987779 0.000000 6 N 2.561299 5.339703 8.681909 3.078771 4.873390 7 N 5.886109 4.486434 6.302739 2.864859 1.348984 8 N 7.043136 4.501914 5.882063 4.817975 2.186549 9 N 9.345892 12.843924 15.736218 9.503466 11.244898 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350597 2.386869 3.818165 12 C 3.569197 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953736 4.144645 6.366075 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258024 9.941584 4.324639 5.692313 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818009 3.383973 5.776535 4.225488 1.341662 22 C 1.715563 6.008415 10.127337 5.048593 5.829423 23 C 7.477918 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638891 11.095956 5.128577 6.695279 25 C 7.008513 4.995665 6.174797 4.080491 2.086557 26 C 4.699586 8.729605 12.400802 6.498534 7.838477 27 C 4.972453 8.053831 11.023854 4.849855 6.784562 28 C 6.074763 10.004248 13.502426 7.427766 8.882039 29 C 6.290037 9.418489 12.244373 6.031746 7.964195 30 C 6.756563 10.312407 13.430523 7.226264 8.936927 31 C 8.190394 11.711230 14.695763 8.465035 10.198305 32 H 2.790084 2.390677 6.065825 3.303992 4.042679 33 H 3.267967 3.868239 7.411024 2.535629 2.078918 34 H 3.213933 2.281994 6.430298 3.349802 2.061125 35 H 4.399210 4.973704 6.907277 2.506104 5.190310 36 H 4.819706 3.961417 5.432210 3.116260 5.134222 37 H 3.893096 4.681881 7.064350 3.834961 5.915762 38 H 5.159793 4.537322 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911816 40 H 6.950560 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674316 2.965055 5.834130 4.872586 2.128720 43 H 2.451872 6.814871 11.087162 6.080680 6.626965 44 H 7.964919 5.994910 6.593048 4.683887 3.127289 45 H 4.425597 8.703535 12.638375 6.989386 8.069746 46 H 4.903154 7.429041 10.097018 3.920018 6.111374 47 H 6.776311 10.866641 14.499144 8.468267 9.795848 48 H 7.116033 9.895888 12.363537 6.198627 8.278660 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614295 10.952246 13.042324 0.000000 10 C 3.211714 2.970011 4.411937 10.371306 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587141 2.427380 3.601532 10.452303 1.547717 13 C 4.647119 3.294492 4.151129 11.795449 1.531810 14 C 2.991769 5.402367 6.896305 10.060858 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081597 4.241380 12.908636 2.561756 17 C 5.450166 3.621608 4.528095 12.159086 2.551089 18 C 1.380554 6.096128 7.849068 6.862728 4.403864 19 C 6.839341 4.972243 4.701318 14.199107 3.854723 20 C 6.787393 4.590339 4.962806 13.509886 3.842218 21 C 6.098033 2.198853 1.322498 12.509031 3.526193 22 C 2.315602 6.491682 7.944687 7.762487 4.759480 23 C 7.360847 5.159135 5.023235 14.444960 4.320940 24 C 2.460231 6.870971 8.786232 5.387843 5.524912 25 C 6.530399 1.322040 1.355434 12.104185 4.072653 26 C 3.739471 8.069628 9.897506 4.831486 6.813945 27 C 2.841038 6.692291 8.789021 4.832756 5.585346 28 C 4.877477 8.960707 10.877330 3.508941 7.919121 29 C 4.225324 7.738666 9.875953 3.509230 6.886089 30 C 5.070406 8.811900 10.866703 2.596025 7.949333 31 C 6.474458 9.970808 12.051316 1.157967 9.279332 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029935 2.720541 4.205144 9.479829 2.159224 34 H 3.991361 3.302339 3.914612 11.058632 2.200556 35 H 2.749353 5.335503 7.093307 9.268011 2.809225 36 H 4.031432 5.490582 6.787797 11.021985 2.768254 37 H 3.215778 6.408760 7.849080 10.085420 3.494241 38 H 3.796413 2.055597 4.153758 9.735463 1.936663 39 H 5.212441 3.579645 4.910898 11.445199 2.724058 40 H 7.582254 5.775345 5.182110 15.049424 4.715371 41 H 7.523890 5.205750 5.608540 13.909843 4.717778 42 H 6.396950 3.226252 2.154750 13.064642 3.916321 43 H 3.358377 7.322024 8.671746 7.725774 5.769956 44 H 7.264288 2.101882 2.150719 12.353703 4.910880 45 H 4.092168 8.462267 10.132094 5.636000 7.099731 46 H 2.467991 5.925915 8.084960 5.652460 4.800931 47 H 5.842490 9.918341 11.772739 3.488053 8.900777 48 H 4.860682 7.885852 10.086309 3.488010 7.220010 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420331 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858495 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431143 6.003461 5.391951 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164614 6.511823 24 C 4.939292 5.566512 7.018206 5.311183 3.584967 25 C 5.598211 3.473441 4.010617 6.515593 6.179348 26 C 6.158893 6.712930 8.315883 6.568155 4.720256 27 C 5.223222 5.816129 7.022150 5.362478 4.126420 28 C 7.353570 7.851416 9.420743 7.641891 5.971160 29 C 6.586492 7.097401 8.296147 6.629237 5.512087 30 C 7.536130 8.018093 9.411337 7.667382 6.300801 31 C 8.920026 9.355760 10.719825 8.979317 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169751 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764324 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651283 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751501 6.230566 5.525946 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037474 45 H 6.334232 6.884712 8.582896 6.862488 4.839432 46 H 4.577711 5.205673 6.170105 4.620116 3.725576 47 H 8.291232 8.760342 10.408980 8.610933 6.866595 48 H 7.057953 7.533771 8.547111 6.969656 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400273 4.187301 6.864879 4.128039 4.807175 22 C 6.649520 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532541 4.156453 7.381298 5.129666 4.788941 26 C 9.123755 9.106414 2.508175 10.485429 10.473445 27 C 8.096045 7.515084 2.483990 9.392805 8.887788 28 C 10.319320 10.100444 3.778965 11.672534 11.478997 29 C 9.419336 8.686439 3.763419 10.697817 10.046575 30 C 10.451214 9.912550 4.266727 11.768532 11.285605 31 C 11.805145 11.138219 5.704769 13.107080 12.500004 32 H 2.765456 3.843355 4.315227 3.984450 4.807871 33 H 4.122917 4.471167 3.654331 5.449174 5.722863 34 H 2.942333 4.211022 4.673935 4.230574 5.211020 35 H 4.556156 3.776738 4.068852 5.573186 4.937090 36 H 3.387587 2.956006 5.334730 4.162747 3.802221 37 H 4.577957 4.587848 4.291158 5.535413 5.539269 38 H 3.963753 2.855141 4.915683 5.014318 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333099 4.694751 7.089111 3.995683 5.206059 43 H 7.564737 8.281328 2.213398 8.911510 9.543469 44 H 5.406875 4.676013 8.122761 5.876328 5.191862 45 H 9.247606 9.498322 2.735502 10.612419 10.840039 46 H 7.326586 6.549364 2.672384 8.578583 7.911237 47 H 11.255774 11.134128 4.655525 12.617840 12.511308 48 H 9.758334 8.770118 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757419 8.824176 0.000000 24 C 7.927898 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218975 8.157925 0.000000 26 C 9.012341 3.023578 11.071412 1.401236 9.323912 27 C 8.091373 3.766466 9.712859 1.400757 7.972914 28 C 10.087387 4.405307 12.173984 2.421843 10.196550 29 C 9.271262 4.947953 10.947646 2.421763 8.973121 30 C 10.203594 5.203666 12.117464 2.791818 10.036463 31 C 11.465332 6.617548 13.394552 4.229876 11.154592 32 H 4.770391 4.231081 4.836000 5.697104 5.925030 33 H 3.246457 3.814678 6.102480 4.684913 3.888325 34 H 2.643254 4.438601 5.189350 5.964111 4.134463 35 H 6.320715 4.867875 5.699441 4.860000 6.509968 36 H 5.985841 5.798787 4.305960 6.373697 6.460860 37 H 6.875734 4.679306 5.931983 5.331535 7.535596 38 H 3.771416 5.620928 5.059967 5.619233 3.252219 39 H 4.683134 7.216719 3.372613 7.354124 4.242470 40 H 4.579180 8.521097 2.162894 9.984525 5.827210 41 H 5.644786 9.388118 2.141289 9.781824 5.304567 42 H 1.081180 6.856188 4.882320 8.266429 3.151920 43 H 7.552456 1.079887 9.794430 2.941806 8.485306 44 H 3.135258 8.549825 5.752522 8.770827 1.080467 45 H 9.158528 2.728227 11.316550 2.161789 9.692125 46 H 7.445101 4.029844 8.801547 2.146367 7.210271 47 H 10.962579 5.069661 13.168885 3.406335 11.133989 48 H 9.599529 5.890134 11.099449 3.406530 9.075974 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075786 7.530085 8.391201 33 H 5.786690 4.960739 6.884726 6.204617 7.063431 34 H 6.995803 6.429986 8.227362 7.750904 8.559105 35 H 6.180101 4.658289 7.120041 5.841379 6.973958 36 H 7.649644 6.346171 8.706526 7.581244 8.675794 37 H 6.462078 5.534659 7.555421 6.775224 7.690925 38 H 6.958608 5.260818 7.820169 6.350003 7.554613 39 H 8.744963 6.944584 9.631063 8.024003 9.310146 40 H 11.155500 10.227884 12.390988 11.559726 12.575297 41 H 11.162999 9.422673 12.094959 10.502518 11.794150 42 H 9.281076 8.591570 10.435907 9.826279 10.682631 43 H 2.917279 4.303908 4.247983 5.302286 5.277674 44 H 9.943448 8.441790 10.715186 9.332876 10.435080 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388727 3.331485 0.000000 34 H 9.937591 2.564116 1.782712 0.000000 35 H 8.222549 3.061683 4.264271 4.697652 0.000000 36 H 9.960122 2.503629 4.746091 4.523806 1.777639 37 H 9.003531 2.488679 4.907941 4.832003 1.774801 38 H 8.734650 4.038609 2.564730 3.506022 3.447965 39 H 10.467101 4.296946 4.513387 4.671071 3.444025 40 H 13.940334 4.520144 6.127557 4.696905 6.459972 41 H 12.944507 5.781690 6.577700 6.218657 5.487897 42 H 11.991158 4.678801 3.637619 2.535338 6.706581 43 H 6.619903 5.167466 4.629952 5.200454 5.930457 44 H 11.464960 6.865114 4.777784 5.186223 7.124154 45 H 4.587563 6.826805 5.993590 7.001223 6.635684 46 H 4.601497 5.589840 4.455388 5.929123 3.817648 47 H 2.673790 8.951767 7.780630 9.068273 8.134857 48 H 2.673132 8.066141 6.689251 8.290361 6.069911 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799587 0.000000 39 H 3.088050 4.628128 2.393978 0.000000 40 H 4.983739 6.205696 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207352 6.992183 4.582392 5.347783 4.209569 43 H 6.843344 5.656725 6.599108 8.271674 9.361423 44 H 7.147118 8.296638 3.769569 4.603992 6.602426 45 H 7.950000 6.661724 7.479981 9.249005 11.194646 46 H 5.529066 4.944621 4.338227 5.922147 9.465313 47 H 9.687199 8.461138 8.854978 10.690889 13.299186 48 H 7.836183 7.198857 6.441483 8.002401 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.430330 7.506897 0.000000 44 H 5.508099 4.168238 9.338734 0.000000 45 H 11.601068 9.305361 2.268897 10.390959 0.000000 46 H 8.400471 8.012707 4.772817 7.647654 4.294946 47 H 13.148237 11.264313 4.704696 11.663057 2.461865 48 H 10.447014 10.245239 6.322065 9.321063 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868952267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000574 -0.000003151 -0.000001983 2 9 0.000000397 -0.000002427 -0.000000323 3 9 -0.000000208 0.000001266 0.000000226 4 8 -0.000000259 0.000001423 0.000000622 5 7 -0.000000003 -0.000001142 0.000002959 6 7 0.000000197 -0.000000205 -0.000001438 7 7 -0.000000319 0.000000205 0.000003872 8 7 -0.000000136 -0.000001209 0.000005080 9 7 -0.000000343 0.000002766 -0.000000609 10 6 -0.000000010 -0.000000001 0.000000207 11 6 0.000000192 -0.000000426 -0.000001586 12 6 0.000000145 -0.000001402 0.000001404 13 6 -0.000000072 0.000000339 0.000000224 14 6 0.000000007 0.000001028 -0.000002769 15 6 0.000000102 -0.000001123 -0.000001586 16 6 0.000000152 -0.000000875 -0.000000110 17 6 -0.000000325 0.000001926 0.000000470 18 6 0.000000464 -0.000001097 -0.000001483 19 6 0.000000083 -0.000000614 -0.000000090 20 6 -0.000000393 0.000002252 0.000000470 21 6 0.000000126 -0.000002025 0.000003724 22 6 0.000000543 -0.000002737 -0.000001896 23 6 -0.000000166 0.000000961 0.000000269 24 6 0.000000043 -0.000000313 -0.000001386 25 6 -0.000000304 0.000000108 0.000005082 26 6 0.000000209 -0.000001142 -0.000001733 27 6 -0.000000123 0.000001327 -0.000000743 28 6 0.000000197 -0.000000356 -0.000001536 29 6 -0.000000326 0.000002132 -0.000000589 30 6 -0.000000123 0.000001282 -0.000000954 31 6 -0.000000366 0.000002076 -0.000000712 32 1 0.000000361 -0.000001419 -0.000002025 33 1 0.000000108 -0.000001425 0.000001577 34 1 0.000000350 -0.000002583 0.000000926 35 1 -0.000000158 0.000002010 -0.000002416 36 1 -0.000000058 0.000001482 -0.000002796 37 1 0.000000151 0.000000661 -0.000004050 38 1 -0.000000356 0.000001543 0.000001817 39 1 -0.000000491 0.000002908 0.000000660 40 1 0.000000276 -0.000001610 -0.000000267 41 1 -0.000000585 0.000003474 0.000000695 42 1 0.000000278 -0.000003145 0.000003255 43 1 0.000000709 -0.000003734 -0.000001877 44 1 -0.000000545 0.000001036 0.000006049 45 1 0.000000516 -0.000002417 -0.000002112 46 1 -0.000000260 0.000001985 -0.000000556 47 1 0.000000263 -0.000001015 -0.000001767 48 1 -0.000000515 0.000003403 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000040 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 75 158 DE= 1.64D-11 DEPred=-1.93D-12 R=-8.49D+00 Trust test=-8.49D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00151 0.00291 0.00410 0.00535 0.00618 Eigenvalues --- 0.00701 0.00959 0.01353 0.01520 0.01545 Eigenvalues --- 0.01642 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02320 0.02501 Eigenvalues --- 0.02532 0.02769 0.02808 0.03078 0.04131 Eigenvalues --- 0.04917 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05866 0.06956 0.07134 0.07372 Eigenvalues --- 0.07893 0.08510 0.08806 0.09290 0.12409 Eigenvalues --- 0.14715 0.15020 0.15483 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16059 0.16099 0.16357 0.17300 Eigenvalues --- 0.17717 0.19691 0.20889 0.21308 0.22044 Eigenvalues --- 0.22520 0.22752 0.23321 0.23935 0.24134 Eigenvalues --- 0.24308 0.24619 0.24931 0.24986 0.25244 Eigenvalues --- 0.25328 0.25881 0.25999 0.27163 0.28045 Eigenvalues --- 0.28585 0.29233 0.29772 0.31174 0.31779 Eigenvalues --- 0.32723 0.33950 0.34197 0.34317 0.34574 Eigenvalues --- 0.34580 0.34684 0.34809 0.35234 0.35324 Eigenvalues --- 0.35474 0.35538 0.35567 0.35603 0.35663 Eigenvalues --- 0.35725 0.35776 0.36005 0.36112 0.36561 Eigenvalues --- 0.37059 0.40558 0.41364 0.42376 0.42680 Eigenvalues --- 0.43167 0.43574 0.44621 0.45950 0.46440 Eigenvalues --- 0.46847 0.47151 0.47369 0.47592 0.47685 Eigenvalues --- 0.48124 0.49888 0.50206 0.50591 0.52678 Eigenvalues --- 0.52929 0.53340 0.55079 0.56583 0.60952 Eigenvalues --- 0.64006 0.67539 1.30356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.39921419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51069003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 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0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00001 -0.00001 3.12639 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 -0.00000 -0.00000 -0.81804 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 0.00000 0.00000 0.00001 0.00001 3.02889 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02037 D11 1.05646 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-0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.921920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554365 2.612634 2 9 0 -3.554111 -0.918755 1.742606 3 9 0 -6.940536 -0.985313 -1.485663 4 8 0 -0.784113 0.303311 -1.225320 5 7 0 -2.199484 2.004274 0.782235 6 7 0 1.568152 -1.038732 0.239124 7 7 0 -1.991299 2.741565 -0.328088 8 7 0 -3.824364 3.467300 0.764407 9 7 0 8.693702 0.786768 -1.728510 10 6 0 -1.506141 -0.181082 -0.119016 11 6 0 -0.868128 -1.540052 0.288647 12 6 0 -1.384174 0.833190 1.043654 13 6 0 -2.976524 -0.398005 -0.489639 14 6 0 -0.782418 -2.491873 -0.907127 15 6 0 0.497505 -1.352335 0.898690 16 6 0 -3.934371 -0.761376 0.455048 17 6 0 -3.421651 -0.240920 -1.802850 18 6 0 2.667403 -0.934157 1.067764 19 6 0 -5.270291 -0.964703 0.156682 20 6 0 -4.753933 -0.436120 -2.156034 21 6 0 -3.301382 2.439536 1.411858 22 6 0 2.413738 -1.175996 2.390439 23 6 0 -5.653374 -0.794702 -1.165180 24 6 0 3.972001 -0.574260 0.481012 25 6 0 -2.989405 3.607829 -0.294034 26 6 0 5.156456 -0.667371 1.223884 27 6 0 4.031433 -0.129728 -0.846007 28 6 0 6.373285 -0.316179 0.661435 29 6 0 5.243944 0.222464 -1.419600 30 6 0 6.418304 0.131028 -0.664595 31 6 0 7.678721 0.494267 -1.254016 32 1 0 -1.521190 -1.971794 1.054368 33 1 0 -0.339219 1.142145 1.125819 34 1 0 -1.713637 0.407258 1.991255 35 1 0 -0.121856 -2.073018 -1.666941 36 1 0 -1.771671 -2.650005 -1.342597 37 1 0 -0.383960 -3.456946 -0.587144 38 1 0 -1.023639 1.239225 -1.344000 39 1 0 -2.696357 0.033117 -2.559917 40 1 0 -5.980225 -1.242359 0.925485 41 1 0 -5.096623 -0.315174 -3.176449 42 1 0 -3.668958 1.986834 2.322297 43 1 0 3.092689 -1.145313 3.229630 44 1 0 -3.111391 4.364565 -1.055531 45 1 0 5.134165 -1.028246 2.246402 46 1 0 3.113977 -0.062318 -1.418620 47 1 0 7.288028 -0.391384 1.238399 48 1 0 5.287280 0.568724 -2.446115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533261 4.239684 6.295227 0.000000 5 N 4.974399 3.361759 6.046368 2.987779 0.000000 6 N 2.561299 5.339703 8.681908 3.078771 4.873390 7 N 5.886113 4.486435 6.302742 2.864857 1.348984 8 N 7.043139 4.501931 5.882100 4.817983 2.186549 9 N 9.345890 12.843924 15.736221 9.503468 11.244894 10 C 3.802848 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116811 6.350595 2.386870 3.818165 12 C 3.569201 2.875148 6.370052 2.406053 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827083 14 C 3.953735 4.144643 6.366070 2.813238 5.007729 15 C 1.744949 4.161223 7.819482 2.982470 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281114 17 C 6.218363 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258025 9.941584 4.324641 5.692318 19 C 6.533482 2.337207 2.342529 4.862467 4.316943 20 C 7.371677 4.107542 2.352072 4.143967 4.595015 21 C 5.818012 3.383989 5.776562 4.225495 1.341662 22 C 1.715563 6.008418 10.127338 5.048596 5.829430 23 C 7.477918 3.588525 1.340086 4.991888 4.853457 24 C 3.981456 7.638892 11.095957 5.128579 6.695282 25 C 7.008517 4.995674 6.174818 4.080495 2.086557 26 C 4.699586 8.729619 12.400805 6.498553 7.838533 27 C 4.972449 8.053817 11.023851 4.849834 6.784501 28 C 6.074763 10.004260 13.502430 7.427783 8.882086 29 C 6.290033 9.418476 12.244372 6.031729 7.964141 30 C 6.756560 10.312406 13.430524 7.226265 8.936925 31 C 8.190391 11.711230 14.695765 8.465037 10.198303 32 H 2.790083 2.390676 6.065824 3.303992 4.042679 33 H 3.267969 3.868238 7.411026 2.535632 2.078918 34 H 3.213941 2.281991 6.430295 3.349803 2.061125 35 H 4.399211 4.973702 6.907269 2.506104 5.190309 36 H 4.819703 3.961413 5.432204 3.116264 5.134223 37 H 3.893092 4.681881 7.064347 3.834961 5.915762 38 H 5.159796 4.537323 6.322841 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347516 3.911818 40 H 6.950559 2.580394 2.608047 5.832207 4.985494 41 H 8.324262 5.190448 2.589954 4.773590 5.426272 42 H 5.674319 2.965076 5.834161 4.872593 2.128720 43 H 2.451874 6.814875 11.087164 6.080682 6.626970 44 H 7.964922 5.994918 6.593069 4.683891 3.127289 45 H 4.425599 8.703559 12.638376 6.989414 8.069842 46 H 4.903149 7.429013 10.097012 3.919969 6.111255 47 H 6.776312 10.866662 14.499149 8.468293 9.795925 48 H 7.116028 9.895867 12.363535 6.198596 8.278567 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614295 10.952244 13.042310 0.000000 10 C 3.211714 2.970009 4.411947 10.371307 0.000000 11 C 2.487817 4.469242 5.834316 10.045477 1.555651 12 C 3.587142 2.427380 3.601533 10.452302 1.547716 13 C 4.647118 3.294491 4.151150 11.795451 1.531810 14 C 2.991770 5.402366 6.896318 10.060865 2.546497 15 C 1.296017 4.945619 6.474987 8.868799 2.534198 16 C 5.513738 4.081597 4.241404 12.908637 2.561756 17 C 5.450165 3.621608 4.528121 12.159089 2.551089 18 C 1.380554 6.096133 7.849069 6.862726 4.403866 19 C 6.839340 4.972245 4.701349 14.199109 3.854723 20 C 6.787392 4.590340 4.962838 13.509890 3.842218 21 C 6.098033 2.198852 1.322498 12.509020 3.526202 22 C 2.315602 6.491689 7.944689 7.762482 4.759483 23 C 7.360846 5.159137 5.023270 14.444963 4.320940 24 C 2.460231 6.870974 8.786229 5.387842 5.524914 25 C 6.530399 1.322039 1.355434 12.104176 4.072658 26 C 3.739463 8.069688 9.897563 4.831486 6.813961 27 C 2.841048 6.692224 8.788947 4.832755 5.585328 28 C 4.877472 8.960760 10.877378 3.508940 7.919136 29 C 4.225332 7.738605 9.875882 3.509230 6.886074 30 C 5.070406 8.811899 10.866692 2.596025 7.949334 31 C 6.474458 9.970807 12.051304 1.157967 9.279333 32 H 3.328552 4.934363 5.913749 10.940662 2.140959 33 H 3.029937 2.720544 4.205139 9.479828 2.159224 34 H 3.991364 3.302339 3.914611 11.058633 2.200555 35 H 2.749357 5.335500 7.093316 9.268022 2.809224 36 H 4.031434 5.490583 6.787815 11.021995 2.768256 37 H 3.215777 6.408759 7.849092 10.085424 3.494241 38 H 3.796413 2.055595 4.153764 9.735465 1.936663 39 H 5.212440 3.579645 4.910920 11.445203 2.724058 40 H 7.582253 5.775347 5.182140 15.049424 4.715371 41 H 7.523889 5.205752 5.608573 13.909847 4.717778 42 H 6.396951 3.226252 2.154751 13.064630 3.916330 43 H 3.358377 7.322030 8.671744 7.725765 5.769958 44 H 7.264288 2.101882 2.150719 12.353694 4.910885 45 H 4.092153 8.462370 10.132200 5.636001 7.099757 46 H 2.468010 5.925780 8.084824 5.652460 4.800893 47 H 5.842482 9.918426 11.772823 3.488052 8.900799 48 H 4.860693 7.885746 10.086191 3.488009 7.219984 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530298 0.000000 14 C 1.530746 3.901756 3.061483 0.000000 15 C 1.507429 2.887602 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845120 4.493058 17 C 3.547194 3.661641 1.395470 3.582550 4.888082 18 C 3.670709 4.420336 5.879360 4.269418 2.216284 19 C 4.441563 4.372762 2.449539 4.858491 5.828233 20 C 4.721718 4.817098 2.436700 4.643148 6.143972 21 C 4.797859 2.528163 3.431161 6.003471 5.391954 22 C 3.914168 4.502754 6.160767 4.777121 2.434823 23 C 5.056455 5.074943 2.789130 5.164609 6.511821 24 C 4.939292 5.566515 7.018207 5.311184 3.584966 25 C 5.598215 3.473442 4.010628 6.515600 6.179349 26 C 6.158884 6.712973 8.315894 6.568123 4.720250 27 C 5.223232 5.816084 7.022139 5.362521 4.126425 28 C 7.353564 7.851452 9.420754 7.641866 5.971156 29 C 6.586501 7.097362 8.296138 6.629275 5.512091 30 C 7.536131 8.018092 9.411338 7.667387 6.300801 31 C 8.920028 9.355759 10.719826 8.979323 7.721007 32 H 1.095088 2.808349 2.641735 2.159566 2.117332 33 H 2.859157 1.092765 3.455017 4.187526 2.640857 34 H 2.721355 1.089914 2.897960 4.203896 3.029688 35 H 2.159931 4.169750 3.512953 1.090458 2.735956 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227089 2.448621 2.687790 3.764324 3.749629 39 H 3.732506 3.917610 2.133169 3.573577 4.907361 40 H 5.160205 5.044359 3.426037 5.651278 6.478719 41 H 5.602444 5.736749 3.423540 5.338558 6.998337 42 H 4.941589 2.861129 3.751520 6.230578 5.525949 43 H 4.949067 5.360529 7.157289 5.826014 3.494442 44 H 6.457829 4.456509 4.797968 7.242712 7.037475 45 H 6.334214 6.884786 8.582913 6.862426 4.839419 46 H 4.577731 5.205583 6.170081 4.620201 3.725587 47 H 8.291221 8.760399 10.408996 8.610891 6.866589 48 H 7.057968 7.533706 8.547094 6.969718 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767391 0.000000 19 C 1.383852 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400294 4.187321 6.864881 4.128064 4.807199 22 C 6.649521 7.246365 1.368321 8.004912 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908629 7.745530 1.475053 9.256219 9.116744 25 C 4.532553 4.156469 7.381301 5.129682 4.788960 26 C 9.123765 9.106421 2.508174 10.485436 10.473449 27 C 8.096034 7.515077 2.483990 9.392797 8.887784 28 C 10.319330 10.100453 3.778963 11.672541 11.479003 29 C 9.419327 8.686434 3.763418 10.697811 10.046572 30 C 10.451214 9.912552 4.266726 11.768533 11.285608 31 C 11.805145 11.138222 5.704768 13.107081 12.500006 32 H 2.765454 3.843354 4.315226 3.984448 4.807869 33 H 4.122917 4.471170 3.654336 5.449175 5.722865 34 H 2.942329 4.211019 4.673942 4.230570 5.211017 35 H 4.556151 3.776732 4.068855 5.573180 4.937082 36 H 3.387583 2.956005 5.334730 4.162742 3.802218 37 H 4.577956 4.587846 4.291153 5.535411 5.539266 38 H 3.963754 2.855142 4.915687 5.014319 4.169086 39 H 3.354685 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333125 4.694772 7.089112 3.995713 5.206085 43 H 7.564739 8.281329 2.213396 8.911513 9.543470 44 H 5.406887 4.676028 8.122764 5.876344 5.191881 45 H 9.247622 9.498332 2.735499 10.612429 10.840043 46 H 7.326563 6.549349 2.672384 8.578568 7.911228 47 H 11.255789 11.134140 4.655524 12.617852 12.511316 48 H 9.758318 8.770108 4.633546 10.981268 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757445 8.824177 0.000000 24 C 7.927896 2.536964 9.767619 0.000000 25 C 2.091006 7.699696 5.218994 8.157925 0.000000 26 C 9.012393 3.023583 11.071416 1.401236 9.323973 27 C 8.091307 3.766457 9.712855 1.400757 7.972840 28 C 10.087431 4.405310 12.173990 2.421843 10.196603 29 C 9.271200 4.947945 10.947643 2.421762 8.973050 30 C 10.203586 5.203662 12.117465 2.791817 10.036456 31 C 11.465322 6.617544 13.394554 4.229875 11.154584 32 H 4.770399 4.231080 4.835998 5.697103 5.925034 33 H 3.246452 3.814684 6.102482 4.684916 3.888324 34 H 2.643253 4.438610 5.189346 5.964117 4.134463 35 H 6.320722 4.867877 5.699433 4.860005 6.509972 36 H 5.985855 5.798785 4.305955 6.373699 6.460871 37 H 6.875744 4.679300 5.931980 5.331532 7.535602 38 H 3.771421 5.620933 5.059968 5.619236 3.252223 39 H 4.683151 7.216720 3.372613 7.354125 4.242484 40 H 4.579204 8.521098 2.162894 9.984524 5.827226 41 H 5.644810 9.388119 2.141290 9.781824 5.304587 42 H 1.081180 6.856189 4.882350 8.266426 3.151920 43 H 7.552455 1.079888 9.794432 2.941802 8.485307 44 H 3.135258 8.549829 5.752541 8.770827 1.080467 45 H 9.158625 2.728241 11.316555 2.161788 9.692233 46 H 7.444979 4.029832 8.801537 2.146367 7.210128 47 H 10.962655 5.069667 13.168893 3.406335 11.134078 48 H 9.599427 5.890123 11.099443 3.406529 9.075854 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805969 6.151118 8.075778 7.530094 8.391201 33 H 5.786744 4.960681 6.884771 6.204569 7.063431 34 H 6.995846 6.429948 8.227398 7.750872 8.559106 35 H 6.180073 4.658339 7.120020 5.841423 6.973967 36 H 7.649615 6.346213 8.706503 7.581283 8.675801 37 H 6.462025 5.534717 7.555378 6.775274 7.690927 38 H 6.958643 5.260778 7.820200 6.349969 7.554615 39 H 8.744971 6.944578 9.631071 8.023999 9.310149 40 H 11.155506 10.227875 12.390994 11.559719 12.575296 41 H 11.163001 9.422672 12.094963 10.502518 11.794153 42 H 9.281123 8.591508 10.435946 9.826221 10.682621 43 H 2.917290 4.303891 4.247988 5.302269 5.277666 44 H 9.943511 8.441712 10.715242 9.332801 10.435074 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083585 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388726 3.331482 0.000000 34 H 9.937593 2.564114 1.782712 0.000000 35 H 8.222559 3.061683 4.264273 4.697652 0.000000 36 H 9.960131 2.503627 4.746093 4.523803 1.777639 37 H 9.003534 2.488680 4.907940 4.832003 1.774800 38 H 8.734651 4.038609 2.564734 3.506023 3.447964 39 H 10.467105 4.296945 4.513390 4.671069 3.444019 40 H 13.940334 4.520141 6.127556 4.696901 6.459965 41 H 12.944511 5.781688 6.577703 6.218655 5.487889 42 H 11.991147 4.678812 3.637612 2.535336 6.706590 43 H 6.619895 5.167467 4.629955 5.200463 5.930460 44 H 11.464952 6.865119 4.777784 5.186223 7.124157 45 H 4.587564 6.826783 5.993683 7.001296 6.635628 46 H 4.601497 5.589860 4.455274 5.929048 3.817747 47 H 2.673790 8.951754 7.780700 9.068329 8.134820 48 H 2.673132 8.066156 6.689171 8.290305 6.069981 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799587 0.000000 39 H 3.088051 4.628126 2.393979 0.000000 40 H 4.983733 6.205693 5.989705 4.955669 0.000000 41 H 4.457550 6.227713 4.728977 2.502537 4.297242 42 H 6.207368 6.992195 4.582397 5.347800 4.209599 43 H 6.843343 5.656722 6.599111 8.271675 9.361424 44 H 7.147129 8.296644 3.769572 4.604006 6.602442 45 H 7.949942 6.661626 7.480037 9.249014 11.194656 46 H 5.529146 4.944736 4.338139 5.922132 9.465297 47 H 9.687159 8.461069 8.855026 10.690901 13.299196 48 H 7.836246 7.198941 6.441423 8.002393 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129736 0.000000 43 H 10.430331 7.506895 0.000000 44 H 5.508121 4.168238 9.338736 0.000000 45 H 11.601068 9.305452 2.268935 10.391071 0.000000 46 H 8.400467 8.012596 4.772794 7.647506 4.294946 47 H 13.148242 11.264382 4.704709 11.663151 2.461868 48 H 10.447014 10.245144 6.322044 9.320934 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9861666470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000624 -0.000003202 -0.000002136 2 9 0.000000409 -0.000002415 -0.000000340 3 9 -0.000000153 0.000001264 0.000000287 4 8 -0.000000262 0.000001452 0.000000623 5 7 0.000000277 -0.000001044 0.000003118 6 7 0.000000276 -0.000000088 -0.000001575 7 7 -0.000000130 0.000000118 0.000003742 8 7 -0.000000163 -0.000001297 0.000004974 9 7 -0.000000440 0.000002712 -0.000000588 10 6 -0.000000060 -0.000000061 0.000000214 11 6 0.000000114 -0.000000381 -0.000001685 12 6 -0.000000038 -0.000001375 0.000001434 13 6 -0.000000019 0.000000440 -0.000000154 14 6 0.000000038 0.000000936 -0.000002870 15 6 0.000000344 -0.000001143 -0.000001240 16 6 -0.000000137 -0.000000936 0.000000095 17 6 -0.000000221 0.000001910 0.000000574 18 6 -0.000000152 -0.000001193 -0.000001733 19 6 0.000000357 -0.000000613 0.000000161 20 6 -0.000000514 0.000002217 0.000000557 21 6 -0.000000036 -0.000002139 0.000003642 22 6 0.000000638 -0.000002810 -0.000001567 23 6 -0.000000211 0.000001041 -0.000000110 24 6 0.000000253 -0.000000285 -0.000001314 25 6 -0.000000518 0.000000200 0.000005315 26 6 0.000000468 -0.000001102 -0.000001632 27 6 -0.000000215 0.000001342 -0.000001002 28 6 -0.000000016 -0.000000420 -0.000001264 29 6 -0.000000264 0.000002073 -0.000000597 30 6 -0.000000113 0.000001306 -0.000001143 31 6 -0.000000234 0.000002187 -0.000000712 32 1 0.000000359 -0.000001415 -0.000001988 33 1 0.000000149 -0.000001460 0.000001500 34 1 0.000000389 -0.000002557 0.000000959 35 1 -0.000000157 0.000002028 -0.000002377 36 1 -0.000000034 0.000001502 -0.000002778 37 1 0.000000129 0.000000692 -0.000004034 38 1 -0.000000388 0.000001530 0.000001832 39 1 -0.000000477 0.000002911 0.000000686 40 1 0.000000216 -0.000001611 -0.000000284 41 1 -0.000000585 0.000003482 0.000000688 42 1 0.000000318 -0.000003060 0.000003255 43 1 0.000000689 -0.000003747 -0.000001880 44 1 -0.000000508 0.000001023 0.000006025 45 1 0.000000493 -0.000002329 -0.000002141 46 1 -0.000000255 0.000001914 -0.000000555 47 1 0.000000284 -0.000000950 -0.000001741 48 1 -0.000000526 0.000003354 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006025 RMS 0.000001656 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 0.000000060 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 75 159 DE= 1.00D-11 DEPred=-3.92D-11 R=-2.55D-01 Trust test=-2.55D-01 RLast= 2.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00190 0.00294 0.00410 0.00537 0.00619 Eigenvalues --- 0.00701 0.00958 0.01354 0.01520 0.01544 Eigenvalues --- 0.01642 0.01844 0.01959 0.02090 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02320 0.02501 Eigenvalues --- 0.02531 0.02769 0.02809 0.03088 0.04130 Eigenvalues --- 0.04916 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05867 0.06954 0.07135 0.07374 Eigenvalues --- 0.07891 0.08509 0.08798 0.09289 0.12410 Eigenvalues --- 0.14707 0.15000 0.15483 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16356 0.17298 Eigenvalues --- 0.17706 0.19667 0.20890 0.21304 0.22044 Eigenvalues --- 0.22522 0.22753 0.23321 0.23936 0.24135 Eigenvalues --- 0.24306 0.24619 0.24931 0.24986 0.25245 Eigenvalues --- 0.25328 0.25880 0.25999 0.27163 0.28043 Eigenvalues --- 0.28566 0.29228 0.29768 0.31173 0.31769 Eigenvalues --- 0.32717 0.33948 0.34196 0.34315 0.34573 Eigenvalues --- 0.34580 0.34685 0.34807 0.35226 0.35328 Eigenvalues --- 0.35474 0.35538 0.35564 0.35601 0.35663 Eigenvalues --- 0.35725 0.35776 0.36005 0.36112 0.36554 Eigenvalues --- 0.37054 0.40548 0.41315 0.42372 0.42664 Eigenvalues --- 0.43165 0.43568 0.44622 0.45948 0.46443 Eigenvalues --- 0.46848 0.47145 0.47371 0.47594 0.47684 Eigenvalues --- 0.48125 0.49892 0.50185 0.50575 0.52680 Eigenvalues --- 0.52928 0.53341 0.55079 0.56583 0.60941 Eigenvalues --- 0.64004 0.67491 1.30349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.05543430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43567 0.56433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53240 R5 2.65899 -0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.978459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554386 2.612626 2 9 0 -3.554109 -0.918759 1.742604 3 9 0 -6.940539 -0.985292 -1.485660 4 8 0 -0.784112 0.303315 -1.225320 5 7 0 -2.199478 2.004270 0.782246 6 7 0 1.568152 -1.038735 0.239120 7 7 0 -1.991292 2.741568 -0.328073 8 7 0 -3.824367 3.467285 0.764417 9 7 0 8.693700 0.786775 -1.728509 10 6 0 -1.506140 -0.181082 -0.119017 11 6 0 -0.868128 -1.540056 0.288639 12 6 0 -1.384168 0.833184 1.043658 13 6 0 -2.976524 -0.398000 -0.489639 14 6 0 -0.782419 -2.491869 -0.907141 15 6 0 0.497504 -1.352344 0.898684 16 6 0 -3.934370 -0.761373 0.455048 17 6 0 -3.421652 -0.240907 -1.802849 18 6 0 2.667402 -0.934164 1.067761 19 6 0 -5.270291 -0.964695 0.156683 20 6 0 -4.753935 -0.436102 -2.156032 21 6 0 -3.301382 2.439521 1.411865 22 6 0 2.413737 -1.176013 2.390435 23 6 0 -5.653375 -0.794685 -1.165178 24 6 0 3.972000 -0.574263 0.481010 25 6 0 -2.989404 3.607825 -0.294018 26 6 0 5.156448 -0.667313 1.223903 27 6 0 4.031440 -0.129788 -0.846027 28 6 0 6.373276 -0.316118 0.661454 29 6 0 5.243951 0.222405 -1.419620 30 6 0 6.418303 0.131029 -0.664595 31 6 0 7.678720 0.494272 -1.254016 32 1 0 -1.521191 -1.971801 1.054357 33 1 0 -0.339213 1.142137 1.125820 34 1 0 -1.713628 0.407248 1.991259 35 1 0 -0.121854 -2.073012 -1.666951 36 1 0 -1.771671 -2.649996 -1.342614 37 1 0 -0.383965 -3.456946 -0.587163 38 1 0 -1.023636 1.239230 -1.343994 39 1 0 -2.696358 0.033132 -2.559915 40 1 0 -5.980225 -1.242352 0.925485 41 1 0 -5.096625 -0.315150 -3.176446 42 1 0 -3.668960 1.986813 2.322300 43 1 0 3.092687 -1.145340 3.229626 44 1 0 -3.111390 4.364565 -1.055513 45 1 0 5.134151 -1.028138 2.246438 46 1 0 3.113990 -0.062425 -1.418656 47 1 0 7.288013 -0.391275 1.238435 48 1 0 5.287293 0.568620 -2.446150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533263 4.239684 6.295226 0.000000 5 N 4.974400 3.361757 6.046366 2.987779 0.000000 6 N 2.561299 5.339701 8.681908 3.078771 4.873386 7 N 5.886115 4.486434 6.302740 2.864858 1.348984 8 N 7.043141 4.501918 5.882075 4.817977 2.186549 9 N 9.345891 12.843920 15.736219 9.503465 11.244887 10 C 3.802849 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818165 12 C 3.569202 2.875147 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827082 14 C 3.953734 4.144646 6.366074 2.813236 5.007729 15 C 1.744948 4.161222 7.819482 2.982472 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218363 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258022 9.941584 4.324641 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595013 21 C 5.818013 3.383977 5.776544 4.225490 1.341662 22 C 1.715563 6.008414 10.127337 5.048597 5.829426 23 C 7.477918 3.588525 1.340086 4.991888 4.853454 24 C 3.981456 7.638888 11.095956 5.128578 6.695275 25 C 7.008519 4.995666 6.174804 4.080492 2.086557 26 C 4.699586 8.729609 12.400803 6.498543 7.838498 27 C 4.972451 8.053821 11.023853 4.849844 6.784528 28 C 6.074763 10.004250 13.502427 7.427773 8.882054 29 C 6.290035 9.418480 12.244373 6.031736 7.964162 30 C 6.756561 10.312403 13.430524 7.226263 8.936919 31 C 8.190393 11.711226 14.695764 8.465035 10.198296 32 H 2.790083 2.390677 6.065823 3.303992 4.042679 33 H 3.267973 3.868239 7.411025 2.535629 2.078918 34 H 3.213938 2.281993 6.430297 3.349803 2.061125 35 H 4.399208 4.973705 6.907276 2.506104 5.190310 36 H 4.819703 3.961419 5.432209 3.116260 5.134222 37 H 3.893091 4.681882 7.064349 3.834961 5.915762 38 H 5.159798 4.537322 6.322839 0.973340 2.547310 39 H 6.417858 4.489265 4.494917 2.347515 3.911818 40 H 6.950558 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426271 42 H 5.674319 2.965061 5.834140 4.872588 2.128720 43 H 2.451873 6.814871 11.087162 6.080684 6.626969 44 H 7.964924 5.994911 6.593054 4.683887 3.127289 45 H 4.425598 8.703543 12.638375 6.989399 8.069787 46 H 4.903152 7.429025 10.097016 3.919993 6.111312 47 H 6.776311 10.866647 14.499146 8.468279 9.795878 48 H 7.116031 9.895875 12.363537 6.198610 8.278609 6 7 8 9 10 6 N 0.000000 7 N 5.223221 0.000000 8 N 7.046944 2.253966 0.000000 9 N 7.614295 10.952236 13.042308 0.000000 10 C 3.211713 2.970010 4.411940 10.371304 0.000000 11 C 2.487817 4.469243 5.834310 10.045476 1.555651 12 C 3.587138 2.427380 3.601532 10.452296 1.547717 13 C 4.647118 3.294491 4.151135 11.795448 1.531810 14 C 2.991771 5.402366 6.896309 10.060864 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513738 4.081596 4.241387 12.908634 2.561756 17 C 5.450166 3.621609 4.528103 12.159087 2.551089 18 C 1.380554 6.096128 7.849066 6.862727 4.403864 19 C 6.839340 4.972243 4.701328 14.199106 3.854723 20 C 6.787393 4.590340 4.962816 13.509889 3.842218 21 C 6.098029 2.198852 1.322498 12.509017 3.526196 22 C 2.315602 6.491687 7.944689 7.762485 4.759482 23 C 7.360846 5.159136 5.023246 14.444961 4.320940 24 C 2.460231 6.870968 8.786226 5.387842 5.524911 25 C 6.530396 1.322039 1.355434 12.104172 4.072655 26 C 3.739468 8.069652 9.897528 4.831486 6.813951 27 C 2.841042 6.692254 8.788980 4.832755 5.585335 28 C 4.877475 8.960725 10.877346 3.508941 7.919126 29 C 4.225328 7.738630 9.875913 3.509230 6.886080 30 C 5.070406 8.811892 10.866691 2.596025 7.949331 31 C 6.474458 9.970799 12.051302 1.157967 9.279330 32 H 3.328552 4.934364 5.913742 10.940662 2.140959 33 H 3.029931 2.720542 4.205143 9.479820 2.159224 34 H 3.991358 3.302339 3.914612 11.058625 2.200556 35 H 2.749355 5.335501 7.093310 9.268018 2.809225 36 H 4.031434 5.490582 6.787803 11.021991 2.768254 37 H 3.215780 6.408759 7.849083 10.085427 3.494241 38 H 3.796412 2.055596 4.153760 9.735460 1.936663 39 H 5.212441 3.579646 4.910906 11.445201 2.724058 40 H 7.582252 5.775346 5.182118 15.049422 4.715371 41 H 7.523890 5.205751 5.608551 13.909846 4.717778 42 H 6.396946 3.226252 2.154750 13.064628 3.916324 43 H 3.358377 7.322029 8.671748 7.725770 5.769958 44 H 7.264285 2.101882 2.150719 12.353690 4.910881 45 H 4.092161 8.462312 10.132140 5.636000 7.099742 46 H 2.467999 5.925846 8.084891 5.652460 4.800911 47 H 5.842486 9.918374 11.772773 3.488052 8.900785 48 H 4.860687 7.885794 10.086245 3.488010 7.219995 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845123 4.493058 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441563 4.372762 2.449539 4.858495 5.828233 20 C 4.721718 4.817098 2.436700 4.643151 6.143973 21 C 4.797853 2.528162 3.431148 6.003464 5.391951 22 C 3.914168 4.502750 6.160766 4.777121 2.434823 23 C 5.056456 5.074943 2.789130 5.164613 6.511822 24 C 4.939292 5.566509 7.018206 5.311184 3.584966 25 C 5.598212 3.473441 4.010620 6.515595 6.179348 26 C 6.158889 6.712945 8.315887 6.568142 4.720253 27 C 5.223226 5.816102 7.022144 5.362499 4.126422 28 C 7.353567 7.851427 9.420747 7.641881 5.971158 29 C 6.586496 7.097376 8.296141 6.629257 5.512088 30 C 7.536130 8.018086 9.411336 7.667387 6.300801 31 C 8.920027 9.355752 10.719824 8.979322 7.721008 32 H 1.095088 2.808350 2.641735 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897962 4.203897 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764323 3.749630 39 H 3.732506 3.917610 2.133169 3.573578 4.907362 40 H 5.160207 5.044359 3.426037 5.651283 6.478719 41 H 5.602445 5.736749 3.423540 5.338561 6.998338 42 H 4.941583 2.861129 3.751507 6.230570 5.525946 43 H 4.949067 5.360527 7.157288 5.826013 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037474 45 H 6.334224 6.884743 8.582903 6.862460 4.839426 46 H 4.577720 5.205625 6.170092 4.620157 3.725581 47 H 8.291227 8.760363 10.408986 8.610915 6.866592 48 H 7.057959 7.533734 8.547101 6.969687 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767391 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400279 4.187308 6.864877 4.128047 4.807183 22 C 6.649520 7.246365 1.368321 8.004910 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908627 7.745530 1.475053 9.256218 9.116745 25 C 4.532544 4.156458 7.381298 5.129670 4.788947 26 C 9.123758 9.106417 2.508175 10.485431 10.473448 27 C 8.096038 7.515080 2.483990 9.392800 8.887787 28 C 10.319323 10.100448 3.778964 11.672536 11.479000 29 C 9.419330 8.686437 3.763419 10.697813 10.046574 30 C 10.451212 9.912551 4.266727 11.768531 11.285607 31 C 11.805143 11.138220 5.704768 13.107079 12.500005 32 H 2.765455 3.843354 4.315226 3.984448 4.807868 33 H 4.122917 4.471168 3.654330 5.449174 5.722864 34 H 2.942332 4.211021 4.673934 4.230573 5.211020 35 H 4.556156 3.776738 4.068853 5.573187 4.937090 36 H 3.387588 2.956005 5.334730 4.162748 3.802220 37 H 4.577957 4.587847 4.291158 5.535413 5.539268 38 H 3.963753 2.855141 4.915685 5.014318 4.169085 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333107 4.694758 7.089108 3.995692 5.206068 43 H 7.564737 8.281329 2.213397 8.911510 9.543470 44 H 5.406878 4.676018 8.122761 5.876332 5.191868 45 H 9.247611 9.498327 2.735501 10.612422 10.840041 46 H 7.326574 6.549357 2.672384 8.578575 7.911233 47 H 11.255779 11.134134 4.655524 12.617844 12.511312 48 H 9.758325 8.770113 4.633547 10.981273 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757427 8.824176 0.000000 24 C 7.927892 2.536965 9.767619 0.000000 25 C 2.091005 7.699696 5.218981 8.157921 0.000000 26 C 9.012360 3.023580 11.071413 1.401236 9.323936 27 C 8.091336 3.766462 9.712857 1.400757 7.972874 28 C 10.087402 4.405308 12.173986 2.421843 10.196569 29 C 9.271226 4.947949 10.947644 2.421763 8.973081 30 C 10.203583 5.203664 12.117464 2.791818 10.036453 31 C 11.465319 6.617546 13.394553 4.229876 11.154580 32 H 4.770393 4.231080 4.835998 5.697104 5.925031 33 H 3.246456 3.814682 6.102481 4.684908 3.888325 34 H 2.643254 4.438603 5.189349 5.964108 4.134463 35 H 6.320717 4.867874 5.699441 4.860003 6.509969 36 H 5.985846 5.798785 4.305960 6.373698 6.460863 37 H 6.875737 4.679303 5.931982 5.331537 7.535598 38 H 3.771417 5.620933 5.059967 5.619233 3.252220 39 H 4.683140 7.216721 3.372613 7.354125 4.242475 40 H 4.579188 8.521096 2.162894 9.984523 5.827214 41 H 5.644794 9.388119 2.141289 9.781825 5.304574 42 H 1.081180 6.856188 4.882329 8.266422 3.151920 43 H 7.552457 1.079888 9.794430 2.941804 8.485309 44 H 3.135258 8.549829 5.752528 8.770823 1.080467 45 H 9.158569 2.728233 11.316551 2.161789 9.692173 46 H 7.445038 4.029839 8.801542 2.146367 7.210199 47 H 10.962608 5.069663 13.168888 3.406335 11.134025 48 H 9.599473 5.890129 11.099446 3.406529 9.075910 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151113 8.075783 7.530089 8.391201 33 H 5.786710 4.960704 6.884740 6.204586 7.063423 34 H 6.995817 6.429962 8.227372 7.750882 8.559098 35 H 6.180088 4.658313 7.120032 5.841401 6.973963 36 H 7.649631 6.346191 8.706516 7.581263 8.675798 37 H 6.462057 5.534690 7.555405 6.775252 7.690930 38 H 6.958623 5.260796 7.820181 6.349984 7.554611 39 H 8.744967 6.944582 9.631067 8.024001 9.310148 40 H 11.155501 10.227879 12.390989 11.559721 12.575295 41 H 11.163001 9.422674 12.094962 10.502519 11.794153 42 H 9.281093 8.591535 10.435919 9.826245 10.682619 43 H 2.917284 4.303900 4.247985 5.302278 5.277670 44 H 9.943474 8.441748 10.715207 9.332834 10.435070 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388718 3.331485 0.000000 34 H 9.937584 2.564116 1.782712 0.000000 35 H 8.222554 3.061683 4.264270 4.697652 0.000000 36 H 9.960128 2.503629 4.746091 4.523806 1.777639 37 H 9.003538 2.488679 4.907940 4.832003 1.774801 38 H 8.734647 4.038609 2.564731 3.506022 3.447964 39 H 10.467104 4.296944 4.513388 4.671071 3.444024 40 H 13.940332 4.520142 6.127556 4.696904 6.459972 41 H 12.944510 5.781687 6.577701 6.218657 5.487897 42 H 11.991145 4.678805 3.637617 2.535338 6.706584 43 H 6.619899 5.167466 4.629955 5.200457 5.930456 44 H 11.464948 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826795 5.993629 7.001252 6.635658 46 H 4.601497 5.589849 4.455327 5.929082 3.817695 47 H 2.673790 8.951761 7.780656 9.068292 8.134840 48 H 2.673132 8.066148 6.689205 8.290327 6.069945 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088048 4.628126 2.393979 0.000000 40 H 4.983740 6.205696 5.989705 4.955669 0.000000 41 H 4.457552 6.227715 4.728976 2.502537 4.297242 42 H 6.207358 6.992187 4.582394 5.347789 4.209578 43 H 6.843343 5.656722 6.599113 8.271676 9.361422 44 H 7.147120 8.296639 3.769570 4.603997 6.602430 45 H 7.949974 6.661681 7.480007 9.249010 11.194649 46 H 5.529104 4.944678 4.338183 5.922141 9.465304 47 H 9.687182 8.461110 8.854998 10.690895 13.299189 48 H 7.836213 7.198901 6.441451 8.002398 11.899769 41 42 43 44 45 41 H 0.000000 42 H 6.129720 0.000000 43 H 10.430331 7.506897 0.000000 44 H 5.508107 4.168238 9.338739 0.000000 45 H 11.601069 9.305399 2.268914 10.391009 0.000000 46 H 8.400470 8.012649 4.772807 7.647579 4.294946 47 H 13.148240 11.264339 4.704702 11.663095 2.461867 48 H 10.447015 10.245187 6.322056 9.320995 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868006348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000593 -0.000003180 -0.000001960 2 9 0.000000401 -0.000002429 -0.000000318 3 9 -0.000000189 0.000001269 0.000000246 4 8 -0.000000253 0.000001428 0.000000620 5 7 0.000000084 -0.000001139 0.000003039 6 7 0.000000211 -0.000000169 -0.000001447 7 7 -0.000000254 0.000000198 0.000003781 8 7 -0.000000093 -0.000001260 0.000005039 9 7 -0.000000398 0.000002747 -0.000000588 10 6 -0.000000006 -0.000000016 0.000000194 11 6 0.000000135 -0.000000425 -0.000001622 12 6 0.000000105 -0.000001409 0.000001407 13 6 -0.000000049 0.000000372 0.000000123 14 6 0.000000015 0.000000997 -0.000002803 15 6 0.000000292 -0.000001095 -0.000001561 16 6 0.000000076 -0.000000897 -0.000000037 17 6 -0.000000321 0.000001922 0.000000466 18 6 0.000000149 -0.000001150 -0.000001593 19 6 0.000000138 -0.000000613 -0.000000027 20 6 -0.000000409 0.000002246 0.000000497 21 6 0.000000027 -0.000002002 0.000003687 22 6 0.000000581 -0.000002753 -0.000001783 23 6 -0.000000184 0.000000987 0.000000158 24 6 0.000000133 -0.000000313 -0.000001345 25 6 -0.000000412 0.000000148 0.000005192 26 6 0.000000338 -0.000001100 -0.000001696 27 6 -0.000000142 0.000001329 -0.000000877 28 6 0.000000120 -0.000000362 -0.000001464 29 6 -0.000000311 0.000002101 -0.000000591 30 6 -0.000000167 0.000001267 -0.000000958 31 6 -0.000000258 0.000002127 -0.000000748 32 1 0.000000353 -0.000001421 -0.000002008 33 1 0.000000128 -0.000001432 0.000001555 34 1 0.000000357 -0.000002583 0.000000943 35 1 -0.000000156 0.000002018 -0.000002401 36 1 -0.000000056 0.000001489 -0.000002792 37 1 0.000000144 0.000000669 -0.000004045 38 1 -0.000000372 0.000001541 0.000001830 39 1 -0.000000484 0.000002908 0.000000671 40 1 0.000000260 -0.000001610 -0.000000269 41 1 -0.000000584 0.000003476 0.000000695 42 1 0.000000296 -0.000003126 0.000003254 43 1 0.000000701 -0.000003740 -0.000001875 44 1 -0.000000528 0.000001021 0.000006049 45 1 0.000000503 -0.000002391 -0.000002117 46 1 -0.000000259 0.000001959 -0.000000548 47 1 0.000000262 -0.000000991 -0.000001762 48 1 -0.000000518 0.000003386 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001654 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 0.000000015 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 75 160 DE= -4.32D-11 DEPred=-3.98D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00169 0.00292 0.00410 0.00535 0.00618 Eigenvalues --- 0.00701 0.00959 0.01355 0.01520 0.01545 Eigenvalues --- 0.01642 0.01844 0.01960 0.02090 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02320 0.02501 Eigenvalues --- 0.02532 0.02769 0.02808 0.03083 0.04131 Eigenvalues --- 0.04917 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05866 0.06956 0.07134 0.07380 Eigenvalues --- 0.07893 0.08510 0.08807 0.09293 0.12412 Eigenvalues --- 0.14719 0.15025 0.15487 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16059 0.16099 0.16357 0.17300 Eigenvalues --- 0.17713 0.19685 0.20890 0.21330 0.22044 Eigenvalues --- 0.22523 0.22753 0.23322 0.23935 0.24135 Eigenvalues --- 0.24307 0.24619 0.24931 0.24987 0.25245 Eigenvalues --- 0.25328 0.25881 0.26000 0.27163 0.28045 Eigenvalues --- 0.28585 0.29230 0.29771 0.31173 0.31782 Eigenvalues --- 0.32722 0.33949 0.34197 0.34317 0.34574 Eigenvalues --- 0.34580 0.34685 0.34809 0.35232 0.35328 Eigenvalues --- 0.35474 0.35538 0.35567 0.35602 0.35663 Eigenvalues --- 0.35726 0.35776 0.36005 0.36112 0.36560 Eigenvalues --- 0.37057 0.40552 0.41358 0.42377 0.42679 Eigenvalues --- 0.43173 0.43576 0.44629 0.45950 0.46445 Eigenvalues --- 0.46847 0.47164 0.47371 0.47594 0.47688 Eigenvalues --- 0.48121 0.49892 0.50199 0.50620 0.52682 Eigenvalues --- 0.52928 0.53348 0.55079 0.56584 0.60963 Eigenvalues --- 0.64006 0.67532 1.30353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.70527436D-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= 1.69037006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 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0.00533 D86 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 -0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95575 0.00000 0.00000 0.00001 0.00001 -2.95574 D90 0.18595 0.00000 0.00000 0.00001 0.00001 0.18596 D91 0.19429 0.00000 0.00000 0.00001 0.00001 0.19430 D92 -2.94719 0.00000 0.00000 0.00001 0.00001 -2.94718 D93 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02161 0.00000 0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? 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=-5.929236D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554392 2.612625 2 9 0 -3.554107 -0.918754 1.742606 3 9 0 -6.940541 -0.985289 -1.485654 4 8 0 -0.784113 0.303311 -1.225323 5 7 0 -2.199473 2.004270 0.782242 6 7 0 1.568151 -1.038737 0.239120 7 7 0 -1.991289 2.741566 -0.328079 8 7 0 -3.824361 3.467287 0.764413 9 7 0 8.693697 0.786786 -1.728504 10 6 0 -1.506139 -0.181084 -0.119019 11 6 0 -0.868129 -1.540058 0.288639 12 6 0 -1.384165 0.833184 1.043654 13 6 0 -2.976524 -0.398001 -0.489639 14 6 0 -0.782420 -2.491873 -0.907140 15 6 0 0.497503 -1.352347 0.898683 16 6 0 -3.934370 -0.761371 0.455050 17 6 0 -3.421654 -0.240910 -1.802848 18 6 0 2.667400 -0.934166 1.067761 19 6 0 -5.270291 -0.964691 0.156687 20 6 0 -4.753938 -0.436104 -2.156030 21 6 0 -3.301376 2.439524 1.411862 22 6 0 2.413736 -1.176018 2.390434 23 6 0 -5.653377 -0.794684 -1.165174 24 6 0 3.971999 -0.574263 0.481011 25 6 0 -2.989399 3.607824 -0.294024 26 6 0 5.156447 -0.667320 1.223901 27 6 0 4.031438 -0.129778 -0.846023 28 6 0 6.373275 -0.316123 0.661454 29 6 0 5.243948 0.222417 -1.419615 30 6 0 6.418301 0.131035 -0.664593 31 6 0 7.678717 0.494280 -1.254012 32 1 0 -1.521193 -1.971802 1.054357 33 1 0 -0.339209 1.142136 1.125814 34 1 0 -1.713624 0.407250 1.991256 35 1 0 -0.121854 -2.073018 -1.666950 36 1 0 -1.771672 -2.649998 -1.342614 37 1 0 -0.383968 -3.456950 -0.587161 38 1 0 -1.023636 1.239225 -1.343999 39 1 0 -2.696360 0.033126 -2.559916 40 1 0 -5.980225 -1.242346 0.925490 41 1 0 -5.096629 -0.315153 -3.176443 42 1 0 -3.668953 1.986818 2.322299 43 1 0 3.092686 -1.145345 3.229626 44 1 0 -3.111386 4.364562 -1.055520 45 1 0 5.134151 -1.028153 2.246434 46 1 0 3.113987 -0.062410 -1.418650 47 1 0 7.288013 -0.391286 1.238432 48 1 0 5.287289 0.568640 -2.446142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533266 4.239684 6.295226 0.000000 5 N 4.974403 3.361756 6.046366 2.987779 0.000000 6 N 2.561299 5.339699 8.681909 3.078771 4.873383 7 N 5.886118 4.486433 6.302739 2.864858 1.348984 8 N 7.043143 4.501917 5.882076 4.817978 2.186549 9 N 9.345891 12.843916 15.736220 9.503464 11.244878 10 C 3.802850 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818165 12 C 3.569205 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953733 4.144648 6.366076 2.813236 5.007729 15 C 1.744948 4.161220 7.819482 2.982473 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258020 9.941583 4.324642 5.692310 19 C 6.533480 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595014 21 C 5.818015 3.383977 5.776545 4.225490 1.341662 22 C 1.715563 6.008412 10.127336 5.048599 5.829426 23 C 7.477917 3.588525 1.340086 4.991888 4.853455 24 C 3.981456 7.638885 11.095956 5.128578 6.695270 25 C 7.008522 4.995665 6.174803 4.080492 2.086557 26 C 4.699586 8.729606 12.400803 6.498544 7.838496 27 C 4.972451 8.053817 11.023853 4.849841 6.784516 28 C 6.074762 10.004248 13.502428 7.427774 8.882051 29 C 6.290035 9.418476 12.244374 6.031733 7.964150 30 C 6.756561 10.312399 13.430524 7.226262 8.936911 31 C 8.190392 11.711222 14.695765 8.465033 10.198286 32 H 2.790082 2.390677 6.065822 3.303992 4.042679 33 H 3.267977 3.868239 7.411025 2.535629 2.078918 34 H 3.213939 2.281993 6.430298 3.349803 2.061125 35 H 4.399207 4.973707 6.907280 2.506104 5.190310 36 H 4.819703 3.961422 5.432212 3.116258 5.134222 37 H 3.893089 4.681883 7.064350 3.834961 5.915762 38 H 5.159802 4.537322 6.322839 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911819 40 H 6.950556 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426271 42 H 5.674320 2.965061 5.834142 4.872589 2.128720 43 H 2.451873 6.814869 11.087161 6.080686 6.626969 44 H 7.964928 5.994910 6.593053 4.683888 3.127289 45 H 4.425598 8.703542 12.638374 6.989402 8.069789 46 H 4.903151 7.429020 10.097016 3.919988 6.111297 47 H 6.776311 10.866645 14.499146 8.468280 9.795876 48 H 7.116031 9.895870 12.363537 6.198606 8.278593 6 7 8 9 10 6 N 0.000000 7 N 5.223218 0.000000 8 N 7.046940 2.253966 0.000000 9 N 7.614295 10.952227 13.042297 0.000000 10 C 3.211712 2.970010 4.411940 10.371301 0.000000 11 C 2.487817 4.469242 5.834310 10.045476 1.555651 12 C 3.587134 2.427380 3.601532 10.452288 1.547717 13 C 4.647117 3.294491 4.151136 11.795447 1.531810 14 C 2.991772 5.402366 6.896310 10.060867 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513737 4.081595 4.241387 12.908632 2.561756 17 C 5.450166 3.621609 4.528105 12.159088 2.551089 18 C 1.380554 6.096127 7.849062 6.862727 4.403864 19 C 6.839339 4.972242 4.701327 14.199105 3.854723 20 C 6.787393 4.590339 4.962818 13.509890 3.842218 21 C 6.098025 2.198852 1.322498 12.509006 3.526196 22 C 2.315602 6.491688 7.944689 7.762484 4.759482 23 C 7.360847 5.159135 5.023246 14.444962 4.320940 24 C 2.460230 6.870964 8.786220 5.387842 5.524910 25 C 6.530393 1.322039 1.355434 12.104162 4.072655 26 C 3.739467 8.069651 9.897526 4.831486 6.813950 27 C 2.841043 6.692243 8.788968 4.832755 5.585331 28 C 4.877474 8.960723 10.877342 3.508941 7.919125 29 C 4.225328 7.738618 9.875899 3.509230 6.886076 30 C 5.070406 8.811885 10.866681 2.596025 7.949328 31 C 6.474458 9.970791 12.051291 1.157967 9.279327 32 H 3.328553 4.934364 5.913742 10.940662 2.140959 33 H 3.029926 2.720542 4.205143 9.479810 2.159224 34 H 3.991353 3.302339 3.914612 11.058616 2.200556 35 H 2.749356 5.335501 7.093311 9.268020 2.809226 36 H 4.031435 5.490581 6.787804 11.021994 2.768254 37 H 3.215783 6.408759 7.849084 10.085433 3.494241 38 H 3.796411 2.055596 4.153760 9.735456 1.936663 39 H 5.212442 3.579646 4.910908 11.445202 2.724058 40 H 7.582252 5.775344 5.182118 15.049421 4.715371 41 H 7.523891 5.205751 5.608553 13.909849 4.717778 42 H 6.396942 3.226252 2.154750 13.064616 3.916324 43 H 3.358377 7.322031 8.671747 7.725769 5.769958 44 H 7.264283 2.101882 2.150719 12.353679 4.910881 45 H 4.092161 8.462316 10.132142 5.636000 7.099743 46 H 2.468001 5.925830 8.084875 5.652460 4.800905 47 H 5.842486 9.918375 11.772771 3.488052 8.900785 48 H 4.860688 7.885778 10.086228 3.488010 7.219990 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845125 4.493057 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420327 5.879358 4.269420 2.216284 19 C 4.441564 4.372762 2.449539 4.858497 5.828232 20 C 4.721718 4.817098 2.436700 4.643152 6.143973 21 C 4.797853 2.528162 3.431149 6.003465 5.391949 22 C 3.914168 4.502750 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164615 6.511822 24 C 4.939292 5.566504 7.018205 5.311186 3.584966 25 C 5.598212 3.473441 4.010620 6.515595 6.179348 26 C 6.158889 6.712943 8.315887 6.568141 4.720253 27 C 5.223227 5.816092 7.022142 5.362504 4.126423 28 C 7.353567 7.851424 9.420746 7.641881 5.971158 29 C 6.586496 7.097366 8.296139 6.629262 5.512089 30 C 7.536131 8.018079 9.411335 7.667389 6.300801 31 C 8.920027 9.355745 10.719823 8.979325 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897962 4.203897 3.029683 35 H 2.159931 4.169750 3.512959 1.090458 2.735954 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749631 39 H 3.732506 3.917610 2.133169 3.573578 4.907363 40 H 5.160207 5.044359 3.426037 5.651286 6.478718 41 H 5.602445 5.736749 3.423540 5.338562 6.998338 42 H 4.941583 2.861129 3.751509 6.230572 5.525944 43 H 4.949067 5.360526 7.157288 5.826012 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037474 45 H 6.334223 6.884744 8.582904 6.862457 4.839425 46 H 4.577721 5.205612 6.170090 4.620165 3.725581 47 H 8.291227 8.760361 10.408986 8.610914 6.866592 48 H 7.057960 7.533721 8.547099 6.969694 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632394 6.767391 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400279 4.187309 6.864873 4.128047 4.807185 22 C 6.649518 7.246366 1.368321 8.004908 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908625 7.745530 1.475053 9.256217 9.116745 25 C 4.532544 4.156459 7.381295 5.129669 4.788947 26 C 9.123757 9.106418 2.508175 10.485430 10.473448 27 C 8.096036 7.515080 2.483990 9.392799 8.887788 28 C 10.319321 10.100449 3.778964 11.672535 11.479001 29 C 9.419327 8.686437 3.763419 10.697812 10.046575 30 C 10.451210 9.912551 4.266726 11.768530 11.285608 31 C 11.805141 11.138221 5.704768 13.107078 12.500006 32 H 2.765454 3.843353 4.315226 3.984448 4.807867 33 H 4.122917 4.471168 3.654326 5.449174 5.722864 34 H 2.942332 4.211022 4.673929 4.230573 5.211020 35 H 4.556159 3.776740 4.068853 5.573190 4.937093 36 H 3.387591 2.956004 5.334731 4.162751 3.802221 37 H 4.577958 4.587847 4.291160 5.535414 5.539268 38 H 3.963753 2.855141 4.915686 5.014318 4.169085 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333108 4.694760 7.089103 3.995694 5.206070 43 H 7.564736 8.281330 2.213397 8.911508 9.543470 44 H 5.406877 4.676018 8.122760 5.876330 5.191868 45 H 9.247611 9.498328 2.735500 10.612421 10.840042 46 H 7.326571 6.549356 2.672384 8.578573 7.911233 47 H 11.255778 11.134135 4.655524 12.617843 12.511313 48 H 9.758322 8.770113 4.633547 10.981271 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757428 8.824175 0.000000 24 C 7.927886 2.536965 9.767618 0.000000 25 C 2.091005 7.699697 5.218981 8.157916 0.000000 26 C 9.012357 3.023580 11.071413 1.401236 9.323935 27 C 8.091324 3.766462 9.712857 1.400757 7.972862 28 C 10.087397 4.405308 12.173986 2.421843 10.196567 29 C 9.271213 4.947949 10.947644 2.421762 8.973068 30 C 10.203573 5.203664 12.117464 2.791818 10.036444 31 C 11.465309 6.617546 13.394553 4.229876 11.154571 32 H 4.770394 4.231080 4.835997 5.697104 5.925031 33 H 3.246456 3.814683 6.102481 4.684902 3.888325 34 H 2.643254 4.438601 5.189349 5.964102 4.134463 35 H 6.320718 4.867873 5.699444 4.860004 6.509970 36 H 5.985848 5.798785 4.305962 6.373700 6.460863 37 H 6.875737 4.679303 5.931983 5.331541 7.535598 38 H 3.771417 5.620936 5.059966 5.619232 3.252220 39 H 4.683142 7.216722 3.372613 7.354126 4.242476 40 H 4.579188 8.521094 2.162894 9.984521 5.827213 41 H 5.644796 9.388120 2.141289 9.781826 5.304574 42 H 1.081180 6.856185 4.882332 8.266415 3.151920 43 H 7.552455 1.079888 9.794429 2.941804 8.485311 44 H 3.135258 8.549831 5.752527 8.770819 1.080467 45 H 9.158570 2.728234 11.316551 2.161789 9.692177 46 H 7.445022 4.029838 8.801542 2.146367 7.210182 47 H 10.962605 5.069664 13.168888 3.406335 11.134025 48 H 9.599457 5.890128 11.099446 3.406529 9.075892 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151113 8.075783 7.530090 8.391202 33 H 5.786708 4.960692 6.884736 6.204574 7.063414 34 H 6.995814 6.429952 8.227367 7.750872 8.559090 35 H 6.180086 4.658318 7.120031 5.841406 6.973965 36 H 7.649631 6.346195 8.706516 7.581268 8.675801 37 H 6.462057 5.534698 7.555407 6.775261 7.690936 38 H 6.958625 5.260791 7.820182 6.349978 7.554608 39 H 8.744969 6.944583 9.631069 8.024002 9.310150 40 H 11.155500 10.227877 12.390988 11.559719 12.575293 41 H 11.163002 9.422676 12.094964 10.502521 11.794155 42 H 9.281089 8.591522 10.435913 9.826232 10.682609 43 H 2.917285 4.303899 4.247985 5.302277 5.277670 44 H 9.943474 8.441737 10.715205 9.332821 10.435062 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388709 3.331486 0.000000 34 H 9.937576 2.564117 1.782712 0.000000 35 H 8.222557 3.061683 4.264269 4.697651 0.000000 36 H 9.960130 2.503629 4.746090 4.523806 1.777639 37 H 9.003544 2.488679 4.907940 4.832003 1.774801 38 H 8.734644 4.038609 2.564731 3.506022 3.447965 39 H 10.467105 4.296943 4.513388 4.671071 3.444026 40 H 13.940330 4.520142 6.127556 4.696904 6.459975 41 H 12.944512 5.781686 6.577701 6.218658 5.487900 42 H 11.991133 4.678806 3.637617 2.535338 6.706585 43 H 6.619899 5.167466 4.629956 5.200455 5.930455 44 H 11.464939 6.865115 4.777784 5.186223 7.124155 45 H 4.587563 6.826794 5.993631 7.001251 6.635654 46 H 4.601497 5.589851 4.455310 5.929070 3.817704 47 H 2.673790 8.951761 7.780654 9.068289 8.134838 48 H 2.673132 8.066149 6.689189 8.290315 6.069952 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799587 0.000000 39 H 3.088046 4.628126 2.393979 0.000000 40 H 4.983744 6.205697 5.989704 4.955669 0.000000 41 H 4.457552 6.227715 4.728976 2.502537 4.297242 42 H 6.207361 6.992188 4.582394 5.347791 4.209579 43 H 6.843343 5.656722 6.599116 8.271678 9.361419 44 H 7.147120 8.296639 3.769570 4.603998 6.602428 45 H 7.949971 6.661678 7.480011 9.249012 11.194647 46 H 5.529110 4.944691 4.338174 5.922141 9.465302 47 H 9.687181 8.461110 8.855000 10.690897 13.299187 48 H 7.836220 7.198912 6.441442 8.002398 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430332 7.506894 0.000000 44 H 5.508107 4.168238 9.338741 0.000000 45 H 11.601070 9.305399 2.268916 10.391014 0.000000 46 H 8.400472 8.012634 4.772805 7.647563 4.294946 47 H 13.148242 11.264335 4.704702 11.663096 2.461867 48 H 10.447018 10.245171 6.322054 9.320977 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869309652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3439 3133. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000586 -0.000003165 -0.000001969 2 9 0.000000397 -0.000002437 -0.000000330 3 9 -0.000000186 0.000001260 0.000000236 4 8 -0.000000250 0.000001427 0.000000629 5 7 0.000000094 -0.000001154 0.000003000 6 7 0.000000229 -0.000000183 -0.000001443 7 7 -0.000000233 0.000000262 0.000003830 8 7 -0.000000130 -0.000001275 0.000005010 9 7 -0.000000364 0.000002739 -0.000000609 10 6 -0.000000016 -0.000000005 0.000000176 11 6 0.000000159 -0.000000436 -0.000001627 12 6 0.000000109 -0.000001398 0.000001403 13 6 -0.000000040 0.000000369 0.000000139 14 6 0.000000016 0.000001008 -0.000002794 15 6 0.000000220 -0.000001100 -0.000001556 16 6 0.000000073 -0.000000896 -0.000000026 17 6 -0.000000327 0.000001936 0.000000463 18 6 0.000000236 -0.000001131 -0.000001580 19 6 0.000000143 -0.000000625 -0.000000040 20 6 -0.000000424 0.000002249 0.000000505 21 6 0.000000009 -0.000002005 0.000003706 22 6 0.000000580 -0.000002748 -0.000001809 23 6 -0.000000170 0.000000986 0.000000162 24 6 0.000000084 -0.000000303 -0.000001349 25 6 -0.000000374 0.000000120 0.000005178 26 6 0.000000316 -0.000001092 -0.000001686 27 6 -0.000000139 0.000001309 -0.000000844 28 6 0.000000141 -0.000000312 -0.000001509 29 6 -0.000000245 0.000002067 -0.000000587 30 6 -0.000000106 0.000001285 -0.000001004 31 6 -0.000000398 0.000002093 -0.000000681 32 1 0.000000349 -0.000001424 -0.000002005 33 1 0.000000126 -0.000001428 0.000001560 34 1 0.000000347 -0.000002591 0.000000955 35 1 -0.000000158 0.000002019 -0.000002407 36 1 -0.000000059 0.000001489 -0.000002792 37 1 0.000000146 0.000000672 -0.000004046 38 1 -0.000000366 0.000001545 0.000001828 39 1 -0.000000487 0.000002918 0.000000672 40 1 0.000000265 -0.000001619 -0.000000270 41 1 -0.000000582 0.000003483 0.000000701 42 1 0.000000283 -0.000003148 0.000003257 43 1 0.000000700 -0.000003740 -0.000001877 44 1 -0.000000527 0.000001028 0.000006053 45 1 0.000000498 -0.000002350 -0.000002100 46 1 -0.000000257 0.000001920 -0.000000567 47 1 0.000000249 -0.000000955 -0.000001743 48 1 -0.000000517 0.000003336 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000050 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 75 161 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00202 0.00299 0.00410 0.00544 0.00623 Eigenvalues --- 0.00703 0.00959 0.01353 0.01520 0.01544 Eigenvalues --- 0.01643 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02321 0.02501 Eigenvalues --- 0.02532 0.02769 0.02811 0.03088 0.04130 Eigenvalues --- 0.04915 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05869 0.06957 0.07139 0.07362 Eigenvalues --- 0.07888 0.08509 0.08794 0.09287 0.12407 Eigenvalues --- 0.14698 0.14980 0.15480 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17297 Eigenvalues --- 0.17707 0.19661 0.20889 0.21277 0.22044 Eigenvalues --- 0.22517 0.22753 0.23320 0.23936 0.24132 Eigenvalues --- 0.24308 0.24617 0.24931 0.24986 0.25245 Eigenvalues --- 0.25328 0.25879 0.25998 0.27164 0.28042 Eigenvalues --- 0.28552 0.29226 0.29770 0.31172 0.31770 Eigenvalues --- 0.32721 0.33950 0.34196 0.34313 0.34573 Eigenvalues --- 0.34580 0.34685 0.34807 0.35216 0.35321 Eigenvalues --- 0.35473 0.35538 0.35563 0.35599 0.35663 Eigenvalues --- 0.35725 0.35776 0.36005 0.36112 0.36554 Eigenvalues --- 0.37055 0.40548 0.41273 0.42375 0.42665 Eigenvalues --- 0.43150 0.43570 0.44605 0.45949 0.46434 Eigenvalues --- 0.46847 0.47156 0.47370 0.47586 0.47689 Eigenvalues --- 0.48110 0.49890 0.50178 0.50539 0.52680 Eigenvalues --- 0.52927 0.53337 0.55079 0.56582 0.60933 Eigenvalues --- 0.64005 0.67475 1.30351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.60388084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01758321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02887 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00001 -0.00001 -1.02038 D11 1.05647 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0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 -0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95574 -0.00000 0.00000 -0.00008 -0.00008 -2.95582 D90 0.18596 -0.00000 0.00000 -0.00008 -0.00008 0.18588 D91 0.19430 -0.00000 0.00000 -0.00008 -0.00008 0.19422 D92 -2.94718 -0.00000 0.00000 -0.00008 -0.00008 -2.94727 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.218913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554387 2.612621 2 9 0 -3.554111 -0.918778 1.742596 3 9 0 -6.940534 -0.985277 -1.485677 4 8 0 -0.784110 0.303335 -1.225306 5 7 0 -2.199485 2.004266 0.782272 6 7 0 1.568154 -1.038735 0.239117 7 7 0 -1.991294 2.741578 -0.328036 8 7 0 -3.824393 3.467261 0.764438 9 7 0 8.693706 0.786748 -1.728523 10 6 0 -1.506140 -0.181076 -0.119011 11 6 0 -0.868126 -1.540052 0.288633 12 6 0 -1.384173 0.833180 1.043675 13 6 0 -2.976522 -0.397992 -0.489640 14 6 0 -0.782414 -2.491854 -0.907156 15 6 0 0.497506 -1.352343 0.898679 16 6 0 -3.934370 -0.761378 0.455041 17 6 0 -3.421647 -0.240883 -1.802848 18 6 0 2.667404 -0.934163 1.067757 19 6 0 -5.270289 -0.964698 0.156670 20 6 0 -4.753930 -0.436075 -2.156037 21 6 0 -3.301404 2.439496 1.411881 22 6 0 2.413737 -1.176013 2.390431 23 6 0 -5.653371 -0.794673 -1.165190 24 6 0 3.972003 -0.574265 0.481007 25 6 0 -2.989417 3.607824 -0.293985 26 6 0 5.156441 -0.667233 1.223925 27 6 0 4.031455 -0.129878 -0.846060 28 6 0 6.373269 -0.316045 0.661474 29 6 0 5.243966 0.222307 -1.419656 30 6 0 6.418308 0.131013 -0.664605 31 6 0 7.678725 0.494250 -1.254028 32 1 0 -1.521189 -1.971805 1.054346 33 1 0 -0.339218 1.142135 1.125840 34 1 0 -1.713633 0.407234 1.991271 35 1 0 -0.121849 -2.072989 -1.666961 36 1 0 -1.771666 -2.649978 -1.342632 37 1 0 -0.383959 -3.456933 -0.587187 38 1 0 -1.023635 1.239250 -1.343972 39 1 0 -2.696352 0.033167 -2.559909 40 1 0 -5.980226 -1.242366 0.925467 41 1 0 -5.096618 -0.315111 -3.176450 42 1 0 -3.668988 1.986774 2.322307 43 1 0 3.092687 -1.145346 3.229624 44 1 0 -3.111402 4.364570 -1.055472 45 1 0 5.134136 -1.027985 2.246486 46 1 0 3.114013 -0.062577 -1.418709 47 1 0 7.287998 -0.391138 1.238476 48 1 0 5.287317 0.568453 -2.446209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533255 4.239683 6.295226 0.000000 5 N 4.974391 3.361758 6.046363 2.987779 0.000000 6 N 2.561299 5.339705 8.681909 3.078771 4.873394 7 N 5.886104 4.486438 6.302742 2.864859 1.348984 8 N 7.043134 4.501909 5.882045 4.817969 2.186550 9 N 9.345893 12.843929 15.736216 9.503468 11.244912 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569193 2.875149 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144643 6.366074 2.813238 5.007729 15 C 1.744948 4.161223 7.819484 2.982469 4.307451 16 C 5.222685 1.351728 3.585182 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258026 9.941584 4.324637 5.692316 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818008 3.383968 5.776520 4.225483 1.341662 22 C 1.715563 6.008417 10.127338 5.048590 5.829422 23 C 7.477920 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638894 11.095956 5.128577 6.695285 25 C 7.008509 4.995664 6.174790 4.080488 2.086557 26 C 4.699586 8.729605 12.400801 6.498529 7.838469 27 C 4.972454 8.053839 11.023854 4.849862 6.784588 28 C 6.074763 10.004249 13.502425 7.427762 8.882035 29 C 6.290038 9.418497 12.244372 6.031752 7.964221 30 C 6.756563 10.312411 13.430521 7.226265 8.936939 31 C 8.190394 11.711234 14.695761 8.465037 10.198318 32 H 2.790085 2.390676 6.065827 3.303992 4.042678 33 H 3.267962 3.868241 7.411023 2.535627 2.078918 34 H 3.213931 2.281997 6.430299 3.349803 2.061126 35 H 4.399210 4.973702 6.907274 2.506105 5.190310 36 H 4.819707 3.961414 5.432208 3.116262 5.134221 37 H 3.893099 4.681879 7.064349 3.834962 5.915762 38 H 5.159789 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911814 40 H 6.950562 2.580396 2.608045 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426266 42 H 5.674317 2.965045 5.834110 4.872581 2.128720 43 H 2.451872 6.814874 11.087163 6.080677 6.626965 44 H 7.964914 5.994910 6.593042 4.683884 3.127289 45 H 4.425597 8.703532 12.638375 6.989377 8.069725 46 H 4.903156 7.429052 10.097018 3.920033 6.111417 47 H 6.776310 10.866640 14.499142 8.468261 9.795836 48 H 7.116035 9.895898 12.363536 6.198638 8.278698 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614294 10.952258 13.042346 0.000000 10 C 3.211716 2.970012 4.411931 10.371309 0.000000 11 C 2.487817 4.469244 5.834302 10.045474 1.555651 12 C 3.587145 2.427380 3.601532 10.452314 1.547717 13 C 4.647119 3.294494 4.151117 11.795450 1.531810 14 C 2.991767 5.402369 6.896297 10.060851 2.546498 15 C 1.296017 4.945619 6.474984 8.868798 2.534198 16 C 5.513740 4.081600 4.241369 12.908639 2.561756 17 C 5.450166 3.621609 4.528078 12.159084 2.551089 18 C 1.380554 6.096128 7.849073 6.862728 4.403865 19 C 6.839342 4.972247 4.701304 14.199108 3.854723 20 C 6.787393 4.590340 4.962786 13.509884 3.842218 21 C 6.098037 2.198853 1.322498 12.509051 3.526187 22 C 2.315601 6.491678 7.944691 7.762488 4.759479 23 C 7.360847 5.159138 5.023217 14.444959 4.320940 24 C 2.460230 6.870974 8.786242 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104202 4.072651 26 C 3.739473 8.069615 9.897501 4.831486 6.813942 27 C 2.841035 6.692318 8.789053 4.832755 5.585354 28 C 4.877478 8.960698 10.877330 3.508941 7.919120 29 C 4.225322 7.738692 9.875987 3.509230 6.886096 30 C 5.070406 8.811909 10.866721 2.596025 7.949336 31 C 6.474457 9.970818 12.051336 1.157967 9.279335 32 H 3.328552 4.934366 5.913733 10.940660 2.140959 33 H 3.029941 2.720539 4.205147 9.479842 2.159224 34 H 3.991365 3.302339 3.914612 11.058643 2.200557 35 H 2.749350 5.335504 7.093300 9.268003 2.809225 36 H 4.031430 5.490585 6.787786 11.021977 2.768254 37 H 3.215775 6.408762 7.849072 10.085409 3.494241 38 H 3.796414 2.055597 4.153753 9.735469 1.936663 39 H 5.212441 3.579645 4.910882 11.445196 2.724058 40 H 7.582255 5.775350 5.182098 15.049426 4.715371 41 H 7.523890 5.205751 5.608519 13.909838 4.717778 42 H 6.396955 3.226252 2.154750 13.064665 3.916314 43 H 3.358377 7.322021 8.671751 7.725776 5.769955 44 H 7.264290 2.101882 2.150719 12.353719 4.910878 45 H 4.092172 8.462241 10.132075 5.635999 7.099725 46 H 2.467985 5.925961 8.085008 5.652460 4.800945 47 H 5.842492 9.918323 11.772730 3.488053 8.900772 48 H 4.860679 7.885893 10.086356 3.488010 7.220020 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530747 3.901757 3.061485 0.000000 15 C 1.507429 2.887603 3.860970 2.489522 0.000000 16 C 3.167946 3.064737 1.393537 3.845121 4.493060 17 C 3.547197 3.661640 1.395470 3.582554 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216284 19 C 4.441564 4.372762 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643153 6.143974 21 C 4.797846 2.528162 3.431132 6.003454 5.391951 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566517 7.018207 5.311180 3.584967 25 C 5.598208 3.473440 4.010612 6.515590 6.179347 26 C 6.158895 6.712924 8.315881 6.568161 4.720257 27 C 5.223219 5.816150 7.022155 5.362462 4.126419 28 C 7.353571 7.851414 9.420741 7.641894 5.971161 29 C 6.586489 7.097421 8.296151 6.629222 5.512085 30 C 7.536129 8.018102 9.411338 7.667376 6.300801 31 C 8.920025 9.355770 10.719826 8.979310 7.721007 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859158 1.092764 3.455016 4.187526 2.640858 34 H 2.721357 1.089914 2.897964 4.203898 3.029687 35 H 2.159930 4.169751 3.512956 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917608 2.133169 3.573582 4.907362 40 H 5.160207 5.044360 3.426038 5.651281 6.478721 41 H 5.602448 5.736747 3.423540 5.338564 6.998339 42 H 4.941574 2.861129 3.751488 6.230558 5.525947 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457822 4.456507 4.797954 7.242703 7.037473 45 H 6.334237 6.884696 8.582893 6.862503 4.839435 46 H 4.577705 5.205707 6.170113 4.620089 3.725573 47 H 8.291234 8.760333 10.408977 8.610940 6.866597 48 H 7.057948 7.533800 8.547117 6.969634 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400263 4.187287 6.864886 4.128027 4.807159 22 C 6.649521 7.246363 1.368322 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532538 4.156445 7.381301 5.129661 4.788931 26 C 9.123754 9.106411 2.508176 10.485429 10.473443 27 C 8.096050 7.515085 2.483991 9.392808 8.887788 28 C 10.319320 10.100442 3.778965 11.672533 11.478995 29 C 9.419341 8.686440 3.763419 10.697820 10.046574 30 C 10.451216 9.912549 4.266727 11.768534 11.285604 31 C 11.805147 11.138218 5.704769 13.107081 12.500001 32 H 2.765456 3.843357 4.315227 3.984450 4.807873 33 H 4.122918 4.471166 3.654335 5.449174 5.722862 34 H 2.942335 4.211023 4.673939 4.230575 5.211021 35 H 4.556154 3.776738 4.068850 5.573184 4.937090 36 H 3.387585 2.956007 5.334729 4.162745 3.802222 37 H 4.577955 4.587849 4.291156 5.535412 5.539270 38 H 3.963754 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873073 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333084 4.694735 7.089120 3.995665 5.206041 43 H 7.564739 8.281327 2.213398 8.911512 9.543469 44 H 5.406873 4.676005 8.122763 5.876324 5.191853 45 H 9.247603 9.498319 2.735503 10.612418 10.840038 46 H 7.326594 6.549368 2.672384 8.578588 7.911238 47 H 11.255772 11.134125 4.655525 12.617839 12.511305 48 H 9.758341 8.770119 4.633547 10.981283 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757404 8.824177 0.000000 24 C 7.927908 2.536966 9.767618 0.000000 25 C 2.091005 7.699692 5.218968 8.157931 0.000000 26 C 9.012337 3.023576 11.071411 1.401236 9.323902 27 C 8.091402 3.766469 9.712860 1.400757 7.972944 28 C 10.087389 4.405307 12.173983 2.421843 10.196545 29 C 9.271293 4.947955 10.947646 2.421763 8.973152 30 C 10.203611 5.203667 12.117463 2.791818 10.036476 31 C 11.465351 6.617549 13.394551 4.229876 11.154608 32 H 4.770385 4.231082 4.836002 5.697104 5.925027 33 H 3.246461 3.814677 6.102480 4.684920 3.888325 34 H 2.643255 4.438601 5.189351 5.964117 4.134464 35 H 6.320709 4.867874 5.699439 4.859996 6.509964 36 H 5.985832 5.798787 4.305959 6.373694 6.460856 37 H 6.875727 4.679307 5.931983 5.331531 7.535593 38 H 3.771412 5.620925 5.059966 5.619234 3.252216 39 H 4.683121 7.216717 3.372613 7.354122 4.242461 40 H 4.579170 8.521100 2.162894 9.984527 5.827207 41 H 5.644770 9.388118 2.141289 9.781822 5.304556 42 H 1.081180 6.856195 4.882300 8.266441 3.151920 43 H 7.552461 1.079887 9.794431 2.941807 8.485306 44 H 3.135258 8.549823 5.752516 8.770832 1.080467 45 H 9.158511 2.728223 11.316549 2.161789 9.692101 46 H 7.445145 4.029848 8.801549 2.146367 7.210319 47 H 10.962572 5.069659 13.168883 3.406335 11.133974 48 H 9.599571 5.890136 11.099449 3.406530 9.076021 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151105 8.075788 7.530082 8.391200 33 H 5.786683 4.960765 6.884723 6.204642 7.063443 34 H 6.995799 6.430005 8.227361 7.750923 8.559114 35 H 6.180106 4.658271 7.120044 5.841362 6.973951 36 H 7.649650 6.346156 8.706529 7.581230 8.675788 37 H 6.462088 5.534636 7.555426 6.775202 7.690916 38 H 6.958600 5.260833 7.820163 6.350018 7.554617 39 H 8.744960 6.944584 9.631059 8.024002 9.310144 40 H 11.155501 10.227888 12.390989 11.559730 12.575299 41 H 11.162997 9.422671 12.094956 10.502515 11.794147 42 H 9.281076 8.591599 10.435912 9.826310 10.682650 43 H 2.917276 4.303912 4.247982 5.302290 5.277676 44 H 9.943436 8.441820 10.715178 9.332907 10.435092 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388739 3.331484 0.000000 34 H 9.937601 2.564116 1.782712 0.000000 35 H 8.222541 3.061683 4.264272 4.697653 0.000000 36 H 9.960115 2.503629 4.746091 4.523806 1.777639 37 H 9.003521 2.488680 4.907942 4.832004 1.774801 38 H 8.734654 4.038609 2.564728 3.506022 3.447965 39 H 10.467099 4.296948 4.513385 4.671071 3.444026 40 H 13.940336 4.520144 6.127558 4.696907 6.459969 41 H 12.944503 5.781692 6.577698 6.218658 5.487897 42 H 11.991179 4.678794 3.637624 2.535339 6.706573 43 H 6.619906 5.167467 4.629951 5.200455 5.930456 44 H 11.464975 6.865112 4.777784 5.186223 7.124150 45 H 4.587562 6.826811 5.993569 7.001209 6.635698 46 H 4.601496 5.589834 4.455431 5.929152 3.817616 47 H 2.673790 8.951770 7.780619 9.068266 8.134864 48 H 2.673132 8.066136 6.689286 8.290386 6.069886 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088054 4.628131 2.393976 0.000000 40 H 4.983736 6.205693 5.989705 4.955669 0.000000 41 H 4.457556 6.227719 4.728974 2.502537 4.297242 42 H 6.207340 6.992175 4.582388 5.347769 4.209552 43 H 6.843344 5.656726 6.599105 8.271672 9.361426 44 H 7.147114 8.296635 3.769566 4.603982 6.602425 45 H 7.950014 6.661747 7.479966 9.249002 11.194646 46 H 5.529041 4.944582 4.338257 5.922149 9.465318 47 H 9.687207 8.461151 8.854967 10.690885 13.299185 48 H 7.836161 7.198824 6.441507 8.002402 11.899781 41 42 43 44 45 41 H 0.000000 42 H 6.129692 0.000000 43 H 10.430330 7.506906 0.000000 44 H 5.508089 4.168238 9.338733 0.000000 45 H 11.601067 9.305348 2.268887 10.390932 0.000000 46 H 8.400470 8.012748 4.772823 7.647703 4.294946 47 H 13.148234 11.264310 4.704693 11.663039 2.461865 48 H 10.447011 10.245280 6.322071 9.321112 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893966 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870675359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003145 -0.000001789 2 9 0.000000389 -0.000002427 -0.000000350 3 9 -0.000000270 0.000001276 0.000000196 4 8 -0.000000286 0.000001399 0.000000654 5 7 -0.000000302 -0.000001204 0.000002899 6 7 -0.000000111 -0.000000265 -0.000001441 7 7 -0.000000283 0.000000264 0.000003879 8 7 -0.000000092 -0.000001254 0.000005208 9 7 -0.000000414 0.000002780 -0.000000561 10 6 0.000000010 0.000000059 0.000000153 11 6 0.000000186 -0.000000477 -0.000001563 12 6 0.000000238 -0.000001409 0.000001358 13 6 -0.000000119 0.000000298 0.000000388 14 6 0.000000005 0.000001087 -0.000002764 15 6 0.000000377 -0.000001019 -0.000001934 16 6 0.000000334 -0.000000832 -0.000000181 17 6 -0.000000381 0.000001916 0.000000437 18 6 0.000000396 -0.000001084 -0.000001467 19 6 -0.000000046 -0.000000612 -0.000000182 20 6 -0.000000274 0.000002280 0.000000447 21 6 0.000000184 -0.000001913 0.000003821 22 6 0.000000479 -0.000002787 -0.000001771 23 6 -0.000000136 0.000000924 0.000000408 24 6 0.000000143 -0.000000324 -0.000001353 25 6 -0.000000247 0.000000051 0.000004957 26 6 0.000000204 -0.000001160 -0.000001662 27 6 -0.000000167 0.000001304 -0.000000761 28 6 0.000000227 -0.000000317 -0.000001573 29 6 -0.000000289 0.000002156 -0.000000669 30 6 -0.000000150 0.000001277 -0.000000856 31 6 -0.000000209 0.000002062 -0.000000815 32 1 0.000000339 -0.000001443 -0.000002023 33 1 0.000000119 -0.000001401 0.000001626 34 1 0.000000320 -0.000002602 0.000000901 35 1 -0.000000181 0.000001988 -0.000002393 36 1 -0.000000065 0.000001480 -0.000002797 37 1 0.000000157 0.000000658 -0.000004047 38 1 -0.000000320 0.000001560 0.000001813 39 1 -0.000000510 0.000002892 0.000000663 40 1 0.000000295 -0.000001606 -0.000000257 41 1 -0.000000593 0.000003473 0.000000701 42 1 0.000000279 -0.000003182 0.000003203 43 1 0.000000700 -0.000003736 -0.000001882 44 1 -0.000000549 0.000001039 0.000006040 45 1 0.000000504 -0.000002384 -0.000002154 46 1 -0.000000294 0.000001963 -0.000000560 47 1 0.000000258 -0.000000988 -0.000001767 48 1 -0.000000507 0.000003381 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001655 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 0.000000035 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 75 162 DE= -2.91D-11 DEPred=-4.22D-11 R= 6.90D-01 Trust test= 6.90D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00184 0.00296 0.00411 0.00540 0.00622 Eigenvalues --- 0.00703 0.00959 0.01350 0.01520 0.01545 Eigenvalues --- 0.01643 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02321 0.02501 Eigenvalues --- 0.02531 0.02770 0.02810 0.03087 0.04131 Eigenvalues --- 0.04915 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05868 0.06954 0.07137 0.07363 Eigenvalues --- 0.07889 0.08509 0.08799 0.09286 0.12407 Eigenvalues --- 0.14701 0.14985 0.15477 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16356 0.17297 Eigenvalues --- 0.17709 0.19675 0.20896 0.21263 0.22044 Eigenvalues --- 0.22516 0.22752 0.23318 0.23935 0.24128 Eigenvalues --- 0.24307 0.24616 0.24931 0.24986 0.25245 Eigenvalues --- 0.25329 0.25878 0.25998 0.27164 0.28038 Eigenvalues --- 0.28545 0.29230 0.29769 0.31174 0.31779 Eigenvalues --- 0.32719 0.33950 0.34196 0.34316 0.34573 Eigenvalues --- 0.34580 0.34685 0.34808 0.35231 0.35326 Eigenvalues --- 0.35473 0.35538 0.35564 0.35602 0.35663 Eigenvalues --- 0.35724 0.35776 0.36005 0.36112 0.36561 Eigenvalues --- 0.37061 0.40546 0.41316 0.42378 0.42667 Eigenvalues --- 0.43152 0.43565 0.44599 0.45947 0.46434 Eigenvalues --- 0.46848 0.47134 0.47369 0.47588 0.47683 Eigenvalues --- 0.48121 0.49887 0.50181 0.50540 0.52681 Eigenvalues --- 0.52927 0.53335 0.55079 0.56581 0.60924 Eigenvalues --- 0.64002 0.67490 1.30352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.82754856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84004304D-03 Quartic linear search produced a step of -0.25298. Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 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1.87613 0.00000 -0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -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 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.767276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554384 2.612623 2 9 0 -3.554112 -0.918774 1.742598 3 9 0 -6.940534 -0.985284 -1.485675 4 8 0 -0.784111 0.303330 -1.225309 5 7 0 -2.199485 2.004267 0.782265 6 7 0 1.568154 -1.038735 0.239118 7 7 0 -1.991296 2.741575 -0.328046 8 7 0 -3.824385 3.467270 0.764435 9 7 0 8.693705 0.786753 -1.728520 10 6 0 -1.506140 -0.181077 -0.119012 11 6 0 -0.868127 -1.540052 0.288635 12 6 0 -1.384173 0.833181 1.043671 13 6 0 -2.976522 -0.397995 -0.489640 14 6 0 -0.782415 -2.491858 -0.907151 15 6 0 0.497506 -1.352342 0.898680 16 6 0 -3.934371 -0.761378 0.455042 17 6 0 -3.421648 -0.240890 -1.802849 18 6 0 2.667403 -0.934163 1.067758 19 6 0 -5.270290 -0.964699 0.156672 20 6 0 -4.753931 -0.436084 -2.156037 21 6 0 -3.301398 2.439505 1.411879 22 6 0 2.413737 -1.176011 2.390432 23 6 0 -5.653372 -0.794678 -1.165188 24 6 0 3.972003 -0.574264 0.481007 25 6 0 -2.989414 3.607825 -0.293992 26 6 0 5.156443 -0.667256 1.223919 27 6 0 4.031451 -0.129853 -0.846051 28 6 0 6.373271 -0.316067 0.661468 29 6 0 5.243962 0.222333 -1.419647 30 6 0 6.418307 0.131016 -0.664603 31 6 0 7.678724 0.494254 -1.254025 32 1 0 -1.521189 -1.971803 1.054350 33 1 0 -0.339219 1.142137 1.125836 34 1 0 -1.713633 0.407238 1.991268 35 1 0 -0.121851 -2.072994 -1.666958 36 1 0 -1.771667 -2.649983 -1.342626 37 1 0 -0.383960 -3.456936 -0.587180 38 1 0 -1.023636 1.239245 -1.343978 39 1 0 -2.696353 0.033157 -2.559911 40 1 0 -5.980226 -1.242365 0.925470 41 1 0 -5.096619 -0.315123 -3.176450 42 1 0 -3.668979 1.986787 2.322308 43 1 0 3.092687 -1.145341 3.229625 44 1 0 -3.111400 4.364570 -1.055481 45 1 0 5.134141 -1.028027 2.246473 46 1 0 3.114007 -0.062534 -1.418694 47 1 0 7.288003 -0.391178 1.238464 48 1 0 5.287311 0.568499 -2.446193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533257 4.239684 6.295226 0.000000 5 N 4.974393 3.361758 6.046364 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078771 4.873394 7 N 5.886106 4.486436 6.302741 2.864859 1.348984 8 N 7.043135 4.501914 5.882059 4.817974 2.186550 9 N 9.345893 12.843928 15.736217 9.503468 11.244908 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569195 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953737 4.144643 6.366073 2.813238 5.007729 15 C 1.744948 4.161223 7.819483 2.982470 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324638 5.692317 19 C 6.533483 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107543 2.352072 4.143966 4.595011 21 C 5.818008 3.383973 5.776531 4.225487 1.341662 22 C 1.715563 6.008418 10.127338 5.048591 5.829424 23 C 7.477919 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638894 11.095956 5.128577 6.695285 25 C 7.008511 4.995666 6.174796 4.080490 2.086557 26 C 4.699586 8.729608 12.400802 6.498533 7.838479 27 C 4.972453 8.053835 11.023854 4.849858 6.784574 28 C 6.074763 10.004251 13.502426 7.427766 8.882043 29 C 6.290038 9.418494 12.244373 6.031749 7.964208 30 C 6.756563 10.312410 13.430522 7.226265 8.936936 31 C 8.190394 11.711234 14.695762 8.465037 10.198315 32 H 2.790084 2.390676 6.065826 3.303992 4.042678 33 H 3.267964 3.868240 7.411024 2.535628 2.078918 34 H 3.213933 2.281996 6.430298 3.349803 2.061125 35 H 4.399210 4.973702 6.907273 2.506105 5.190310 36 H 4.819706 3.961414 5.432207 3.116262 5.134221 37 H 3.893097 4.681879 7.064349 3.834962 5.915762 38 H 5.159791 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950562 2.580395 2.608045 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426268 42 H 5.674316 2.965054 5.834125 4.872585 2.128720 43 H 2.451872 6.814874 11.087164 6.080678 6.626966 44 H 7.964916 5.994911 6.593047 4.683886 3.127289 45 H 4.425597 8.703537 12.638375 6.989383 8.069744 46 H 4.903155 7.429046 10.097017 3.920023 6.111390 47 H 6.776311 10.866644 14.499143 8.468266 9.795851 48 H 7.116034 9.895893 12.363536 6.198631 8.278676 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952256 13.042338 0.000000 10 C 3.211716 2.970011 4.411936 10.371309 0.000000 11 C 2.487817 4.469244 5.834306 10.045474 1.555651 12 C 3.587145 2.427380 3.601532 10.452312 1.547717 13 C 4.647119 3.294493 4.151126 11.795451 1.531810 14 C 2.991768 5.402368 6.896303 10.060854 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534198 16 C 5.513740 4.081599 4.241378 12.908639 2.561756 17 C 5.450166 3.621608 4.528090 12.159085 2.551089 18 C 1.380554 6.096130 7.849072 6.862728 4.403865 19 C 6.839341 4.972245 4.701316 14.199109 3.854723 20 C 6.787393 4.590339 4.962800 13.509885 3.842218 21 C 6.098037 2.198853 1.322498 12.509044 3.526192 22 C 2.315602 6.491681 7.944690 7.762487 4.759480 23 C 7.360847 5.159137 5.023231 14.444960 4.320940 24 C 2.460230 6.870975 8.786239 5.387843 5.524914 25 C 6.530402 1.322040 1.355434 12.104197 4.072653 26 C 3.739472 8.069628 9.897510 4.831486 6.813945 27 C 2.841037 6.692303 8.789035 4.832756 5.585349 28 C 4.877477 8.960709 10.877336 3.508941 7.919122 29 C 4.225324 7.738678 9.875969 3.509230 6.886093 30 C 5.070406 8.811908 10.866714 2.596025 7.949335 31 C 6.474458 9.970817 12.051329 1.157967 9.279335 32 H 3.328552 4.934365 5.913737 10.940660 2.140959 33 H 3.029940 2.720540 4.205145 9.479839 2.159224 34 H 3.991365 3.302339 3.914612 11.058641 2.200557 35 H 2.749352 5.335503 7.093305 9.268007 2.809225 36 H 4.031431 5.490584 6.787794 11.021981 2.768254 37 H 3.215775 6.408761 7.849078 10.085412 3.494241 38 H 3.796414 2.055597 4.153757 9.735468 1.936663 39 H 5.212440 3.579644 4.910893 11.445197 2.724058 40 H 7.582254 5.775348 5.182108 15.049426 4.715371 41 H 7.523889 5.205750 5.608534 13.909840 4.717778 42 H 6.396954 3.226252 2.154750 13.064656 3.916319 43 H 3.358377 7.322024 8.671749 7.725774 5.769956 44 H 7.264290 2.101882 2.150719 12.353715 4.910880 45 H 4.092169 8.462263 10.132093 5.636000 7.099730 46 H 2.467989 5.925932 8.084978 5.652460 4.800936 47 H 5.842490 9.918341 11.772743 3.488053 8.900777 48 H 4.860681 7.885869 10.086328 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216284 19 C 4.441564 4.372762 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797850 2.528162 3.431140 6.003459 5.391952 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164612 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598210 3.473441 4.010616 6.515593 6.179348 26 C 6.158893 6.712932 8.315883 6.568156 4.720256 27 C 5.223221 5.816139 7.022152 5.362472 4.126420 28 C 7.353570 7.851420 9.420744 7.641890 5.971161 29 C 6.586491 7.097411 8.296149 6.629232 5.512086 30 C 7.536130 8.018100 9.411338 7.667379 6.300801 31 C 8.920026 9.355768 10.719826 8.979313 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640858 34 H 2.721356 1.089914 2.897963 4.203898 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917609 2.133169 3.573580 4.907362 40 H 5.160207 5.044360 3.426038 5.651280 6.478721 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941578 2.861129 3.751498 6.230563 5.525947 43 H 4.949067 5.360525 7.157287 5.826014 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037474 45 H 6.334233 6.884711 8.582896 6.862490 4.839432 46 H 4.577709 5.205687 6.170108 4.620108 3.725575 47 H 8.291232 8.760344 10.408980 8.610933 6.866596 48 H 7.057951 7.533784 8.547113 6.969649 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400271 4.187297 6.864884 4.128037 4.807170 22 C 6.649521 7.246364 1.368322 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532542 4.156451 7.381301 5.129666 4.788938 26 C 9.123756 9.106413 2.508175 10.485430 10.473445 27 C 8.096048 7.515084 2.483990 9.392806 8.887788 28 C 10.319322 10.100444 3.778965 11.672535 11.478997 29 C 9.419339 8.686439 3.763419 10.697819 10.046574 30 C 10.451216 9.912550 4.266727 11.768534 11.285605 31 C 11.805147 11.138219 5.704769 13.107081 12.500002 32 H 2.765456 3.843357 4.315227 3.984450 4.807872 33 H 4.122918 4.471167 3.654335 5.449174 5.722862 34 H 2.942333 4.211022 4.673939 4.230574 5.211020 35 H 4.556153 3.776736 4.068851 5.573183 4.937088 36 H 3.387584 2.956006 5.334729 4.162744 3.802221 37 H 4.577955 4.587848 4.291156 5.535411 5.539269 38 H 3.963754 2.855140 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333096 4.694746 7.089117 3.995679 5.206054 43 H 7.564739 8.281328 2.213398 8.911512 9.543469 44 H 5.406876 4.676011 8.122763 5.876328 5.191860 45 H 9.247606 9.498322 2.735502 10.612420 10.840039 46 H 7.326589 6.549365 2.672384 8.578585 7.911236 47 H 11.255775 11.134127 4.655525 12.617841 12.511307 48 H 9.758337 8.770118 4.633547 10.981281 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757415 8.824177 0.000000 24 C 7.927905 2.536966 9.767619 0.000000 25 C 2.091005 7.699693 5.218974 8.157930 0.000000 26 C 9.012345 3.023577 11.071412 1.401236 9.323913 27 C 8.091386 3.766467 9.712859 1.400757 7.972927 28 C 10.087394 4.405307 12.173984 2.421843 10.196554 29 C 9.271276 4.947954 10.947646 2.421763 8.973135 30 C 10.203605 5.203666 12.117464 2.791818 10.036472 31 C 11.465345 6.617548 13.394552 4.229876 11.154603 32 H 4.770389 4.231081 4.836001 5.697104 5.925029 33 H 3.246458 3.814679 6.102481 4.684919 3.888325 34 H 2.643255 4.438603 5.189350 5.964117 4.134463 35 H 6.320713 4.867875 5.699438 4.859998 6.509967 36 H 5.985838 5.798787 4.305958 6.373695 6.460860 37 H 6.875732 4.679306 5.931982 5.331532 7.535595 38 H 3.771415 5.620927 5.059967 5.619234 3.252218 39 H 4.683130 7.216718 3.372613 7.354123 4.242467 40 H 4.579179 8.521100 2.162894 9.984526 5.827211 41 H 5.644781 9.388118 2.141289 9.781822 5.304564 42 H 1.081180 6.856192 4.882315 8.266437 3.151920 43 H 7.552459 1.079887 9.794432 2.941806 8.485306 44 H 3.135258 8.549825 5.752521 8.770831 1.080467 45 H 9.158528 2.728226 11.316550 2.161789 9.692122 46 H 7.445117 4.029845 8.801547 2.146367 7.210288 47 H 10.962583 5.069660 13.168885 3.406335 11.133990 48 H 9.599547 5.890134 11.099448 3.406530 9.075993 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151107 8.075786 7.530084 8.391201 33 H 5.786693 4.960751 6.884731 6.204630 7.063440 34 H 6.995807 6.429996 8.227367 7.750914 8.559112 35 H 6.180102 4.658283 7.120040 5.841373 6.973955 36 H 7.649645 6.346166 8.706525 7.581239 8.675791 37 H 6.462078 5.534650 7.555419 6.775214 7.690919 38 H 6.958607 5.260824 7.820169 6.350010 7.554617 39 H 8.744962 6.944584 9.631061 8.024002 9.310145 40 H 11.155502 10.227886 12.390990 11.559728 12.575298 41 H 11.162998 9.422672 12.094958 10.502516 11.794148 42 H 9.281082 8.591583 10.435915 9.826294 10.682643 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943448 8.441802 10.715189 9.332890 10.435089 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388737 3.331484 0.000000 34 H 9.937599 2.564115 1.782712 0.000000 35 H 8.222545 3.061683 4.264272 4.697653 0.000000 36 H 9.960119 2.503629 4.746091 4.523805 1.777639 37 H 9.003525 2.488680 4.907942 4.832004 1.774801 38 H 8.734654 4.038609 2.564730 3.506022 3.447965 39 H 10.467100 4.296948 4.513386 4.671071 3.444024 40 H 13.940336 4.520144 6.127557 4.696906 6.459968 41 H 12.944505 5.781691 6.577699 6.218657 5.487895 42 H 11.991171 4.678799 3.637621 2.535338 6.706578 43 H 6.619904 5.167467 4.629952 5.200456 5.930457 44 H 11.464971 6.865114 4.777784 5.186223 7.124152 45 H 4.587563 6.826806 5.993588 7.001223 6.635687 46 H 4.601497 5.589839 4.455405 5.929135 3.817638 47 H 2.673790 8.951767 7.780632 9.068276 8.134858 48 H 2.673132 8.066139 6.689267 8.290373 6.069903 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088053 4.628129 2.393977 0.000000 40 H 4.983735 6.205693 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207348 6.992181 4.582391 5.347778 4.209566 43 H 6.843344 5.656725 6.599107 8.271673 9.361426 44 H 7.147118 8.296637 3.769568 4.603989 6.602428 45 H 7.950003 6.661728 7.479978 9.249004 11.194648 46 H 5.529059 4.944608 4.338238 5.922147 9.465315 47 H 9.687200 8.461138 8.854977 10.690888 13.299187 48 H 7.836176 7.198844 6.441493 8.002400 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.430330 7.506902 0.000000 44 H 5.508097 4.168238 9.338734 0.000000 45 H 11.601067 9.305363 2.268895 10.390955 0.000000 46 H 8.400469 8.012722 4.772818 7.647671 4.294946 47 H 13.148236 11.264319 4.704695 11.663057 2.461865 48 H 10.447012 10.245256 6.322067 9.321083 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867835842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2354 2248. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000677 -0.000003139 -0.000001963 2 9 0.000000384 -0.000002416 -0.000000383 3 9 -0.000000267 0.000001263 0.000000214 4 8 -0.000000270 0.000001427 0.000000632 5 7 -0.000000109 -0.000001083 0.000002869 6 7 -0.000000086 -0.000000228 -0.000001509 7 7 -0.000000348 0.000000219 0.000004008 8 7 -0.000000243 -0.000001179 0.000005139 9 7 -0.000000407 0.000002764 -0.000000573 10 6 -0.000000039 0.000000025 0.000000181 11 6 0.000000216 -0.000000446 -0.000001573 12 6 0.000000145 -0.000001361 0.000001412 13 6 -0.000000134 0.000000318 0.000000213 14 6 0.000000010 0.000001045 -0.000002778 15 6 0.000000300 -0.000001074 -0.000001706 16 6 0.000000278 -0.000000854 -0.000000073 17 6 -0.000000314 0.000001917 0.000000517 18 6 0.000000352 -0.000001125 -0.000001415 19 6 0.000000066 -0.000000621 -0.000000057 20 6 -0.000000327 0.000002268 0.000000455 21 6 0.000000251 -0.000002118 0.000003782 22 6 0.000000484 -0.000002785 -0.000001729 23 6 -0.000000148 0.000000969 0.000000241 24 6 0.000000230 -0.000000302 -0.000001325 25 6 -0.000000167 0.000000054 0.000004930 26 6 0.000000313 -0.000001141 -0.000001685 27 6 -0.000000174 0.000001336 -0.000000838 28 6 0.000000100 -0.000000331 -0.000001510 29 6 -0.000000238 0.000002121 -0.000000641 30 6 -0.000000124 0.000001284 -0.000000919 31 6 -0.000000287 0.000002074 -0.000000765 32 1 0.000000346 -0.000001429 -0.000002023 33 1 0.000000108 -0.000001433 0.000001591 34 1 0.000000345 -0.000002596 0.000000918 35 1 -0.000000169 0.000001999 -0.000002405 36 1 -0.000000057 0.000001481 -0.000002795 37 1 0.000000151 0.000000665 -0.000004049 38 1 -0.000000335 0.000001530 0.000001816 39 1 -0.000000514 0.000002897 0.000000666 40 1 0.000000264 -0.000001613 -0.000000258 41 1 -0.000000593 0.000003475 0.000000702 42 1 0.000000264 -0.000003149 0.000003236 43 1 0.000000696 -0.000003735 -0.000001904 44 1 -0.000000564 0.000001059 0.000006042 45 1 0.000000493 -0.000002362 -0.000002151 46 1 -0.000000298 0.000001936 -0.000000574 47 1 0.000000256 -0.000000966 -0.000001760 48 1 -0.000000516 0.000003360 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000027 Search for a local minimum. Step number 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 75 163 DE= 2.73D-12 DEPred=-7.77D-12 R=-3.51D-01 Trust test=-3.51D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00299 0.00411 0.00542 0.00623 Eigenvalues --- 0.00703 0.00958 0.01350 0.01520 0.01544 Eigenvalues --- 0.01643 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02321 0.02501 Eigenvalues --- 0.02531 0.02770 0.02811 0.03091 0.04131 Eigenvalues --- 0.04914 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05869 0.06951 0.07138 0.07357 Eigenvalues --- 0.07888 0.08508 0.08792 0.09283 0.12404 Eigenvalues --- 0.14684 0.14966 0.15471 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16356 0.17295 Eigenvalues --- 0.17704 0.19658 0.20892 0.21240 0.22045 Eigenvalues --- 0.22514 0.22753 0.23317 0.23936 0.24128 Eigenvalues --- 0.24307 0.24615 0.24931 0.24986 0.25245 Eigenvalues --- 0.25329 0.25877 0.25997 0.27164 0.28037 Eigenvalues --- 0.28535 0.29229 0.29769 0.31174 0.31762 Eigenvalues --- 0.32714 0.33950 0.34195 0.34313 0.34573 Eigenvalues --- 0.34579 0.34685 0.34806 0.35222 0.35330 Eigenvalues --- 0.35474 0.35538 0.35560 0.35601 0.35663 Eigenvalues --- 0.35724 0.35775 0.36005 0.36111 0.36552 Eigenvalues --- 0.37060 0.40543 0.41261 0.42381 0.42644 Eigenvalues --- 0.43148 0.43556 0.44590 0.45945 0.46425 Eigenvalues --- 0.46847 0.47109 0.47368 0.47586 0.47678 Eigenvalues --- 0.48131 0.49889 0.50181 0.50495 0.52676 Eigenvalues --- 0.52930 0.53321 0.55079 0.56580 0.60897 Eigenvalues --- 0.64001 0.67434 1.30349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.44782517D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00522340D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.733874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554387 2.612621 2 9 0 -3.554112 -0.918777 1.742596 3 9 0 -6.940534 -0.985278 -1.485677 4 8 0 -0.784110 0.303332 -1.225307 5 7 0 -2.199485 2.004265 0.782270 6 7 0 1.568154 -1.038736 0.239117 7 7 0 -1.991295 2.741576 -0.328040 8 7 0 -3.824387 3.467267 0.764439 9 7 0 8.693704 0.786753 -1.728522 10 6 0 -1.506140 -0.181077 -0.119011 11 6 0 -0.868127 -1.540053 0.288633 12 6 0 -1.384173 0.833179 1.043673 13 6 0 -2.976522 -0.397993 -0.489640 14 6 0 -0.782415 -2.491857 -0.907154 15 6 0 0.497506 -1.352344 0.898679 16 6 0 -3.934371 -0.761378 0.455041 17 6 0 -3.421647 -0.240886 -1.802849 18 6 0 2.667403 -0.934164 1.067758 19 6 0 -5.270290 -0.964698 0.156670 20 6 0 -4.753930 -0.436078 -2.156037 21 6 0 -3.301399 2.439501 1.411882 22 6 0 2.413737 -1.176013 2.390432 23 6 0 -5.653371 -0.794674 -1.165190 24 6 0 3.972003 -0.574265 0.481007 25 6 0 -2.989414 3.607825 -0.293986 26 6 0 5.156441 -0.667238 1.223924 27 6 0 4.031453 -0.129872 -0.846058 28 6 0 6.373269 -0.316049 0.661473 29 6 0 5.243964 0.222314 -1.419654 30 6 0 6.418307 0.131016 -0.664605 31 6 0 7.678724 0.494254 -1.254027 32 1 0 -1.521189 -1.971805 1.054347 33 1 0 -0.339219 1.142134 1.125840 34 1 0 -1.713634 0.407234 1.991269 35 1 0 -0.121851 -2.072992 -1.666961 36 1 0 -1.771667 -2.649981 -1.342629 37 1 0 -0.383960 -3.456935 -0.587184 38 1 0 -1.023634 1.239247 -1.343974 39 1 0 -2.696352 0.033163 -2.559910 40 1 0 -5.980227 -1.242365 0.925467 41 1 0 -5.096617 -0.315114 -3.176451 42 1 0 -3.668982 1.986781 2.322309 43 1 0 3.092687 -1.145346 3.229624 44 1 0 -3.111399 4.364572 -1.055474 45 1 0 5.134137 -1.027994 2.246483 46 1 0 3.114011 -0.062567 -1.418705 47 1 0 7.287999 -0.391145 1.238473 48 1 0 5.287314 0.568465 -2.446205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974392 3.361758 6.046362 2.987779 0.000000 6 N 2.561299 5.339705 8.681909 3.078771 4.873394 7 N 5.886104 4.486437 6.302740 2.864859 1.348984 8 N 7.043134 4.501913 5.882053 4.817972 2.186550 9 N 9.345893 12.843928 15.736215 9.503467 11.244909 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144642 6.366074 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258027 9.941584 4.324637 5.692317 19 C 6.533484 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818008 3.383971 5.776526 4.225486 1.341662 22 C 1.715563 6.008418 10.127339 5.048590 5.829423 23 C 7.477920 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638894 11.095956 5.128576 6.695285 25 C 7.008510 4.995666 6.174793 4.080490 2.086557 26 C 4.699586 8.729606 12.400802 6.498529 7.838471 27 C 4.972454 8.053838 11.023853 4.849860 6.784584 28 C 6.074763 10.004249 13.502425 7.427762 8.882036 29 C 6.290038 9.418496 12.244372 6.031750 7.964217 30 C 6.756563 10.312411 13.430521 7.226264 8.936937 31 C 8.190394 11.711234 14.695760 8.465036 10.198316 32 H 2.790085 2.390676 6.065827 3.303992 4.042678 33 H 3.267963 3.868240 7.411023 2.535628 2.078918 34 H 3.213933 2.281995 6.430298 3.349803 2.061125 35 H 4.399211 4.973702 6.907274 2.506105 5.190310 36 H 4.819707 3.961413 5.432208 3.116263 5.134221 37 H 3.893098 4.681879 7.064350 3.834962 5.915762 38 H 5.159789 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911814 40 H 6.950563 2.580395 2.608045 5.832207 4.985491 41 H 8.324263 5.190448 2.589954 4.773590 5.426266 42 H 5.674317 2.965051 5.834118 4.872584 2.128720 43 H 2.451872 6.814875 11.087164 6.080677 6.626965 44 H 7.964915 5.994911 6.593045 4.683885 3.127289 45 H 4.425597 8.703534 12.638375 6.989378 8.069729 46 H 4.903155 7.429050 10.097017 3.920030 6.111409 47 H 6.776310 10.866641 14.499142 8.468261 9.795838 48 H 7.116034 9.895896 12.363535 6.198635 8.278691 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952255 13.042339 0.000000 10 C 3.211715 2.970011 4.411934 10.371308 0.000000 11 C 2.487817 4.469244 5.834305 10.045474 1.555651 12 C 3.587145 2.427380 3.601532 10.452312 1.547717 13 C 4.647119 3.294493 4.151124 11.795450 1.531810 14 C 2.991767 5.402368 6.896301 10.060853 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081599 4.241375 12.908638 2.561756 17 C 5.450166 3.621609 4.528086 12.159083 2.551089 18 C 1.380554 6.096128 7.849072 6.862728 4.403865 19 C 6.839342 4.972245 4.701312 14.199108 3.854723 20 C 6.787393 4.590339 4.962795 13.509883 3.842218 21 C 6.098037 2.198852 1.322498 12.509045 3.526190 22 C 2.315602 6.491679 7.944690 7.762488 4.759479 23 C 7.360847 5.159137 5.023225 14.444959 4.320940 24 C 2.460231 6.870973 8.786240 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104197 4.072652 26 C 3.739473 8.069618 9.897501 4.831486 6.813942 27 C 2.841036 6.692313 8.789046 4.832756 5.585352 28 C 4.877478 8.960699 10.877328 3.508941 7.919120 29 C 4.225323 7.738687 9.875980 3.509230 6.886095 30 C 5.070406 8.811906 10.866716 2.596025 7.949335 31 C 6.474458 9.970816 12.051330 1.157967 9.279335 32 H 3.328552 4.934365 5.913736 10.940660 2.140959 33 H 3.029941 2.720540 4.205145 9.479840 2.159224 34 H 3.991366 3.302339 3.914612 11.058642 2.200557 35 H 2.749351 5.335503 7.093303 9.268006 2.809225 36 H 4.031431 5.490584 6.787792 11.021980 2.768254 37 H 3.215775 6.408761 7.849076 10.085411 3.494241 38 H 3.796413 2.055597 4.153756 9.735466 1.936663 39 H 5.212440 3.579645 4.910889 11.445195 2.724058 40 H 7.582255 5.775348 5.182104 15.049426 4.715371 41 H 7.523889 5.205750 5.608529 13.909838 4.717778 42 H 6.396955 3.226252 2.154750 13.064659 3.916317 43 H 3.358377 7.322021 8.671749 7.725776 5.769955 44 H 7.264290 2.101882 2.150719 12.353713 4.910879 45 H 4.092172 8.462246 10.132077 5.635999 7.099726 46 H 2.467986 5.925953 8.084999 5.652460 4.800942 47 H 5.842492 9.918326 11.772729 3.488053 8.900773 48 H 4.860679 7.885885 10.086346 3.488010 7.220018 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489522 0.000000 16 C 3.167946 3.064737 1.393537 3.845121 4.493060 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216285 19 C 4.441564 4.372761 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143974 21 C 4.797849 2.528162 3.431138 6.003457 5.391952 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598210 3.473441 4.010615 6.515592 6.179347 26 C 6.158895 6.712926 8.315881 6.568161 4.720257 27 C 5.223219 5.816147 7.022154 5.362465 4.126419 28 C 7.353571 7.851415 9.420741 7.641894 5.971161 29 C 6.586489 7.097418 8.296150 6.629226 5.512086 30 C 7.536129 8.018101 9.411337 7.667378 6.300801 31 C 8.920026 9.355768 10.719825 8.979312 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859159 1.092764 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203898 3.029688 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764324 3.749627 39 H 3.732508 3.917608 2.133169 3.573581 4.907362 40 H 5.160208 5.044359 3.426038 5.651281 6.478721 41 H 5.602447 5.736747 3.423540 5.338563 6.998339 42 H 4.941577 2.861129 3.751494 6.230561 5.525948 43 H 4.949067 5.360524 7.157287 5.826014 3.494441 44 H 6.457824 4.456508 4.797956 7.242705 7.037473 45 H 6.334236 6.884700 8.582894 6.862500 4.839435 46 H 4.577706 5.205702 6.170111 4.620094 3.725573 47 H 8.291234 8.760336 10.408977 8.610940 6.866597 48 H 7.057949 7.533795 8.547115 6.969639 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400268 4.187293 6.864885 4.128033 4.807166 22 C 6.649521 7.246363 1.368322 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532541 4.156449 7.381300 5.129664 4.788936 26 C 9.123755 9.106411 2.508176 10.485429 10.473443 27 C 8.096049 7.515084 2.483991 9.392807 8.887787 28 C 10.319320 10.100442 3.778965 11.672534 11.478995 29 C 9.419340 8.686439 3.763419 10.697819 10.046573 30 C 10.451216 9.912548 4.266728 11.768533 11.285603 31 C 11.805147 11.138217 5.704769 13.107081 12.500000 32 H 2.765456 3.843357 4.315227 3.984451 4.807873 33 H 4.122918 4.471166 3.654335 5.449174 5.722862 34 H 2.942333 4.211022 4.673940 4.230574 5.211020 35 H 4.556153 3.776736 4.068851 5.573183 4.937088 36 H 3.387584 2.956007 5.334729 4.162744 3.802222 37 H 4.577955 4.587849 4.291156 5.535412 5.539270 38 H 3.963754 2.855140 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333091 4.694742 7.089119 3.995673 5.206049 43 H 7.564739 8.281327 2.213398 8.911513 9.543469 44 H 5.406875 4.676009 8.122762 5.876327 5.191858 45 H 9.247604 9.498320 2.735502 10.612419 10.840038 46 H 7.326592 6.549366 2.672384 8.578587 7.911236 47 H 11.255772 11.134125 4.655525 12.617839 12.511305 48 H 9.758339 8.770118 4.633547 10.981282 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757411 8.824177 0.000000 24 C 7.927906 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218972 8.157929 0.000000 26 C 9.012337 3.023577 11.071411 1.401236 9.323903 27 C 8.091397 3.766468 9.712859 1.400757 7.972938 28 C 10.087387 4.405307 12.173983 2.421843 10.196544 29 C 9.271287 4.947955 10.947646 2.421763 8.973145 30 C 10.203607 5.203667 12.117463 2.791818 10.036472 31 C 11.465346 6.617549 13.394551 4.229876 11.154603 32 H 4.770388 4.231081 4.836002 5.697104 5.925029 33 H 3.246459 3.814678 6.102480 4.684919 3.888325 34 H 2.643255 4.438603 5.189350 5.964118 4.134463 35 H 6.320711 4.867875 5.699438 4.859998 6.509966 36 H 5.985836 5.798787 4.305958 6.373695 6.460859 37 H 6.875731 4.679307 5.931983 5.331532 7.535595 38 H 3.771414 5.620924 5.059967 5.619232 3.252218 39 H 4.683127 7.216717 3.372613 7.354121 4.242465 40 H 4.579175 8.521100 2.162894 9.984527 5.827209 41 H 5.644777 9.388118 2.141289 9.781821 5.304561 42 H 1.081180 6.856193 4.882309 8.266439 3.151920 43 H 7.552460 1.079887 9.794432 2.941807 8.485305 44 H 3.135258 8.549823 5.752519 8.770830 1.080467 45 H 9.158513 2.728224 11.316549 2.161789 9.692104 46 H 7.445137 4.029847 8.801548 2.146367 7.210310 47 H 10.962571 5.069660 13.168883 3.406335 11.133975 48 H 9.599563 5.890136 11.099448 3.406530 9.076011 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151105 8.075788 7.530083 8.391201 33 H 5.786685 4.960762 6.884724 6.204639 7.063441 34 H 6.995802 6.430003 8.227363 7.750921 8.559114 35 H 6.180107 4.658275 7.120044 5.841367 6.973954 36 H 7.649650 6.346159 8.706529 7.581233 8.675790 37 H 6.462086 5.534640 7.555425 6.775206 7.690918 38 H 6.958600 5.260829 7.820163 6.350014 7.554615 39 H 8.744959 6.944583 9.631058 8.024001 9.310143 40 H 11.155501 10.227887 12.390989 11.559729 12.575298 41 H 11.162996 9.422671 12.094956 10.502514 11.794146 42 H 9.281076 8.591594 10.435910 9.826304 10.682646 43 H 2.917277 4.303912 4.247982 5.302290 5.277676 44 H 9.943437 8.441813 10.715178 9.332900 10.435088 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388738 3.331484 0.000000 34 H 9.937601 2.564115 1.782712 0.000000 35 H 8.222544 3.061683 4.264273 4.697653 0.000000 36 H 9.960118 2.503629 4.746092 4.523805 1.777639 37 H 9.003524 2.488680 4.907942 4.832004 1.774801 38 H 8.734652 4.038609 2.564729 3.506022 3.447965 39 H 10.467098 4.296948 4.513386 4.671071 3.444024 40 H 13.940336 4.520145 6.127557 4.696906 6.459968 41 H 12.944502 5.781692 6.577699 6.218657 5.487895 42 H 11.991174 4.678798 3.637622 2.535338 6.706577 43 H 6.619906 5.167467 4.629951 5.200456 5.930457 44 H 11.464970 6.865114 4.777783 5.186223 7.124151 45 H 4.587562 6.826810 5.993574 7.001213 6.635697 46 H 4.601497 5.589835 4.455425 5.929148 3.817622 47 H 2.673790 8.951769 7.780622 9.068269 8.134865 48 H 2.673132 8.066137 6.689281 8.290383 6.069891 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088054 4.628130 2.393977 0.000000 40 H 4.983735 6.205694 5.989705 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207345 6.992179 4.582390 5.347775 4.209560 43 H 6.843344 5.656726 6.599105 8.271672 9.361426 44 H 7.147117 8.296637 3.769568 4.603987 6.602426 45 H 7.950012 6.661743 7.479968 9.249002 11.194647 46 H 5.529046 4.944589 4.338250 5.922148 9.465317 47 H 9.687206 8.461149 8.854968 10.690884 13.299186 48 H 7.836166 7.198830 6.441501 8.002400 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129700 0.000000 43 H 10.430330 7.506904 0.000000 44 H 5.508094 4.168238 9.338733 0.000000 45 H 11.601067 9.305350 2.268889 10.390936 0.000000 46 H 8.400468 8.012741 4.772822 7.647694 4.294946 47 H 13.148234 11.264309 4.704694 11.663040 2.461865 48 H 10.447010 10.245272 6.322070 9.321101 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869102437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1446 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1612 1408. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000565 -0.000003169 -0.000001803 2 9 0.000000410 -0.000002427 -0.000000298 3 9 -0.000000186 0.000001268 0.000000231 4 8 -0.000000250 0.000001388 0.000000631 5 7 -0.000000040 -0.000001242 0.000003013 6 7 0.000000207 -0.000000199 -0.000001396 7 7 -0.000000269 0.000000267 0.000003720 8 7 0.000000011 -0.000001289 0.000005091 9 7 -0.000000389 0.000002764 -0.000000581 10 6 0.000000045 0.000000028 0.000000140 11 6 0.000000150 -0.000000466 -0.000001620 12 6 0.000000183 -0.000001455 0.000001369 13 6 -0.000000027 0.000000354 0.000000289 14 6 0.000000008 0.000001046 -0.000002780 15 6 0.000000322 -0.000001053 -0.000001738 16 6 0.000000118 -0.000000885 -0.000000075 17 6 -0.000000395 0.000001930 0.000000374 18 6 0.000000300 -0.000001106 -0.000001589 19 6 0.000000028 -0.000000607 -0.000000149 20 6 -0.000000372 0.000002247 0.000000494 21 6 -0.000000026 -0.000001829 0.000003732 22 6 0.000000537 -0.000002739 -0.000001898 23 6 -0.000000152 0.000000959 0.000000296 24 6 0.000000077 -0.000000317 -0.000001366 25 6 -0.000000420 0.000000118 0.000005154 26 6 0.000000174 -0.000001164 -0.000001718 27 6 -0.000000161 0.000001327 -0.000000724 28 6 0.000000206 -0.000000385 -0.000001495 29 6 -0.000000380 0.000002160 -0.000000625 30 6 -0.000000168 0.000001275 -0.000000921 31 6 -0.000000203 0.000002104 -0.000000798 32 1 0.000000331 -0.000001438 -0.000001999 33 1 0.000000145 -0.000001407 0.000001586 34 1 0.000000323 -0.000002605 0.000000954 35 1 -0.000000164 0.000002008 -0.000002399 36 1 -0.000000070 0.000001482 -0.000002794 37 1 0.000000152 0.000000663 -0.000004040 38 1 -0.000000365 0.000001561 0.000001834 39 1 -0.000000483 0.000002902 0.000000659 40 1 0.000000289 -0.000001605 -0.000000268 41 1 -0.000000580 0.000003469 0.000000706 42 1 0.000000301 -0.000003163 0.000003239 43 1 0.000000706 -0.000003738 -0.000001870 44 1 -0.000000528 0.000001003 0.000006060 45 1 0.000000517 -0.000002428 -0.000002129 46 1 -0.000000254 0.000001993 -0.000000538 47 1 0.000000283 -0.000001023 -0.000001773 48 1 -0.000000506 0.000003419 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001656 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 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 75 164 DE= 6.32D-11 DEPred=-1.73D-12 R=-3.65D+01 Trust test=-3.65D+01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00141 0.00295 0.00411 0.00538 0.00621 Eigenvalues --- 0.00705 0.00959 0.01354 0.01521 0.01548 Eigenvalues --- 0.01643 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02291 0.02320 0.02501 Eigenvalues --- 0.02533 0.02772 0.02808 0.03080 0.04132 Eigenvalues --- 0.04918 0.05222 0.05344 0.05640 0.05717 Eigenvalues --- 0.05751 0.05865 0.06958 0.07134 0.07379 Eigenvalues --- 0.07898 0.08510 0.08820 0.09297 0.12413 Eigenvalues --- 0.14735 0.15065 0.15491 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16059 0.16100 0.16357 0.17304 Eigenvalues --- 0.17730 0.19729 0.20904 0.21369 0.22045 Eigenvalues --- 0.22527 0.22752 0.23322 0.23933 0.24141 Eigenvalues --- 0.24307 0.24622 0.24933 0.24987 0.25245 Eigenvalues --- 0.25329 0.25883 0.26001 0.27164 0.28045 Eigenvalues --- 0.28603 0.29234 0.29769 0.31175 0.31802 Eigenvalues --- 0.32725 0.33950 0.34200 0.34322 0.34574 Eigenvalues --- 0.34580 0.34685 0.34811 0.35253 0.35335 Eigenvalues --- 0.35474 0.35538 0.35572 0.35608 0.35663 Eigenvalues --- 0.35726 0.35779 0.36005 0.36112 0.36576 Eigenvalues --- 0.37061 0.40561 0.41464 0.42378 0.42697 Eigenvalues --- 0.43193 0.43585 0.44634 0.45953 0.46458 Eigenvalues --- 0.46848 0.47178 0.47371 0.47598 0.47694 Eigenvalues --- 0.48127 0.49889 0.50212 0.50700 0.52687 Eigenvalues --- 0.52929 0.53362 0.55079 0.56585 0.60985 Eigenvalues --- 0.64004 0.67610 1.30359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.01761240D-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: 0.12811 0.87189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 -0.00000 2.03538 A30 1.91706 0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 -0.00000 0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 0.00000 2.06710 A52 2.12485 -0.00000 -0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.585255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554385 2.612622 2 9 0 -3.554112 -0.918774 1.742597 3 9 0 -6.940534 -0.985282 -1.485675 4 8 0 -0.784110 0.303330 -1.225309 5 7 0 -2.199485 2.004266 0.782266 6 7 0 1.568154 -1.038735 0.239118 7 7 0 -1.991295 2.741575 -0.328045 8 7 0 -3.824384 3.467271 0.764436 9 7 0 8.693704 0.786755 -1.728520 10 6 0 -1.506140 -0.181077 -0.119012 11 6 0 -0.868127 -1.540053 0.288635 12 6 0 -1.384173 0.833181 1.043671 13 6 0 -2.976522 -0.397995 -0.489640 14 6 0 -0.782416 -2.491859 -0.907151 15 6 0 0.497506 -1.352343 0.898680 16 6 0 -3.934371 -0.761378 0.455042 17 6 0 -3.421648 -0.240890 -1.802849 18 6 0 2.667403 -0.934163 1.067758 19 6 0 -5.270290 -0.964698 0.156671 20 6 0 -4.753930 -0.436083 -2.156037 21 6 0 -3.301397 2.439505 1.411880 22 6 0 2.413737 -1.176012 2.390432 23 6 0 -5.653372 -0.794677 -1.165189 24 6 0 3.972003 -0.574265 0.481007 25 6 0 -2.989413 3.607825 -0.293991 26 6 0 5.156443 -0.667253 1.223919 27 6 0 4.031451 -0.129856 -0.846053 28 6 0 6.373271 -0.316063 0.661469 29 6 0 5.243962 0.222331 -1.419648 30 6 0 6.418307 0.131017 -0.664604 31 6 0 7.678724 0.494255 -1.254026 32 1 0 -1.521189 -1.971804 1.054350 33 1 0 -0.339219 1.142136 1.125838 34 1 0 -1.713634 0.407237 1.991268 35 1 0 -0.121851 -2.072995 -1.666959 36 1 0 -1.771667 -2.649983 -1.342625 37 1 0 -0.383960 -3.456936 -0.587180 38 1 0 -1.023635 1.239245 -1.343977 39 1 0 -2.696353 0.033157 -2.559911 40 1 0 -5.980226 -1.242364 0.925469 41 1 0 -5.096618 -0.315121 -3.176450 42 1 0 -3.668979 1.986787 2.322308 43 1 0 3.092687 -1.145343 3.229625 44 1 0 -3.111398 4.364571 -1.055480 45 1 0 5.134140 -1.028022 2.246474 46 1 0 3.114007 -0.062540 -1.418696 47 1 0 7.288002 -0.391172 1.238465 48 1 0 5.287311 0.568494 -2.446195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974393 3.361758 6.046363 2.987779 0.000000 6 N 2.561299 5.339705 8.681909 3.078771 4.873394 7 N 5.886106 4.486436 6.302740 2.864859 1.348984 8 N 7.043135 4.501915 5.882059 4.817974 2.186549 9 N 9.345893 12.843928 15.736216 9.503467 11.244907 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569195 2.875148 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827081 14 C 3.953737 4.144643 6.366073 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258026 9.941584 4.324638 5.692317 19 C 6.533484 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595010 21 C 5.818009 3.383973 5.776531 4.225487 1.341662 22 C 1.715563 6.008418 10.127339 5.048590 5.829424 23 C 7.477920 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638894 11.095956 5.128577 6.695284 25 C 7.008511 4.995666 6.174796 4.080490 2.086557 26 C 4.699586 8.729608 12.400802 6.498532 7.838478 27 C 4.972453 8.053836 11.023853 4.849857 6.784575 28 C 6.074763 10.004251 13.502425 7.427764 8.882041 29 C 6.290038 9.418494 12.244372 6.031748 7.964209 30 C 6.756563 10.312410 13.430522 7.226264 8.936936 31 C 8.190394 11.711234 14.695761 8.465036 10.198314 32 H 2.790084 2.390676 6.065827 3.303992 4.042678 33 H 3.267964 3.868240 7.411024 2.535629 2.078918 34 H 3.213934 2.281995 6.430298 3.349803 2.061125 35 H 4.399211 4.973702 6.907273 2.506105 5.190310 36 H 4.819706 3.961413 5.432208 3.116263 5.134221 37 H 3.893097 4.681879 7.064350 3.834962 5.915762 38 H 5.159790 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950562 2.580395 2.608046 5.832207 4.985491 41 H 8.324263 5.190448 2.589954 4.773590 5.426267 42 H 5.674317 2.965054 5.834124 4.872585 2.128720 43 H 2.451872 6.814875 11.087164 6.080678 6.626966 44 H 7.964916 5.994912 6.593047 4.683886 3.127289 45 H 4.425597 8.703537 12.638375 6.989382 8.069742 46 H 4.903155 7.429046 10.097017 3.920023 6.111392 47 H 6.776311 10.866644 14.499143 8.468265 9.795848 48 H 7.116034 9.895893 12.363535 6.198631 8.278678 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952254 13.042336 0.000000 10 C 3.211715 2.970011 4.411936 10.371308 0.000000 11 C 2.487817 4.469244 5.834306 10.045474 1.555651 12 C 3.587145 2.427380 3.601532 10.452311 1.547717 13 C 4.647119 3.294493 4.151127 11.795450 1.531810 14 C 2.991768 5.402368 6.896303 10.060855 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081599 4.241378 12.908638 2.561756 17 C 5.450166 3.621608 4.528090 12.159084 2.551089 18 C 1.380554 6.096129 7.849072 6.862728 4.403865 19 C 6.839341 4.972245 4.701316 14.199108 3.854723 20 C 6.787393 4.590339 4.962800 13.509884 3.842218 21 C 6.098037 2.198852 1.322498 12.509043 3.526192 22 C 2.315602 6.491681 7.944690 7.762487 4.759479 23 C 7.360847 5.159136 5.023231 14.444959 4.320940 24 C 2.460231 6.870974 8.786238 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104195 4.072653 26 C 3.739472 8.069626 9.897508 4.831486 6.813944 27 C 2.841037 6.692303 8.789035 4.832756 5.585349 28 C 4.877478 8.960706 10.877334 3.508941 7.919122 29 C 4.225324 7.738678 9.875969 3.509230 6.886093 30 C 5.070406 8.811906 10.866713 2.596025 7.949335 31 C 6.474458 9.970815 12.051328 1.157967 9.279334 32 H 3.328552 4.934365 5.913737 10.940661 2.140959 33 H 3.029941 2.720540 4.205145 9.479839 2.159224 34 H 3.991365 3.302339 3.914612 11.058641 2.200556 35 H 2.749352 5.335503 7.093304 9.268008 2.809225 36 H 4.031431 5.490584 6.787794 11.021982 2.768254 37 H 3.215775 6.408761 7.849078 10.085413 3.494241 38 H 3.796413 2.055597 4.153757 9.735466 1.936663 39 H 5.212440 3.579645 4.910893 11.445196 2.724058 40 H 7.582254 5.775347 5.182108 15.049426 4.715371 41 H 7.523889 5.205750 5.608534 13.909839 4.717778 42 H 6.396955 3.226252 2.154750 13.064656 3.916319 43 H 3.358377 7.322023 8.671749 7.725775 5.769955 44 H 7.264290 2.101882 2.150719 12.353711 4.910880 45 H 4.092170 8.462260 10.132090 5.635999 7.099730 46 H 2.467989 5.925934 8.084980 5.652460 4.800936 47 H 5.842491 9.918337 11.772740 3.488053 8.900776 48 H 4.860681 7.885870 10.086329 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493060 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797850 2.528162 3.431140 6.003459 5.391952 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598210 3.473441 4.010616 6.515593 6.179348 26 C 6.158894 6.712931 8.315883 6.568157 4.720257 27 C 5.223221 5.816140 7.022152 5.362472 4.126420 28 C 7.353570 7.851419 9.420743 7.641891 5.971161 29 C 6.586491 7.097412 8.296149 6.629231 5.512086 30 C 7.536130 8.018100 9.411338 7.667379 6.300801 31 C 8.920026 9.355767 10.719826 8.979314 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092764 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203898 3.029688 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732508 3.917608 2.133169 3.573580 4.907361 40 H 5.160207 5.044359 3.426038 5.651280 6.478721 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941579 2.861129 3.751497 6.230563 5.525948 43 H 4.949067 5.360525 7.157287 5.826014 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037473 45 H 6.334234 6.884709 8.582896 6.862492 4.839433 46 H 4.577709 5.205689 6.170107 4.620106 3.725575 47 H 8.291233 8.760343 10.408979 8.610934 6.866596 48 H 7.057951 7.533785 8.547113 6.969648 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400271 4.187297 6.864884 4.128037 4.807170 22 C 6.649521 7.246363 1.368322 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532542 4.156451 7.381300 5.129666 4.788938 26 C 9.123756 9.106412 2.508176 10.485430 10.473444 27 C 8.096048 7.515083 2.483991 9.392806 8.887787 28 C 10.319321 10.100443 3.778965 11.672534 11.478996 29 C 9.419339 8.686438 3.763419 10.697819 10.046573 30 C 10.451215 9.912549 4.266727 11.768533 11.285604 31 C 11.805147 11.138218 5.704769 13.107081 12.500001 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654335 5.449174 5.722862 34 H 2.942333 4.211021 4.673940 4.230574 5.211020 35 H 4.556153 3.776736 4.068852 5.573183 4.937087 36 H 3.387584 2.956006 5.334729 4.162744 3.802221 37 H 4.577955 4.587848 4.291156 5.535412 5.539269 38 H 3.963754 2.855141 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333095 4.694745 7.089118 3.995678 5.206053 43 H 7.564739 8.281327 2.213398 8.911513 9.543469 44 H 5.406876 4.676011 8.122763 5.876328 5.191860 45 H 9.247606 9.498321 2.735502 10.612420 10.840038 46 H 7.326589 6.549364 2.672384 8.578585 7.911235 47 H 11.255774 11.134126 4.655525 12.617841 12.511306 48 H 9.758337 8.770117 4.633547 10.981281 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757415 8.824177 0.000000 24 C 7.927905 2.536966 9.767619 0.000000 25 C 2.091005 7.699692 5.218974 8.157929 0.000000 26 C 9.012343 3.023577 11.071412 1.401236 9.323911 27 C 8.091387 3.766467 9.712859 1.400757 7.972927 28 C 10.087392 4.405307 12.173984 2.421843 10.196551 29 C 9.271277 4.947954 10.947645 2.421763 8.973134 30 C 10.203604 5.203666 12.117463 2.791818 10.036470 31 C 11.465344 6.617548 13.394551 4.229876 11.154601 32 H 4.770389 4.231081 4.836002 5.697104 5.925029 33 H 3.246458 3.814679 6.102480 4.684919 3.888325 34 H 2.643254 4.438604 5.189349 5.964118 4.134463 35 H 6.320713 4.867875 5.699437 4.859999 6.509967 36 H 5.985838 5.798787 4.305958 6.373695 6.460860 37 H 6.875732 4.679306 5.931982 5.331532 7.535596 38 H 3.771415 5.620926 5.059967 5.619233 3.252218 39 H 4.683130 7.216717 3.372613 7.354122 4.242467 40 H 4.579179 8.521100 2.162894 9.984526 5.827211 41 H 5.644781 9.388118 2.141289 9.781822 5.304564 42 H 1.081180 6.856193 4.882314 8.266437 3.151920 43 H 7.552459 1.079887 9.794432 2.941806 8.485306 44 H 3.135258 8.549824 5.752521 8.770830 1.080467 45 H 9.158525 2.728226 11.316550 2.161789 9.692119 46 H 7.445119 4.029846 8.801547 2.146367 7.210290 47 H 10.962581 5.069660 13.168884 3.406335 11.133986 48 H 9.599548 5.890135 11.099448 3.406530 9.075994 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151107 8.075787 7.530084 8.391201 33 H 5.786692 4.960753 6.884729 6.204631 7.063440 34 H 6.995806 6.429997 8.227367 7.750915 8.559113 35 H 6.180103 4.658283 7.120042 5.841373 6.973955 36 H 7.649646 6.346165 8.706526 7.581239 8.675791 37 H 6.462080 5.534648 7.555420 6.775213 7.690919 38 H 6.958605 5.260823 7.820167 6.350009 7.554615 39 H 8.744961 6.944583 9.631060 8.024001 9.310144 40 H 11.155502 10.227886 12.390990 11.559728 12.575298 41 H 11.162997 9.422671 12.094957 10.502514 11.794147 42 H 9.281081 8.591584 10.435914 9.826295 10.682643 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943445 8.441803 10.715185 9.332889 10.435087 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388736 3.331484 0.000000 34 H 9.937600 2.564115 1.782712 0.000000 35 H 8.222546 3.061683 4.264273 4.697653 0.000000 36 H 9.960119 2.503629 4.746092 4.523805 1.777639 37 H 9.003525 2.488680 4.907942 4.832004 1.774800 38 H 8.734652 4.038609 2.564730 3.506022 3.447965 39 H 10.467099 4.296948 4.513386 4.671070 3.444023 40 H 13.940336 4.520144 6.127557 4.696905 6.459968 41 H 12.944503 5.781692 6.577699 6.218657 5.487895 42 H 11.991171 4.678799 3.637621 2.535338 6.706578 43 H 6.619904 5.167467 4.629952 5.200457 5.930457 44 H 11.464968 6.865114 4.777784 5.186223 7.124152 45 H 4.587562 6.826807 5.993586 7.001222 6.635689 46 H 4.601497 5.589838 4.455408 5.929137 3.817636 47 H 2.673790 8.951768 7.780630 9.068275 8.134860 48 H 2.673132 8.066139 6.689269 8.290374 6.069901 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088053 4.628129 2.393977 0.000000 40 H 4.983735 6.205694 5.989705 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207348 6.992181 4.582391 5.347778 4.209565 43 H 6.843344 5.656725 6.599106 8.271672 9.361426 44 H 7.147118 8.296637 3.769568 4.603989 6.602428 45 H 7.950004 6.661730 7.479975 9.249003 11.194648 46 H 5.529057 4.944605 4.338238 5.922146 9.465315 47 H 9.687201 8.461140 8.854974 10.690886 13.299187 48 H 7.836175 7.198843 6.441492 8.002399 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.430330 7.506903 0.000000 44 H 5.508097 4.168238 9.338734 0.000000 45 H 11.601067 9.305361 2.268894 10.390951 0.000000 46 H 8.400468 8.012725 4.772819 7.647673 4.294946 47 H 13.148235 11.264317 4.704695 11.663052 2.461865 48 H 10.447010 10.245258 6.322068 9.321083 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868165273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1618 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2736 1988. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000587 -0.000003167 -0.000001884 2 9 0.000000405 -0.000002432 -0.000000312 3 9 -0.000000199 0.000001270 0.000000231 4 8 -0.000000258 0.000001411 0.000000633 5 7 -0.000000017 -0.000001170 0.000002989 6 7 0.000000163 -0.000000188 -0.000001436 7 7 -0.000000271 0.000000243 0.000003839 8 7 -0.000000095 -0.000001265 0.000005085 9 7 -0.000000385 0.000002763 -0.000000589 10 6 0.000000004 0.000000009 0.000000162 11 6 0.000000161 -0.000000447 -0.000001608 12 6 0.000000150 -0.000001419 0.000001385 13 6 -0.000000051 0.000000346 0.000000230 14 6 0.000000010 0.000001034 -0.000002782 15 6 0.000000278 -0.000001079 -0.000001665 16 6 0.000000132 -0.000000878 -0.000000095 17 6 -0.000000342 0.000001928 0.000000448 18 6 0.000000306 -0.000001108 -0.000001559 19 6 0.000000074 -0.000000614 -0.000000095 20 6 -0.000000384 0.000002254 0.000000484 21 6 0.000000059 -0.000001961 0.000003714 22 6 0.000000527 -0.000002757 -0.000001845 23 6 -0.000000167 0.000000964 0.000000260 24 6 0.000000070 -0.000000311 -0.000001376 25 6 -0.000000356 0.000000122 0.000005101 26 6 0.000000261 -0.000001106 -0.000001683 27 6 -0.000000140 0.000001298 -0.000000809 28 6 0.000000184 -0.000000303 -0.000001539 29 6 -0.000000279 0.000002089 -0.000000598 30 6 -0.000000138 0.000001284 -0.000000956 31 6 -0.000000321 0.000002078 -0.000000734 32 1 0.000000346 -0.000001432 -0.000002010 33 1 0.000000129 -0.000001420 0.000001578 34 1 0.000000339 -0.000002595 0.000000943 35 1 -0.000000163 0.000002008 -0.000002403 36 1 -0.000000061 0.000001484 -0.000002793 37 1 0.000000150 0.000000664 -0.000004044 38 1 -0.000000355 0.000001546 0.000001827 39 1 -0.000000492 0.000002905 0.000000661 40 1 0.000000277 -0.000001609 -0.000000271 41 1 -0.000000586 0.000003476 0.000000700 42 1 0.000000288 -0.000003150 0.000003237 43 1 0.000000713 -0.000003739 -0.000001869 44 1 -0.000000537 0.000001025 0.000006053 45 1 0.000000500 -0.000002371 -0.000002098 46 1 -0.000000260 0.000001932 -0.000000558 47 1 0.000000255 -0.000000963 -0.000001751 48 1 -0.000000513 0.000003351 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 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 75 165 DE= -3.59D-11 DEPred=-1.59D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00214 0.00304 0.00411 0.00544 0.00625 Eigenvalues --- 0.00705 0.00958 0.01348 0.01520 0.01545 Eigenvalues --- 0.01644 0.01844 0.01960 0.02090 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02204 0.02211 0.02217 0.02238 0.02267 Eigenvalues --- 0.02273 0.02282 0.02290 0.02321 0.02501 Eigenvalues --- 0.02530 0.02770 0.02813 0.03097 0.04131 Eigenvalues --- 0.04914 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06949 0.07140 0.07353 Eigenvalues --- 0.07885 0.08508 0.08789 0.09282 0.12403 Eigenvalues --- 0.14670 0.14949 0.15468 0.15953 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16356 0.17292 Eigenvalues --- 0.17697 0.19650 0.20889 0.21214 0.22045 Eigenvalues --- 0.22510 0.22753 0.23314 0.23935 0.24126 Eigenvalues --- 0.24306 0.24613 0.24931 0.24986 0.25245 Eigenvalues --- 0.25330 0.25876 0.25997 0.27166 0.28033 Eigenvalues --- 0.28521 0.29228 0.29770 0.31174 0.31766 Eigenvalues --- 0.32715 0.33951 0.34195 0.34312 0.34573 Eigenvalues --- 0.34580 0.34685 0.34806 0.35215 0.35322 Eigenvalues --- 0.35473 0.35538 0.35560 0.35599 0.35663 Eigenvalues --- 0.35724 0.35775 0.36005 0.36112 0.36553 Eigenvalues --- 0.37059 0.40542 0.41221 0.42377 0.42646 Eigenvalues --- 0.43133 0.43558 0.44578 0.45945 0.46420 Eigenvalues --- 0.46847 0.47114 0.47368 0.47581 0.47681 Eigenvalues --- 0.48121 0.49886 0.50168 0.50470 0.52678 Eigenvalues --- 0.52929 0.53321 0.55079 0.56580 0.60892 Eigenvalues --- 0.64001 0.67429 1.30350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.09845599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13922145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 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0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95580 -0.00000 0.00000 -0.00004 -0.00004 -2.95584 D90 0.18590 -0.00000 0.00000 -0.00004 -0.00004 0.18586 D91 0.19424 -0.00000 0.00000 -0.00004 -0.00004 0.19419 D92 -2.94725 -0.00000 0.00000 -0.00004 -0.00004 -2.94729 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 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0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000025 0.000004 NO Predicted change in Energy=-1.049212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554391 2.612618 2 9 0 -3.554112 -0.918782 1.742594 3 9 0 -6.940534 -0.985270 -1.485679 4 8 0 -0.784110 0.303336 -1.225306 5 7 0 -2.199484 2.004263 0.782277 6 7 0 1.568154 -1.038737 0.239115 7 7 0 -1.991294 2.741578 -0.328030 8 7 0 -3.824389 3.467262 0.764449 9 7 0 8.693705 0.786750 -1.728523 10 6 0 -1.506140 -0.181076 -0.119011 11 6 0 -0.868126 -1.540054 0.288629 12 6 0 -1.384173 0.833176 1.043676 13 6 0 -2.976522 -0.397991 -0.489641 14 6 0 -0.782414 -2.491854 -0.907161 15 6 0 0.497506 -1.352346 0.898676 16 6 0 -3.934371 -0.761379 0.455040 17 6 0 -3.421647 -0.240879 -1.802849 18 6 0 2.667403 -0.934165 1.067756 19 6 0 -5.270290 -0.964697 0.156668 20 6 0 -4.753930 -0.436070 -2.156038 21 6 0 -3.301401 2.439494 1.411889 22 6 0 2.413736 -1.176016 2.390430 23 6 0 -5.653372 -0.794668 -1.165191 24 6 0 3.972003 -0.574266 0.481006 25 6 0 -2.989415 3.607825 -0.293975 26 6 0 5.156437 -0.667209 1.223933 27 6 0 4.031458 -0.129904 -0.846069 28 6 0 6.373265 -0.316020 0.661482 29 6 0 5.243969 0.222281 -1.419665 30 6 0 6.418307 0.131013 -0.664606 31 6 0 7.678725 0.494251 -1.254028 32 1 0 -1.521189 -1.971809 1.054342 33 1 0 -0.339218 1.142131 1.125843 34 1 0 -1.713633 0.407229 1.991271 35 1 0 -0.121849 -2.072986 -1.666966 36 1 0 -1.771666 -2.649976 -1.342637 37 1 0 -0.383960 -3.456933 -0.587195 38 1 0 -1.023634 1.239252 -1.343969 39 1 0 -2.696352 0.033171 -2.559909 40 1 0 -5.980227 -1.242366 0.925465 41 1 0 -5.096618 -0.315102 -3.176450 42 1 0 -3.668984 1.986771 2.322314 43 1 0 3.092685 -1.145351 3.229623 44 1 0 -3.111400 4.364574 -1.055460 45 1 0 5.134130 -1.027939 2.246501 46 1 0 3.114019 -0.062622 -1.418724 47 1 0 7.287991 -0.391092 1.238491 48 1 0 5.287322 0.568408 -2.446224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533254 4.239683 6.295226 0.000000 5 N 4.974388 3.361758 6.046361 2.987779 0.000000 6 N 2.561299 5.339705 8.681910 3.078772 4.873395 7 N 5.886102 4.486437 6.302739 2.864860 1.348984 8 N 7.043131 4.501910 5.882047 4.817971 2.186550 9 N 9.345894 12.843929 15.736215 9.503467 11.244911 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569191 2.875149 6.370050 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953739 4.144643 6.366075 2.813237 5.007729 15 C 1.744948 4.161223 7.819484 2.982469 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258026 9.941585 4.324637 5.692315 19 C 6.533483 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107543 2.352072 4.143966 4.595009 21 C 5.818004 3.383969 5.776522 4.225485 1.341662 22 C 1.715563 6.008416 10.127338 5.048588 5.829420 23 C 7.477919 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638894 11.095956 5.128576 6.695284 25 C 7.008507 4.995665 6.174790 4.080490 2.086557 26 C 4.699586 8.729602 12.400801 6.498525 7.838456 27 C 4.972455 8.053842 11.023855 4.849867 6.784602 28 C 6.074763 10.004246 13.502424 7.427758 8.882023 29 C 6.290039 9.418500 12.244373 6.031756 7.964233 30 C 6.756564 10.312411 13.430521 7.226264 8.936938 31 C 8.190395 11.711235 14.695761 8.465036 10.198318 32 H 2.790085 2.390676 6.065828 3.303992 4.042678 33 H 3.267960 3.868241 7.411023 2.535628 2.078918 34 H 3.213929 2.281996 6.430299 3.349802 2.061125 35 H 4.399211 4.973702 6.907276 2.506105 5.190310 36 H 4.819708 3.961414 5.432210 3.116262 5.134221 37 H 3.893101 4.681879 7.064351 3.834962 5.915762 38 H 5.159787 4.537323 6.322838 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911814 40 H 6.950562 2.580396 2.608045 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426266 42 H 5.674313 2.965047 5.834113 4.872583 2.128720 43 H 2.451872 6.814873 11.087163 6.080676 6.626962 44 H 7.964912 5.994910 6.593041 4.683885 3.127289 45 H 4.425597 8.703527 12.638375 6.989371 8.069703 46 H 4.903157 7.429058 10.097020 3.920044 6.111443 47 H 6.776310 10.866636 14.499141 8.468255 9.795818 48 H 7.116036 9.895903 12.363537 6.198644 8.278718 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046952 2.253966 0.000000 9 N 7.614294 10.952257 13.042344 0.000000 10 C 3.211716 2.970012 4.411933 10.371309 0.000000 11 C 2.487817 4.469244 5.834304 10.045474 1.555651 12 C 3.587146 2.427380 3.601532 10.452314 1.547717 13 C 4.647120 3.294493 4.151121 11.795450 1.531810 14 C 2.991767 5.402369 6.896300 10.060851 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081599 4.241372 12.908638 2.561756 17 C 5.450166 3.621609 4.528082 12.159083 2.551089 18 C 1.380554 6.096127 7.849071 6.862728 4.403864 19 C 6.839342 4.972245 4.701307 14.199108 3.854723 20 C 6.787394 4.590339 4.962790 13.509883 3.842218 21 C 6.098037 2.198852 1.322498 12.509049 3.526189 22 C 2.315601 6.491676 7.944687 7.762489 4.759477 23 C 7.360848 5.159136 5.023220 14.444959 4.320940 24 C 2.460230 6.870973 8.786240 5.387843 5.524913 25 C 6.530403 1.322040 1.355434 12.104201 4.072652 26 C 3.739475 8.069602 9.897485 4.831486 6.813938 27 C 2.841033 6.692333 8.789067 4.832756 5.585358 28 C 4.877480 8.960686 10.877315 3.508941 7.919116 29 C 4.225321 7.738705 9.876000 3.509230 6.886100 30 C 5.070406 8.811909 10.866719 2.596025 7.949335 31 C 6.474457 9.970818 12.051335 1.157967 9.279335 32 H 3.328552 4.934366 5.913735 10.940660 2.140959 33 H 3.029941 2.720539 4.205146 9.479842 2.159224 34 H 3.991365 3.302339 3.914612 11.058643 2.200557 35 H 2.749350 5.335504 7.093302 9.268003 2.809225 36 H 4.031430 5.490584 6.787789 11.021977 2.768254 37 H 3.215775 6.408762 7.849074 10.085409 3.494241 38 H 3.796414 2.055598 4.153755 9.735467 1.936663 39 H 5.212441 3.579645 4.910886 11.445195 2.724058 40 H 7.582255 5.775347 5.182099 15.049426 4.715371 41 H 7.523890 5.205749 5.608523 13.909838 4.717778 42 H 6.396955 3.226252 2.154750 13.064663 3.916316 43 H 3.358377 7.322019 8.671747 7.725778 5.769954 44 H 7.264291 2.101882 2.150719 12.353718 4.910879 45 H 4.092176 8.462219 10.132047 5.635999 7.099719 46 H 2.467981 5.925991 8.085037 5.652460 4.800953 47 H 5.842494 9.918304 11.772706 3.488053 8.900767 48 H 4.860676 7.885916 10.086380 3.488010 7.220026 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061485 0.000000 15 C 1.507429 2.887602 3.860970 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845122 4.493060 17 C 3.547197 3.661640 1.395470 3.582554 4.888083 18 C 3.670709 4.420333 5.879359 4.269418 2.216285 19 C 4.441564 4.372761 2.449539 4.858494 5.828235 20 C 4.721721 4.817097 2.436700 4.643154 6.143974 21 C 4.797847 2.528162 3.431135 6.003456 5.391951 22 C 3.914168 4.502745 6.160764 4.777124 2.434822 23 C 5.056458 5.074942 2.789130 5.164614 6.511824 24 C 4.939292 5.566517 7.018207 5.311180 3.584967 25 C 5.598209 3.473441 4.010613 6.515591 6.179347 26 C 6.158897 6.712914 8.315878 6.568169 4.720259 27 C 5.223216 5.816160 7.022157 5.362453 4.126417 28 C 7.353573 7.851405 9.420739 7.641901 5.971163 29 C 6.586487 7.097430 8.296153 6.629215 5.512084 30 C 7.536129 8.018102 9.411338 7.667376 6.300801 31 C 8.920025 9.355769 10.719826 8.979310 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859159 1.092764 3.455016 4.187526 2.640858 34 H 2.721356 1.089914 2.897964 4.203898 3.029687 35 H 2.159931 4.169751 3.512956 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227088 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917608 2.133169 3.573581 4.907362 40 H 5.160208 5.044360 3.426038 5.651282 6.478721 41 H 5.602448 5.736747 3.423540 5.338564 6.998339 42 H 4.941576 2.861129 3.751491 6.230560 5.525947 43 H 4.949067 5.360521 7.157286 5.826015 3.494440 44 H 6.457823 4.456507 4.797955 7.242704 7.037473 45 H 6.334241 6.884679 8.582889 6.862517 4.839438 46 H 4.577700 5.205727 6.170118 4.620071 3.725570 47 H 8.291237 8.760320 10.408973 8.610951 6.866599 48 H 7.057945 7.533814 8.547120 6.969621 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400265 4.187290 6.864884 4.128029 4.807162 22 C 6.649520 7.246362 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532539 4.156447 7.381299 5.129661 4.788933 26 C 9.123752 9.106410 2.508176 10.485427 10.473443 27 C 8.096053 7.515086 2.483991 9.392810 8.887789 28 C 10.319318 10.100440 3.778965 11.672532 11.478994 29 C 9.419343 8.686441 3.763419 10.697822 10.046574 30 C 10.451216 9.912548 4.266728 11.768534 11.285603 31 C 11.805147 11.138217 5.704770 13.107081 12.500001 32 H 2.765457 3.843358 4.315227 3.984451 4.807873 33 H 4.122918 4.471166 3.654333 5.449174 5.722861 34 H 2.942334 4.211022 4.673937 4.230575 5.211021 35 H 4.556154 3.776738 4.068851 5.573185 4.937090 36 H 3.387585 2.956008 5.334729 4.162746 3.802223 37 H 4.577956 4.587850 4.291157 5.535413 5.539271 38 H 3.963754 2.855140 4.915681 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333087 4.694738 7.089118 3.995668 5.206044 43 H 7.564738 8.281326 2.213398 8.911511 9.543468 44 H 5.406874 4.676007 8.122761 5.876324 5.191854 45 H 9.247600 9.498317 2.735503 10.612416 10.840037 46 H 7.326599 6.549371 2.672384 8.578592 7.911240 47 H 11.255768 11.134122 4.655525 12.617836 12.511304 48 H 9.758345 8.770122 4.633547 10.981286 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757406 8.824177 0.000000 24 C 7.927906 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218968 8.157930 0.000000 26 C 9.012322 3.023575 11.071410 1.401236 9.323886 27 C 8.091415 3.766471 9.712861 1.400757 7.972959 28 C 10.087375 4.405306 12.173982 2.421843 10.196531 29 C 9.271304 4.947957 10.947647 2.421763 8.973165 30 C 10.203609 5.203668 12.117463 2.791819 10.036475 31 C 11.465349 6.617550 13.394551 4.229877 11.154606 32 H 4.770387 4.231082 4.836003 5.697104 5.925028 33 H 3.246459 3.814675 6.102480 4.684919 3.888325 34 H 2.643255 4.438599 5.189350 5.964117 4.134464 35 H 6.320710 4.867875 5.699440 4.859997 6.509966 36 H 5.985834 5.798788 4.305960 6.373694 6.460857 37 H 6.875729 4.679309 5.931984 5.331532 7.535594 38 H 3.771413 5.620923 5.059966 5.619233 3.252218 39 H 4.683124 7.216716 3.372613 7.354122 4.242463 40 H 4.579171 8.521100 2.162894 9.984527 5.827207 41 H 5.644773 9.388117 2.141289 9.781822 5.304557 42 H 1.081180 6.856190 4.882304 8.266439 3.151920 43 H 7.552457 1.079887 9.794431 2.941808 8.485303 44 H 3.135258 8.549820 5.752516 8.770831 1.080467 45 H 9.158485 2.728221 11.316548 2.161789 9.692075 46 H 7.445171 4.029850 8.801551 2.146367 7.210350 47 H 10.962550 5.069658 13.168881 3.406335 11.133951 48 H 9.599592 5.890139 11.099451 3.406530 9.076046 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151103 8.075790 7.530080 8.391200 33 H 5.786671 4.960778 6.884713 6.204653 7.063442 34 H 6.995790 6.430014 8.227353 7.750930 8.559114 35 H 6.180114 4.658262 7.120050 5.841354 6.973951 36 H 7.649658 6.346148 8.706535 7.581222 8.675788 37 H 6.462100 5.534623 7.555436 6.775191 7.690916 38 H 6.958591 5.260841 7.820156 6.350025 7.554616 39 H 8.744958 6.944586 9.631057 8.024003 9.310143 40 H 11.155499 10.227890 12.390987 11.559732 12.575299 41 H 11.162996 9.422672 12.094956 10.502515 11.794146 42 H 9.281062 8.591611 10.435899 9.826320 10.682648 43 H 2.917273 4.303916 4.247981 5.302294 5.277678 44 H 9.943420 8.441836 10.715164 9.332922 10.435091 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388739 3.331485 0.000000 34 H 9.937601 2.564116 1.782712 0.000000 35 H 8.222541 3.061683 4.264272 4.697653 0.000000 36 H 9.960115 2.503629 4.746091 4.523806 1.777639 37 H 9.003521 2.488679 4.907942 4.832004 1.774801 38 H 8.734653 4.038609 2.564729 3.506022 3.447965 39 H 10.467098 4.296948 4.513385 4.671071 3.444026 40 H 13.940336 4.520145 6.127557 4.696907 6.459970 41 H 12.944502 5.781693 6.577698 6.218658 5.487898 42 H 11.991177 4.678796 3.637623 2.535339 6.706575 43 H 6.619908 5.167467 4.629948 5.200452 5.930457 44 H 11.464974 6.865113 4.777783 5.186223 7.124151 45 H 4.587562 6.826816 5.993548 7.001193 6.635712 46 H 4.601496 5.589830 4.455457 5.929169 3.817595 47 H 2.673790 8.951773 7.780603 9.068254 8.134875 48 H 2.673132 8.066132 6.689304 8.290399 6.069872 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088054 4.628130 2.393977 0.000000 40 H 4.983737 6.205695 5.989705 4.955669 0.000000 41 H 4.457557 6.227720 4.728974 2.502537 4.297242 42 H 6.207343 6.992177 4.582390 5.347772 4.209555 43 H 6.843345 5.656727 6.599103 8.271671 9.361425 44 H 7.147116 8.296636 3.769568 4.603985 6.602424 45 H 7.950028 6.661769 7.479953 9.249000 11.194644 46 H 5.529024 4.944557 4.338276 5.922153 9.465322 47 H 9.687217 8.461167 8.854956 10.690882 13.299183 48 H 7.836148 7.198806 6.441519 8.002404 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129696 0.000000 43 H 10.430329 7.506901 0.000000 44 H 5.508090 4.168238 9.338730 0.000000 45 H 11.601067 9.305324 2.268879 10.390905 0.000000 46 H 8.400471 8.012772 4.772828 7.647736 4.294946 47 H 13.148233 11.264289 4.704690 11.663015 2.461864 48 H 10.447011 10.245298 6.322076 9.321139 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870293256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1525 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000602 -0.000003166 -0.000001761 2 9 0.000000412 -0.000002425 -0.000000303 3 9 -0.000000201 0.000001269 0.000000220 4 8 -0.000000251 0.000001379 0.000000626 5 7 -0.000000086 -0.000001262 0.000002928 6 7 0.000000227 -0.000000214 -0.000001380 7 7 -0.000000305 0.000000321 0.000003729 8 7 0.000000013 -0.000001258 0.000005099 9 7 -0.000000408 0.000002770 -0.000000567 10 6 0.000000060 0.000000061 0.000000139 11 6 0.000000154 -0.000000481 -0.000001623 12 6 0.000000206 -0.000001447 0.000001365 13 6 -0.000000021 0.000000339 0.000000357 14 6 0.000000004 0.000001067 -0.000002762 15 6 0.000000259 -0.000001039 -0.000001815 16 6 0.000000173 -0.000000879 -0.000000068 17 6 -0.000000447 0.000001925 0.000000317 18 6 0.000000386 -0.000001111 -0.000001508 19 6 -0.000000032 -0.000000606 -0.000000198 20 6 -0.000000338 0.000002253 0.000000496 21 6 -0.000000023 -0.000001806 0.000003802 22 6 0.000000552 -0.000002708 -0.000001967 23 6 -0.000000132 0.000000952 0.000000331 24 6 0.000000091 -0.000000324 -0.000001339 25 6 -0.000000341 0.000000038 0.000005111 26 6 0.000000048 -0.000001199 -0.000001780 27 6 -0.000000188 0.000001309 -0.000000578 28 6 0.000000192 -0.000000466 -0.000001322 29 6 -0.000000573 0.000002205 -0.000000754 30 6 -0.000000259 0.000001240 -0.000000814 31 6 0.000000092 0.000002168 -0.000000952 32 1 0.000000319 -0.000001444 -0.000001993 33 1 0.000000142 -0.000001401 0.000001601 34 1 0.000000308 -0.000002618 0.000000958 35 1 -0.000000163 0.000002008 -0.000002407 36 1 -0.000000081 0.000001483 -0.000002798 37 1 0.000000156 0.000000659 -0.000004038 38 1 -0.000000354 0.000001570 0.000001831 39 1 -0.000000486 0.000002897 0.000000664 40 1 0.000000298 -0.000001605 -0.000000256 41 1 -0.000000574 0.000003466 0.000000716 42 1 0.000000287 -0.000003193 0.000003257 43 1 0.000000675 -0.000003736 -0.000001893 44 1 -0.000000534 0.000001007 0.000006058 45 1 0.000000541 -0.000002437 -0.000002175 46 1 -0.000000243 0.000002023 -0.000000550 47 1 0.000000318 -0.000001039 -0.000001790 48 1 -0.000000476 0.000003457 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000098 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 75 166 DE= -1.82D-12 DEPred=-1.05D-11 R= 1.73D-01 Trust test= 1.73D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00112 0.00298 0.00411 0.00538 0.00621 Eigenvalues --- 0.00712 0.00960 0.01356 0.01521 0.01552 Eigenvalues --- 0.01644 0.01844 0.01961 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02218 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02294 0.02320 0.02501 Eigenvalues --- 0.02534 0.02773 0.02810 0.03083 0.04133 Eigenvalues --- 0.04920 0.05222 0.05344 0.05640 0.05718 Eigenvalues --- 0.05751 0.05864 0.06962 0.07134 0.07388 Eigenvalues --- 0.07908 0.08512 0.08841 0.09307 0.12417 Eigenvalues --- 0.14751 0.15136 0.15510 0.15955 0.15985 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16027 0.16059 0.16100 0.16358 0.17310 Eigenvalues --- 0.17759 0.19783 0.20914 0.21500 0.22046 Eigenvalues --- 0.22538 0.22751 0.23329 0.23931 0.24153 Eigenvalues --- 0.24308 0.24634 0.24936 0.24987 0.25245 Eigenvalues --- 0.25328 0.25887 0.26004 0.27167 0.28050 Eigenvalues --- 0.28649 0.29241 0.29765 0.31178 0.31832 Eigenvalues --- 0.32732 0.33949 0.34205 0.34332 0.34574 Eigenvalues --- 0.34580 0.34685 0.34816 0.35280 0.35335 Eigenvalues --- 0.35475 0.35538 0.35580 0.35621 0.35663 Eigenvalues --- 0.35729 0.35785 0.36006 0.36111 0.36597 Eigenvalues --- 0.37054 0.40534 0.41619 0.42344 0.42704 Eigenvalues --- 0.43258 0.43620 0.44667 0.45953 0.46498 Eigenvalues --- 0.46850 0.47236 0.47382 0.47606 0.47716 Eigenvalues --- 0.48122 0.49890 0.50239 0.50939 0.52688 Eigenvalues --- 0.52929 0.53406 0.55080 0.56589 0.61052 Eigenvalues --- 0.64010 0.67808 1.30365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.57932644D-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: 0.20673 0.79327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 -0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92533 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0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 -0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 0.00000 2.10013 A82 2.09098 0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 -0.00000 0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 -0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 -0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D89 -2.95584 0.00000 0.00003 -0.00000 0.00003 -2.95581 D90 0.18586 0.00000 0.00003 -0.00000 0.00003 0.18589 D91 0.19419 0.00000 0.00003 -0.00000 0.00003 0.19423 D92 -2.94729 0.00000 0.00003 -0.00000 0.00003 -2.94726 D93 3.14094 -0.00000 0.00000 -0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000019 0.000004 NO Predicted change in Energy=-5.733395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554385 2.612621 2 9 0 -3.554112 -0.918776 1.742597 3 9 0 -6.940535 -0.985280 -1.485676 4 8 0 -0.784110 0.303331 -1.225309 5 7 0 -2.199485 2.004265 0.782268 6 7 0 1.568154 -1.038736 0.239117 7 7 0 -1.991296 2.741575 -0.328043 8 7 0 -3.824384 3.467270 0.764441 9 7 0 8.693705 0.786753 -1.728520 10 6 0 -1.506140 -0.181077 -0.119013 11 6 0 -0.868127 -1.540053 0.288633 12 6 0 -1.384173 0.833179 1.043672 13 6 0 -2.976522 -0.397994 -0.489641 14 6 0 -0.782415 -2.491857 -0.907154 15 6 0 0.497506 -1.352344 0.898679 16 6 0 -3.934371 -0.761379 0.455041 17 6 0 -3.421648 -0.240888 -1.802849 18 6 0 2.667403 -0.934163 1.067758 19 6 0 -5.270290 -0.964699 0.156671 20 6 0 -4.753931 -0.436080 -2.156037 21 6 0 -3.301397 2.439503 1.411883 22 6 0 2.413737 -1.176012 2.390432 23 6 0 -5.653372 -0.794676 -1.165189 24 6 0 3.972003 -0.574265 0.481007 25 6 0 -2.989413 3.607826 -0.293987 26 6 0 5.156441 -0.667243 1.223923 27 6 0 4.031453 -0.129867 -0.846056 28 6 0 6.373270 -0.316054 0.661472 29 6 0 5.243964 0.222319 -1.419652 30 6 0 6.418307 0.131016 -0.664604 31 6 0 7.678724 0.494254 -1.254026 32 1 0 -1.521189 -1.971805 1.054347 33 1 0 -0.339219 1.142134 1.125838 34 1 0 -1.713634 0.407235 1.991268 35 1 0 -0.121851 -2.072993 -1.666961 36 1 0 -1.771667 -2.649982 -1.342629 37 1 0 -0.383960 -3.456935 -0.587184 38 1 0 -1.023636 1.239246 -1.343976 39 1 0 -2.696353 0.033160 -2.559911 40 1 0 -5.980226 -1.242365 0.925469 41 1 0 -5.096619 -0.315118 -3.176450 42 1 0 -3.668979 1.986785 2.322311 43 1 0 3.092686 -1.145343 3.229624 44 1 0 -3.111399 4.364572 -1.055475 45 1 0 5.134138 -1.028003 2.246480 46 1 0 3.114010 -0.062559 -1.418702 47 1 0 7.287999 -0.391154 1.238472 48 1 0 5.287314 0.568474 -2.446201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239684 6.295226 0.000000 5 N 4.974391 3.361758 6.046363 2.987779 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873394 7 N 5.886104 4.486437 6.302740 2.864859 1.348984 8 N 7.043133 4.501915 5.882059 4.817974 2.186549 9 N 9.345893 12.843928 15.736217 9.503468 11.244908 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569193 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144643 6.366074 2.813238 5.007729 15 C 1.744948 4.161223 7.819484 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258026 9.941584 4.324638 5.692316 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818006 3.383974 5.776531 4.225487 1.341662 22 C 1.715563 6.008417 10.127338 5.048590 5.829422 23 C 7.477919 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638893 11.095956 5.128577 6.695284 25 C 7.008509 4.995667 6.174796 4.080491 2.086557 26 C 4.699586 8.729606 12.400802 6.498531 7.838473 27 C 4.972454 8.053837 11.023854 4.849860 6.784581 28 C 6.074763 10.004249 13.502425 7.427763 8.882037 29 C 6.290038 9.418495 12.244373 6.031751 7.964214 30 C 6.756563 10.312410 13.430522 7.226265 8.936936 31 C 8.190394 11.711234 14.695762 8.465037 10.198315 32 H 2.790084 2.390676 6.065827 3.303992 4.042678 33 H 3.267962 3.868240 7.411024 2.535629 2.078918 34 H 3.213931 2.281995 6.430298 3.349802 2.061125 35 H 4.399211 4.973702 6.907274 2.506105 5.190310 36 H 4.819707 3.961414 5.432209 3.116262 5.134222 37 H 3.893099 4.681879 7.064350 3.834962 5.915762 38 H 5.159789 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950561 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674314 2.965054 5.834124 4.872585 2.128720 43 H 2.451872 6.814873 11.087163 6.080677 6.626964 44 H 7.964914 5.994912 6.593047 4.683886 3.127289 45 H 4.425597 8.703534 12.638375 6.989380 8.069732 46 H 4.903155 7.429049 10.097018 3.920028 6.111404 47 H 6.776310 10.866641 14.499143 8.468263 9.795841 48 H 7.116034 9.895895 12.363537 6.198635 8.278687 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952256 13.042337 0.000000 10 C 3.211716 2.970011 4.411936 10.371309 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555651 12 C 3.587145 2.427380 3.601532 10.452312 1.547717 13 C 4.647119 3.294493 4.151127 11.795450 1.531810 14 C 2.991768 5.402368 6.896304 10.060854 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081598 4.241379 12.908638 2.561756 17 C 5.450166 3.621608 4.528091 12.159085 2.551089 18 C 1.380554 6.096129 7.849071 6.862728 4.403865 19 C 6.839342 4.972245 4.701317 14.199109 3.854723 20 C 6.787393 4.590339 4.962801 13.509885 3.842218 21 C 6.098037 2.198852 1.322498 12.509044 3.526192 22 C 2.315601 6.491679 7.944687 7.762487 4.759479 23 C 7.360847 5.159136 5.023231 14.444960 4.320940 24 C 2.460230 6.870974 8.786238 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104197 4.072653 26 C 3.739473 8.069621 9.897501 4.831486 6.813943 27 C 2.841036 6.692311 8.789042 4.832756 5.585351 28 C 4.877478 8.960702 10.877328 3.508941 7.919121 29 C 4.225323 7.738685 9.875976 3.509230 6.886094 30 C 5.070406 8.811907 10.866714 2.596025 7.949335 31 C 6.474458 9.970817 12.051329 1.157967 9.279335 32 H 3.328552 4.934365 5.913738 10.940660 2.140959 33 H 3.029941 2.720540 4.205145 9.479840 2.159224 34 H 3.991365 3.302339 3.914612 11.058642 2.200556 35 H 2.749352 5.335503 7.093305 9.268007 2.809225 36 H 4.031431 5.490584 6.787795 11.021981 2.768254 37 H 3.215775 6.408761 7.849078 10.085412 3.494241 38 H 3.796414 2.055597 4.153757 9.735467 1.936663 39 H 5.212441 3.579644 4.910894 11.445197 2.724058 40 H 7.582255 5.775347 5.182109 15.049426 4.715371 41 H 7.523890 5.205749 5.608535 13.909840 4.717778 42 H 6.396955 3.226252 2.154750 13.064656 3.916319 43 H 3.358377 7.322021 8.671746 7.725775 5.769955 44 H 7.264291 2.101882 2.150719 12.353714 4.910880 45 H 4.092171 8.462251 10.132079 5.635999 7.099727 46 H 2.467987 5.925948 8.084993 5.652460 4.800941 47 H 5.842491 9.918330 11.772731 3.488053 8.900774 48 H 4.860680 7.885881 10.086341 3.488010 7.220017 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143974 21 C 4.797850 2.528162 3.431141 6.003459 5.391952 22 C 3.914168 4.502747 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158894 6.712927 8.315882 6.568160 4.720257 27 C 5.223220 5.816144 7.022154 5.362468 4.126419 28 C 7.353571 7.851416 9.420742 7.641893 5.971161 29 C 6.586490 7.097416 8.296150 6.629227 5.512086 30 C 7.536129 8.018100 9.411338 7.667379 6.300801 31 C 8.920026 9.355768 10.719826 8.979313 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203898 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732508 3.917608 2.133169 3.573581 4.907362 40 H 5.160207 5.044359 3.426038 5.651281 6.478721 41 H 5.602447 5.736747 3.423540 5.338563 6.998339 42 H 4.941579 2.861129 3.751498 6.230564 5.525947 43 H 4.949067 5.360523 7.157286 5.826015 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037474 45 H 6.334235 6.884702 8.582894 6.862498 4.839434 46 H 4.577707 5.205698 6.170110 4.620098 3.725574 47 H 8.291234 8.760337 10.408978 8.610938 6.866597 48 H 7.057950 7.533792 8.547115 6.969642 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400272 4.187297 6.864883 4.128037 4.807171 22 C 6.649521 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532542 4.156451 7.381300 5.129666 4.788938 26 C 9.123755 9.106412 2.508176 10.485429 10.473444 27 C 8.096049 7.515085 2.483990 9.392807 8.887788 28 C 10.319321 10.100443 3.778965 11.672534 11.478996 29 C 9.419340 8.686440 3.763419 10.697820 10.046574 30 C 10.451216 9.912549 4.266727 11.768534 11.285604 31 C 11.805147 11.138218 5.704769 13.107081 12.500002 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654334 5.449174 5.722862 34 H 2.942333 4.211021 4.673939 4.230574 5.211020 35 H 4.556153 3.776736 4.068852 5.573184 4.937088 36 H 3.387585 2.956007 5.334729 4.162745 3.802222 37 H 4.577956 4.587849 4.291157 5.535412 5.539270 38 H 3.963754 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333096 4.694746 7.089117 3.995679 5.206054 43 H 7.564738 8.281327 2.213398 8.911512 9.543469 44 H 5.406877 4.676011 8.122762 5.876328 5.191860 45 H 9.247604 9.498320 2.735502 10.612419 10.840038 46 H 7.326592 6.549367 2.672384 8.578587 7.911237 47 H 11.255773 11.134126 4.655525 12.617840 12.511306 48 H 9.758339 8.770119 4.633547 10.981282 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757415 8.824177 0.000000 24 C 7.927905 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218974 8.157929 0.000000 26 C 9.012337 3.023577 11.071411 1.401236 9.323905 27 C 8.091393 3.766468 9.712860 1.400757 7.972935 28 C 10.087387 4.405307 12.173984 2.421843 10.196547 29 C 9.271283 4.947954 10.947646 2.421763 8.973142 30 C 10.203605 5.203667 12.117464 2.791818 10.036472 31 C 11.465344 6.617549 13.394552 4.229876 11.154603 32 H 4.770390 4.231081 4.836002 5.697104 5.925029 33 H 3.246458 3.814677 6.102480 4.684919 3.888325 34 H 2.643254 4.438602 5.189349 5.964117 4.134463 35 H 6.320713 4.867876 5.699438 4.859999 6.509967 36 H 5.985839 5.798787 4.305959 6.373695 6.460860 37 H 6.875733 4.679307 5.931983 5.331532 7.535596 38 H 3.771415 5.620925 5.059967 5.619234 3.252219 39 H 4.683130 7.216717 3.372613 7.354123 4.242468 40 H 4.579179 8.521099 2.162894 9.984526 5.827211 41 H 5.644782 9.388118 2.141289 9.781822 5.304564 42 H 1.081180 6.856190 4.882314 8.266436 3.151920 43 H 7.552457 1.079887 9.794431 2.941807 8.485304 44 H 3.135258 8.549822 5.752521 8.770830 1.080467 45 H 9.158515 2.728225 11.316549 2.161789 9.692108 46 H 7.445131 4.029847 8.801549 2.146367 7.210304 47 H 10.962573 5.069660 13.168884 3.406335 11.133978 48 H 9.599558 5.890136 11.099449 3.406530 9.076007 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151106 8.075787 7.530083 8.391201 33 H 5.786687 4.960759 6.884726 6.204636 7.063441 34 H 6.995802 6.430001 8.227363 7.750918 8.559113 35 H 6.180106 4.658278 7.120044 5.841369 6.973954 36 H 7.649648 6.346161 8.706528 7.581235 8.675790 37 H 6.462084 5.534643 7.555424 6.775208 7.690918 38 H 6.958603 5.260828 7.820165 6.350014 7.554616 39 H 8.744961 6.944584 9.631060 8.024002 9.310145 40 H 11.155501 10.227887 12.390989 11.559729 12.575299 41 H 11.162997 9.422672 12.094957 10.502516 11.794148 42 H 9.281075 8.591590 10.435909 9.826300 10.682643 43 H 2.917277 4.303911 4.247982 5.302289 5.277676 44 H 9.943440 8.441811 10.715181 9.332897 10.435088 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388737 3.331484 0.000000 34 H 9.937600 2.564115 1.782712 0.000000 35 H 8.222545 3.061683 4.264272 4.697653 0.000000 36 H 9.960119 2.503629 4.746092 4.523805 1.777639 37 H 9.003524 2.488680 4.907942 4.832004 1.774801 38 H 8.734653 4.038609 2.564730 3.506022 3.447965 39 H 10.467100 4.296948 4.513386 4.671070 3.444024 40 H 13.940336 4.520144 6.127557 4.696905 6.459969 41 H 12.944504 5.781692 6.577699 6.218657 5.487896 42 H 11.991171 4.678800 3.637620 2.535338 6.706579 43 H 6.619905 5.167467 4.629950 5.200455 5.930458 44 H 11.464970 6.865114 4.777783 5.186223 7.124153 45 H 4.587562 6.826809 5.993577 7.001215 6.635694 46 H 4.601497 5.589836 4.455420 5.929144 3.817627 47 H 2.673790 8.951769 7.780624 9.068270 8.134863 48 H 2.673132 8.066137 6.689277 8.290380 6.069895 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088053 4.628130 2.393977 0.000000 40 H 4.983736 6.205694 5.989705 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207349 6.992181 4.582391 5.347779 4.209565 43 H 6.843345 5.656726 6.599105 8.271672 9.361425 44 H 7.147119 8.296638 3.769569 4.603989 6.602428 45 H 7.950010 6.661739 7.479971 9.249003 11.194646 46 H 5.529050 4.944594 4.338248 5.922149 9.465317 47 H 9.687205 8.461146 8.854971 10.690886 13.299186 48 H 7.836169 7.198834 6.441500 8.002402 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.430330 7.506900 0.000000 44 H 5.508097 4.168238 9.338732 0.000000 45 H 11.601067 9.305350 2.268891 10.390941 0.000000 46 H 8.400470 8.012735 4.772821 7.647689 4.294946 47 H 13.148235 11.264309 4.704694 11.663044 2.461865 48 H 10.447012 10.245267 6.322069 9.321097 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868020369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1344 232. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000635 -0.000003157 -0.000001932 2 9 0.000000398 -0.000002420 -0.000000344 3 9 -0.000000237 0.000001263 0.000000220 4 8 -0.000000265 0.000001412 0.000000642 5 7 -0.000000079 -0.000001148 0.000003008 6 7 -0.000000013 -0.000000225 -0.000001457 7 7 -0.000000273 0.000000215 0.000003866 8 7 -0.000000119 -0.000001263 0.000005124 9 7 -0.000000427 0.000002752 -0.000000567 10 6 -0.000000032 0.000000007 0.000000173 11 6 0.000000181 -0.000000443 -0.000001591 12 6 0.000000147 -0.000001409 0.000001389 13 6 -0.000000097 0.000000335 0.000000219 14 6 0.000000015 0.000001047 -0.000002782 15 6 0.000000336 -0.000001054 -0.000001718 16 6 0.000000198 -0.000000860 -0.000000116 17 6 -0.000000308 0.000001918 0.000000510 18 6 0.000000253 -0.000001131 -0.000001552 19 6 0.000000092 -0.000000617 -0.000000060 20 6 -0.000000359 0.000002261 0.000000465 21 6 0.000000125 -0.000002001 0.000003722 22 6 0.000000523 -0.000002776 -0.000001704 23 6 -0.000000166 0.000000964 0.000000250 24 6 0.000000165 -0.000000299 -0.000001347 25 6 -0.000000328 0.000000123 0.000005047 26 6 0.000000324 -0.000001140 -0.000001664 27 6 -0.000000152 0.000001341 -0.000000852 28 6 0.000000153 -0.000000332 -0.000001531 29 6 -0.000000253 0.000002124 -0.000000618 30 6 -0.000000169 0.000001276 -0.000000932 31 6 -0.000000247 0.000002095 -0.000000773 32 1 0.000000350 -0.000001430 -0.000002014 33 1 0.000000118 -0.000001422 0.000001581 34 1 0.000000344 -0.000002582 0.000000926 35 1 -0.000000171 0.000001999 -0.000002399 36 1 -0.000000054 0.000001484 -0.000002792 37 1 0.000000149 0.000000666 -0.000004048 38 1 -0.000000344 0.000001543 0.000001812 39 1 -0.000000505 0.000002900 0.000000665 40 1 0.000000267 -0.000001611 -0.000000265 41 1 -0.000000590 0.000003474 0.000000694 42 1 0.000000294 -0.000003141 0.000003224 43 1 0.000000710 -0.000003735 -0.000001874 44 1 -0.000000541 0.000001041 0.000006037 45 1 0.000000499 -0.000002380 -0.000002130 46 1 -0.000000287 0.000001947 -0.000000562 47 1 0.000000257 -0.000000981 -0.000001759 48 1 -0.000000515 0.000003370 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000014 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 75 167 DE= -2.41D-11 DEPred=-5.73D-11 R= 4.20D-01 Trust test= 4.20D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00196 0.00302 0.00412 0.00542 0.00624 Eigenvalues --- 0.00709 0.00959 0.01351 0.01521 0.01547 Eigenvalues --- 0.01644 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02292 0.02321 0.02501 Eigenvalues --- 0.02531 0.02771 0.02813 0.03097 0.04132 Eigenvalues --- 0.04916 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05869 0.06953 0.07139 0.07367 Eigenvalues --- 0.07893 0.08509 0.08805 0.09288 0.12408 Eigenvalues --- 0.14710 0.15004 0.15477 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16356 0.17299 Eigenvalues --- 0.17716 0.19697 0.20924 0.21282 0.22045 Eigenvalues --- 0.22518 0.22753 0.23319 0.23935 0.24131 Eigenvalues --- 0.24306 0.24619 0.24932 0.24986 0.25245 Eigenvalues --- 0.25330 0.25880 0.25999 0.27167 0.28038 Eigenvalues --- 0.28556 0.29233 0.29773 0.31175 0.31785 Eigenvalues --- 0.32719 0.33951 0.34198 0.34319 0.34574 Eigenvalues --- 0.34580 0.34685 0.34809 0.35240 0.35332 Eigenvalues --- 0.35474 0.35538 0.35566 0.35604 0.35663 Eigenvalues --- 0.35725 0.35777 0.36005 0.36112 0.36565 Eigenvalues --- 0.37061 0.40541 0.41349 0.42380 0.42665 Eigenvalues --- 0.43167 0.43567 0.44607 0.45947 0.46443 Eigenvalues --- 0.46849 0.47135 0.47370 0.47591 0.47684 Eigenvalues --- 0.48131 0.49889 0.50195 0.50568 0.52682 Eigenvalues --- 0.52929 0.53337 0.55079 0.56582 0.60930 Eigenvalues --- 0.64001 0.67507 1.30351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.49073049D-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= 1.96321594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 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0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 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0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 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=-3.087380D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554385 2.612622 2 9 0 -3.554112 -0.918774 1.742597 3 9 0 -6.940535 -0.985282 -1.485676 4 8 0 -0.784110 0.303330 -1.225309 5 7 0 -2.199485 2.004265 0.782267 6 7 0 1.568153 -1.038736 0.239117 7 7 0 -1.991297 2.741574 -0.328045 8 7 0 -3.824381 3.467273 0.764441 9 7 0 8.693704 0.786755 -1.728520 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540053 0.288634 12 6 0 -1.384173 0.833180 1.043671 13 6 0 -2.976522 -0.397995 -0.489641 14 6 0 -0.782416 -2.491859 -0.907152 15 6 0 0.497505 -1.352343 0.898679 16 6 0 -3.934371 -0.761378 0.455041 17 6 0 -3.421648 -0.240890 -1.802850 18 6 0 2.667403 -0.934163 1.067758 19 6 0 -5.270290 -0.964698 0.156671 20 6 0 -4.753930 -0.436083 -2.156038 21 6 0 -3.301395 2.439506 1.411883 22 6 0 2.413737 -1.176011 2.390432 23 6 0 -5.653372 -0.794677 -1.165190 24 6 0 3.972003 -0.574265 0.481007 25 6 0 -2.989413 3.607826 -0.293989 26 6 0 5.156442 -0.667249 1.223921 27 6 0 4.031452 -0.129860 -0.846054 28 6 0 6.373270 -0.316059 0.661470 29 6 0 5.243963 0.222326 -1.419649 30 6 0 6.418307 0.131017 -0.664603 31 6 0 7.678724 0.494255 -1.254025 32 1 0 -1.521189 -1.971805 1.054349 33 1 0 -0.339219 1.142135 1.125837 34 1 0 -1.713634 0.407236 1.991267 35 1 0 -0.121852 -2.072995 -1.666960 36 1 0 -1.771668 -2.649984 -1.342627 37 1 0 -0.383960 -3.456936 -0.587182 38 1 0 -1.023636 1.239245 -1.343977 39 1 0 -2.696353 0.033157 -2.559912 40 1 0 -5.980227 -1.242364 0.925469 41 1 0 -5.096618 -0.315122 -3.176451 42 1 0 -3.668976 1.986788 2.322312 43 1 0 3.092686 -1.145342 3.229625 44 1 0 -3.111398 4.364572 -1.055477 45 1 0 5.134139 -1.028015 2.246476 46 1 0 3.114009 -0.062547 -1.418699 47 1 0 7.288001 -0.391164 1.238468 48 1 0 5.287312 0.568486 -2.446197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974391 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078771 4.873394 7 N 5.886105 4.486435 6.302739 2.864859 1.348984 8 N 7.043133 4.501916 5.882064 4.817976 2.186549 9 N 9.345893 12.843928 15.736216 9.503467 11.244907 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953738 4.144643 6.366073 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324638 5.692316 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595011 21 C 5.818006 3.383975 5.776535 4.225488 1.341662 22 C 1.715563 6.008418 10.127338 5.048590 5.829423 23 C 7.477919 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638894 11.095956 5.128577 6.695284 25 C 7.008510 4.995666 6.174798 4.080492 2.086557 26 C 4.699586 8.729607 12.400802 6.498531 7.838476 27 C 4.972454 8.053836 11.023854 4.849859 6.784577 28 C 6.074763 10.004250 13.502425 7.427764 8.882039 29 C 6.290038 9.418494 12.244372 6.031749 7.964211 30 C 6.756563 10.312411 13.430522 7.226264 8.936936 31 C 8.190394 11.711234 14.695761 8.465036 10.198314 32 H 2.790084 2.390677 6.065827 3.303992 4.042678 33 H 3.267963 3.868240 7.411024 2.535629 2.078918 34 H 3.213932 2.281995 6.430298 3.349802 2.061125 35 H 4.399211 4.973702 6.907273 2.506105 5.190310 36 H 4.819707 3.961414 5.432208 3.116263 5.134222 37 H 3.893098 4.681880 7.064350 3.834962 5.915762 38 H 5.159790 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950562 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674314 2.965056 5.834130 4.872586 2.128720 43 H 2.451872 6.814874 11.087164 6.080677 6.626965 44 H 7.964915 5.994911 6.593049 4.683887 3.127289 45 H 4.425597 8.703536 12.638375 6.989381 8.069738 46 H 4.903155 7.429048 10.097017 3.920025 6.111397 47 H 6.776311 10.866643 14.499143 8.468264 9.795845 48 H 7.116034 9.895894 12.363536 6.198632 8.278681 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952255 13.042335 0.000000 10 C 3.211715 2.970011 4.411938 10.371308 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587145 2.427380 3.601532 10.452311 1.547717 13 C 4.647119 3.294492 4.151130 11.795450 1.531810 14 C 2.991768 5.402368 6.896305 10.060855 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081597 4.241381 12.908638 2.561756 17 C 5.450166 3.621608 4.528095 12.159084 2.551089 18 C 1.380554 6.096129 7.849071 6.862728 4.403865 19 C 6.839342 4.972244 4.701320 14.199108 3.854723 20 C 6.787393 4.590338 4.962806 13.509884 3.842218 21 C 6.098037 2.198852 1.322498 12.509041 3.526193 22 C 2.315602 6.491680 7.944687 7.762487 4.759479 23 C 7.360847 5.159135 5.023236 14.444960 4.320940 24 C 2.460231 6.870974 8.786237 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104195 4.072654 26 C 3.739472 8.069624 9.897504 4.831486 6.813944 27 C 2.841037 6.692307 8.789037 4.832756 5.585350 28 C 4.877478 8.960705 10.877330 3.508941 7.919121 29 C 4.225324 7.738681 9.875971 3.509230 6.886093 30 C 5.070406 8.811907 10.866712 2.596025 7.949335 31 C 6.474458 9.970816 12.051326 1.157967 9.279335 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029941 2.720541 4.205144 9.479839 2.159224 34 H 3.991365 3.302339 3.914612 11.058641 2.200556 35 H 2.749352 5.335503 7.093307 9.268008 2.809225 36 H 4.031431 5.490583 6.787797 11.021982 2.768254 37 H 3.215775 6.408761 7.849080 10.085413 3.494241 38 H 3.796414 2.055597 4.153759 9.735467 1.936663 39 H 5.212440 3.579645 4.910898 11.445196 2.724058 40 H 7.582255 5.775346 5.182111 15.049426 4.715371 41 H 7.523889 5.205750 5.608540 13.909839 4.717778 42 H 6.396954 3.226252 2.154750 13.064654 3.916321 43 H 3.358377 7.322022 8.671746 7.725775 5.769955 44 H 7.264291 2.101882 2.150719 12.353712 4.910881 45 H 4.092170 8.462257 10.132084 5.635999 7.099729 46 H 2.467988 5.925940 8.084985 5.652460 4.800938 47 H 5.842491 9.918335 11.772734 3.488053 8.900775 48 H 4.860681 7.885875 10.086333 3.488010 7.220016 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845121 4.493060 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797851 2.528162 3.431143 6.003460 5.391952 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158894 6.712929 8.315882 6.568158 4.720257 27 C 5.223221 5.816141 7.022153 5.362470 4.126419 28 C 7.353571 7.851417 9.420743 7.641892 5.971161 29 C 6.586490 7.097413 8.296149 6.629230 5.512086 30 C 7.536130 8.018100 9.411338 7.667379 6.300801 31 C 8.920026 9.355767 10.719826 8.979314 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573580 4.907361 40 H 5.160207 5.044359 3.426037 5.651281 6.478721 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751501 6.230566 5.525948 43 H 4.949067 5.360523 7.157287 5.826015 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334234 6.884706 8.582895 6.862495 4.839433 46 H 4.577708 5.205692 6.170109 4.620103 3.725574 47 H 8.291233 8.760340 10.408979 8.610936 6.866596 48 H 7.057951 7.533788 8.547114 6.969646 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400274 4.187301 6.864883 4.128040 4.807175 22 C 6.649521 7.246363 1.368322 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532542 4.156454 7.381300 5.129667 4.788941 26 C 9.123755 9.106412 2.508176 10.485430 10.473444 27 C 8.096048 7.515084 2.483991 9.392807 8.887787 28 C 10.319321 10.100443 3.778965 11.672534 11.478996 29 C 9.419339 8.686439 3.763419 10.697819 10.046573 30 C 10.451216 9.912549 4.266727 11.768534 11.285604 31 C 11.805147 11.138218 5.704769 13.107081 12.500002 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654335 5.449174 5.722862 34 H 2.942333 4.211022 4.673939 4.230574 5.211020 35 H 4.556153 3.776735 4.068852 5.573183 4.937087 36 H 3.387584 2.956006 5.334729 4.162744 3.802221 37 H 4.577956 4.587848 4.291156 5.535412 5.539269 38 H 3.963753 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333100 4.694750 7.089116 3.995683 5.206059 43 H 7.564739 8.281327 2.213398 8.911512 9.543469 44 H 5.406877 4.676013 8.122762 5.876329 5.191862 45 H 9.247606 9.498321 2.735502 10.612419 10.840038 46 H 7.326590 6.549365 2.672384 8.578586 7.911236 47 H 11.255774 11.134126 4.655525 12.617840 12.511306 48 H 9.758338 8.770118 4.633547 10.981281 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757419 8.824177 0.000000 24 C 7.927904 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218976 8.157929 0.000000 26 C 9.012339 3.023577 11.071412 1.401236 9.323908 27 C 8.091388 3.766467 9.712859 1.400757 7.972930 28 C 10.087388 4.405307 12.173984 2.421843 10.196549 29 C 9.271278 4.947954 10.947646 2.421763 8.973137 30 C 10.203603 5.203666 12.117463 2.791818 10.036470 31 C 11.465342 6.617549 13.394551 4.229876 11.154601 32 H 4.770391 4.231081 4.836002 5.697104 5.925030 33 H 3.246457 3.814677 6.102480 4.684919 3.888325 34 H 2.643254 4.438602 5.189350 5.964117 4.134463 35 H 6.320714 4.867876 5.699437 4.859999 6.509968 36 H 5.985841 5.798787 4.305958 6.373696 6.460861 37 H 6.875734 4.679306 5.931983 5.331532 7.535597 38 H 3.771416 5.620925 5.059967 5.619233 3.252220 39 H 4.683134 7.216717 3.372613 7.354122 4.242470 40 H 4.579181 8.521100 2.162894 9.984526 5.827211 41 H 5.644786 9.388117 2.141289 9.781822 5.304567 42 H 1.081180 6.856189 4.882320 8.266435 3.151920 43 H 7.552456 1.079887 9.794431 2.941806 8.485304 44 H 3.135258 8.549823 5.752523 8.770830 1.080467 45 H 9.158519 2.728226 11.316550 2.161789 9.692114 46 H 7.445123 4.029846 8.801548 2.146367 7.210296 47 H 10.962576 5.069660 13.168884 3.406335 11.133983 48 H 9.599551 5.890135 11.099448 3.406530 9.075999 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151107 8.075787 7.530084 8.391201 33 H 5.786689 4.960755 6.884728 6.204633 7.063440 34 H 6.995804 6.429998 8.227365 7.750916 8.559112 35 H 6.180104 4.658281 7.120043 5.841372 6.973955 36 H 7.649647 6.346164 8.706527 7.581238 8.675791 37 H 6.462082 5.534647 7.555422 6.775212 7.690919 38 H 6.958604 5.260825 7.820167 6.350011 7.554616 39 H 8.744961 6.944583 9.631060 8.024001 9.310144 40 H 11.155501 10.227886 12.390989 11.559729 12.575298 41 H 11.162997 9.422671 12.094957 10.502515 11.794147 42 H 9.281076 8.591585 10.435909 9.826295 10.682641 43 H 2.917278 4.303910 4.247983 5.302288 5.277675 44 H 9.943443 8.441806 10.715183 9.332893 10.435087 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388736 3.331484 0.000000 34 H 9.937599 2.564115 1.782712 0.000000 35 H 8.222546 3.061683 4.264273 4.697653 0.000000 36 H 9.960120 2.503629 4.746092 4.523805 1.777639 37 H 9.003525 2.488680 4.907942 4.832003 1.774800 38 H 8.734653 4.038609 2.564730 3.506022 3.447965 39 H 10.467099 4.296947 4.513387 4.671071 3.444023 40 H 13.940336 4.520145 6.127557 4.696905 6.459968 41 H 12.944504 5.781691 6.577700 6.218657 5.487894 42 H 11.991169 4.678801 3.637619 2.535338 6.706580 43 H 6.619905 5.167467 4.629950 5.200456 5.930458 44 H 11.464969 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826808 5.993582 7.001219 6.635692 46 H 4.601497 5.589838 4.455412 5.929140 3.817633 47 H 2.673790 8.951768 7.780628 9.068273 8.134862 48 H 2.673132 8.066138 6.689271 8.290376 6.069900 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088052 4.628129 2.393977 0.000000 40 H 4.983736 6.205694 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207351 6.992183 4.582393 5.347783 4.209570 43 H 6.843345 5.656726 6.599105 8.271672 9.361426 44 H 7.147120 8.296639 3.769570 4.603992 6.602428 45 H 7.950007 6.661734 7.479974 9.249003 11.194647 46 H 5.529055 4.944601 4.338242 5.922147 9.465316 47 H 9.687203 8.461143 8.854973 10.690886 13.299187 48 H 7.836173 7.198840 6.441495 8.002400 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.430329 7.506899 0.000000 44 H 5.508099 4.168238 9.338732 0.000000 45 H 11.601067 9.305354 2.268893 10.390947 0.000000 46 H 8.400469 8.012728 4.772820 7.647680 4.294946 47 H 13.148235 11.264311 4.704695 11.663049 2.461865 48 H 10.447011 10.245260 6.322068 9.321089 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867320650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 94. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000617 -0.000003151 -0.000001986 2 9 0.000000391 -0.000002431 -0.000000352 3 9 -0.000000247 0.000001263 0.000000223 4 8 -0.000000260 0.000001445 0.000000634 5 7 -0.000000063 -0.000001094 0.000003001 6 7 -0.000000013 -0.000000207 -0.000001458 7 7 -0.000000262 0.000000189 0.000003941 8 7 -0.000000198 -0.000001251 0.000005100 9 7 -0.000000438 0.000002738 -0.000000567 10 6 -0.000000066 -0.000000012 0.000000194 11 6 0.000000189 -0.000000428 -0.000001566 12 6 0.000000130 -0.000001381 0.000001399 13 6 -0.000000129 0.000000335 0.000000167 14 6 0.000000011 0.000001030 -0.000002784 15 6 0.000000334 -0.000001089 -0.000001655 16 6 0.000000213 -0.000000855 -0.000000125 17 6 -0.000000264 0.000001920 0.000000566 18 6 0.000000256 -0.000001130 -0.000001551 19 6 0.000000122 -0.000000627 -0.000000015 20 6 -0.000000367 0.000002268 0.000000449 21 6 0.000000196 -0.000002100 0.000003694 22 6 0.000000519 -0.000002783 -0.000001702 23 6 -0.000000176 0.000000969 0.000000225 24 6 0.000000168 -0.000000297 -0.000001360 25 6 -0.000000303 0.000000150 0.000005032 26 6 0.000000361 -0.000001098 -0.000001649 27 6 -0.000000149 0.000001322 -0.000000903 28 6 0.000000129 -0.000000323 -0.000001492 29 6 -0.000000276 0.000002088 -0.000000618 30 6 -0.000000214 0.000001258 -0.000000924 31 6 -0.000000180 0.000002131 -0.000000796 32 1 0.000000361 -0.000001423 -0.000002029 33 1 0.000000107 -0.000001431 0.000001574 34 1 0.000000361 -0.000002578 0.000000917 35 1 -0.000000167 0.000002001 -0.000002401 36 1 -0.000000049 0.000001482 -0.000002793 37 1 0.000000147 0.000000666 -0.000004051 38 1 -0.000000345 0.000001525 0.000001819 39 1 -0.000000513 0.000002904 0.000000662 40 1 0.000000257 -0.000001615 -0.000000267 41 1 -0.000000596 0.000003478 0.000000690 42 1 0.000000280 -0.000003128 0.000003226 43 1 0.000000720 -0.000003735 -0.000001875 44 1 -0.000000547 0.000001047 0.000006038 45 1 0.000000489 -0.000002368 -0.000002115 46 1 -0.000000282 0.000001933 -0.000000557 47 1 0.000000257 -0.000000967 -0.000001755 48 1 -0.000000516 0.000003357 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000032 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 75 168 Trust test= 0.00D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00215 0.00309 0.00411 0.00546 0.00628 Eigenvalues --- 0.00711 0.00959 0.01349 0.01520 0.01547 Eigenvalues --- 0.01645 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02189 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02291 0.02321 0.02501 Eigenvalues --- 0.02531 0.02771 0.02814 0.03102 0.04132 Eigenvalues --- 0.04914 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06951 0.07142 0.07358 Eigenvalues --- 0.07890 0.08508 0.08798 0.09283 0.12404 Eigenvalues --- 0.14694 0.14974 0.15472 0.15953 0.15986 Eigenvalues --- 0.15998 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16355 0.17296 Eigenvalues --- 0.17710 0.19677 0.20921 0.21246 0.22045 Eigenvalues --- 0.22515 0.22753 0.23317 0.23937 0.24128 Eigenvalues --- 0.24306 0.24617 0.24932 0.24986 0.25245 Eigenvalues --- 0.25329 0.25877 0.25998 0.27168 0.28036 Eigenvalues --- 0.28538 0.29231 0.29772 0.31175 0.31771 Eigenvalues --- 0.32718 0.33951 0.34197 0.34316 0.34573 Eigenvalues --- 0.34579 0.34685 0.34808 0.35232 0.35333 Eigenvalues --- 0.35474 0.35538 0.35563 0.35603 0.35663 Eigenvalues --- 0.35724 0.35777 0.36005 0.36112 0.36558 Eigenvalues --- 0.37062 0.40517 0.41281 0.42380 0.42652 Eigenvalues --- 0.43157 0.43557 0.44603 0.45941 0.46432 Eigenvalues --- 0.46849 0.47108 0.47369 0.47585 0.47679 Eigenvalues --- 0.48139 0.49891 0.50176 0.50515 0.52681 Eigenvalues --- 0.52930 0.53325 0.55079 0.56580 0.60904 Eigenvalues --- 0.63999 0.67434 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.31661302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14573480D-03 Skip linear search -- no minimum in search direction. 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 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 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0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.148723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554387 2.612619 2 9 0 -3.554113 -0.918786 1.742593 3 9 0 -6.940533 -0.985271 -1.485684 4 8 0 -0.784109 0.303339 -1.225302 5 7 0 -2.199487 2.004263 0.782279 6 7 0 1.568155 -1.038737 0.239116 7 7 0 -1.991295 2.741579 -0.328026 8 7 0 -3.824394 3.467260 0.764449 9 7 0 8.693706 0.786744 -1.728527 10 6 0 -1.506140 -0.181075 -0.119009 11 6 0 -0.868126 -1.540053 0.288631 12 6 0 -1.384175 0.833177 1.043680 13 6 0 -2.976521 -0.397991 -0.489641 14 6 0 -0.782414 -2.491852 -0.907160 15 6 0 0.497506 -1.352345 0.898677 16 6 0 -3.934371 -0.761381 0.455038 17 6 0 -3.421646 -0.240876 -1.802849 18 6 0 2.667404 -0.934164 1.067756 19 6 0 -5.270290 -0.964699 0.156665 20 6 0 -4.753928 -0.436067 -2.156040 21 6 0 -3.301406 2.439492 1.411889 22 6 0 2.413737 -1.176013 2.390430 23 6 0 -5.653370 -0.794668 -1.165195 24 6 0 3.972004 -0.574266 0.481005 25 6 0 -2.989417 3.607825 -0.293972 26 6 0 5.156438 -0.667206 1.223933 27 6 0 4.031459 -0.129908 -0.846071 28 6 0 6.373266 -0.316019 0.661481 29 6 0 5.243970 0.222275 -1.419668 30 6 0 6.418308 0.131010 -0.664608 31 6 0 7.678726 0.494246 -1.254032 32 1 0 -1.521188 -1.971808 1.054343 33 1 0 -0.339221 1.142132 1.125848 34 1 0 -1.713636 0.407228 1.991274 35 1 0 -0.121850 -2.072984 -1.666965 36 1 0 -1.771665 -2.649975 -1.342635 37 1 0 -0.383958 -3.456931 -0.587194 38 1 0 -1.023633 1.239254 -1.343965 39 1 0 -2.696350 0.033176 -2.559908 40 1 0 -5.980227 -1.242370 0.925460 41 1 0 -5.096615 -0.315098 -3.176452 42 1 0 -3.668991 1.986767 2.322313 43 1 0 3.092686 -1.145347 3.229623 44 1 0 -3.111401 4.364575 -1.055457 45 1 0 5.134131 -1.027932 2.246502 46 1 0 3.114020 -0.062629 -1.418727 47 1 0 7.287992 -0.391088 1.238490 48 1 0 5.287323 0.568399 -2.446228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533252 4.239683 6.295226 0.000000 5 N 4.974388 3.361759 6.046361 2.987779 0.000000 6 N 2.561299 5.339706 8.681909 3.078771 4.873397 7 N 5.886099 4.486439 6.302740 2.864860 1.348984 8 N 7.043131 4.501912 5.882044 4.817971 2.186550 9 N 9.345894 12.843931 15.736214 9.503467 11.244917 10 C 3.802842 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350598 2.386869 3.818165 12 C 3.569190 2.875149 6.370050 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953740 4.144640 6.366074 2.813238 5.007729 15 C 1.744948 4.161224 7.819485 2.982468 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258028 9.941585 4.324635 5.692317 19 C 6.533485 2.337207 2.342529 4.862466 4.316939 20 C 7.371679 4.107543 2.352072 4.143966 4.595007 21 C 5.818005 3.383971 5.776519 4.225484 1.341662 22 C 1.715563 6.008419 10.127339 5.048586 5.829420 23 C 7.477921 3.588525 1.340086 4.991887 4.853450 24 C 3.981457 7.638896 11.095956 5.128575 6.695288 25 C 7.008506 4.995667 6.174789 4.080489 2.086557 26 C 4.699586 8.729605 12.400802 6.498523 7.838459 27 C 4.972455 8.053844 11.023854 4.849867 6.784608 28 C 6.074763 10.004248 13.502424 7.427757 8.882027 29 C 6.290040 9.418502 12.244372 6.031756 7.964240 30 C 6.756564 10.312414 13.430520 7.226264 8.936943 31 C 8.190396 11.711237 14.695759 8.465036 10.198323 32 H 2.790085 2.390675 6.065830 3.303992 4.042678 33 H 3.267957 3.868241 7.411023 2.535628 2.078918 34 H 3.213929 2.281997 6.430298 3.349802 2.061125 35 H 4.399212 4.973700 6.907273 2.506105 5.190310 36 H 4.819708 3.961410 5.432209 3.116264 5.134221 37 H 3.893102 4.681877 7.064351 3.834962 5.915762 38 H 5.159784 4.537324 6.322839 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911812 40 H 6.950564 2.580396 2.608045 5.832207 4.985491 41 H 8.324263 5.190448 2.589954 4.773590 5.426264 42 H 5.674315 2.965048 5.834109 4.872582 2.128720 43 H 2.451872 6.814876 11.087165 6.080674 6.626963 44 H 7.964910 5.994913 6.593041 4.683885 3.127289 45 H 4.425597 8.703529 12.638376 6.989369 8.069703 46 H 4.903157 7.429061 10.097018 3.920045 6.111450 47 H 6.776310 10.866638 14.499141 8.468253 9.795820 48 H 7.116036 9.895905 12.363535 6.198645 8.278726 6 7 8 9 10 6 N 0.000000 7 N 5.223229 0.000000 8 N 7.046954 2.253966 0.000000 9 N 7.614295 10.952261 13.042351 0.000000 10 C 3.211716 2.970012 4.411932 10.371310 0.000000 11 C 2.487817 4.469244 5.834304 10.045474 1.555652 12 C 3.587148 2.427380 3.601532 10.452319 1.547717 13 C 4.647120 3.294494 4.151119 11.795450 1.531810 14 C 2.991766 5.402369 6.896298 10.060849 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513741 4.081601 4.241372 12.908639 2.561756 17 C 5.450166 3.621608 4.528079 12.159082 2.551089 18 C 1.380554 6.096128 7.849074 6.862729 4.403864 19 C 6.839342 4.972246 4.701306 14.199108 3.854723 20 C 6.787393 4.590339 4.962786 13.509881 3.842218 21 C 6.098040 2.198852 1.322498 12.509057 3.526188 22 C 2.315602 6.491675 7.944688 7.762489 4.759477 23 C 7.360847 5.159137 5.023217 14.444958 4.320940 24 C 2.460231 6.870975 8.786244 5.387843 5.524914 25 C 6.530404 1.322040 1.355434 12.104206 4.072651 26 C 3.739475 8.069602 9.897488 4.831486 6.813938 27 C 2.841033 6.692337 8.789073 4.832756 5.585359 28 C 4.877480 8.960687 10.877319 3.508941 7.919117 29 C 4.225321 7.738710 9.876007 3.509230 6.886101 30 C 5.070406 8.811911 10.866725 2.596025 7.949337 31 C 6.474458 9.970822 12.051341 1.157967 9.279336 32 H 3.328552 4.934366 5.913734 10.940660 2.140959 33 H 3.029945 2.720538 4.205146 9.479849 2.159224 34 H 3.991369 3.302339 3.914612 11.058649 2.200557 35 H 2.749350 5.335504 7.093300 9.268002 2.809225 36 H 4.031429 5.490586 6.787788 11.021976 2.768254 37 H 3.215773 6.408762 7.849074 10.085406 3.494241 38 H 3.796413 2.055598 4.153755 9.735468 1.936664 39 H 5.212440 3.579643 4.910882 11.445193 2.724058 40 H 7.582255 5.775349 5.182100 15.049427 4.715371 41 H 7.523889 5.205749 5.608518 13.909834 4.717778 42 H 6.396959 3.226252 2.154750 13.064671 3.916315 43 H 3.358378 7.322017 8.671748 7.725779 5.769953 44 H 7.264292 2.101882 2.150719 12.353722 4.910879 45 H 4.092176 8.462217 10.132048 5.635999 7.099719 46 H 2.467980 5.925998 8.085045 5.652460 4.800955 47 H 5.842494 9.918304 11.772709 3.488053 8.900768 48 H 4.860676 7.885923 10.086388 3.488010 7.220028 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845120 4.493060 17 C 3.547197 3.661639 1.395470 3.582554 4.888083 18 C 3.670709 4.420335 5.879359 4.269418 2.216285 19 C 4.441564 4.372761 2.449539 4.858492 5.828235 20 C 4.721722 4.817096 2.436700 4.643154 6.143974 21 C 4.797847 2.528162 3.431133 6.003454 5.391952 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056458 5.074941 2.789130 5.164613 6.511824 24 C 4.939292 5.566521 7.018207 5.311179 3.584967 25 C 5.598209 3.473440 4.010613 6.515591 6.179347 26 C 6.158898 6.712917 8.315879 6.568169 4.720259 27 C 5.223216 5.816166 7.022158 5.362451 4.126417 28 C 7.353573 7.851409 9.420739 7.641900 5.971163 29 C 6.586487 7.097436 8.296154 6.629212 5.512084 30 C 7.536129 8.018107 9.411338 7.667375 6.300801 31 C 8.920025 9.355775 10.719826 8.979309 7.721008 32 H 1.095088 2.808349 2.641739 2.159567 2.117332 33 H 2.859159 1.092764 3.455016 4.187527 2.640859 34 H 2.721357 1.089914 2.897964 4.203898 3.029689 35 H 2.159931 4.169752 3.512954 1.090458 2.735954 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697362 4.010987 1.092027 2.722880 38 H 3.227088 2.448619 2.687790 3.764325 3.749626 39 H 3.732509 3.917607 2.133169 3.573583 4.907362 40 H 5.160208 5.044360 3.426038 5.651280 6.478722 41 H 5.602449 5.736746 3.423540 5.338565 6.998339 42 H 4.941575 2.861129 3.751489 6.230558 5.525948 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457823 4.456507 4.797955 7.242704 7.037473 45 H 6.334242 6.884680 8.582889 6.862518 4.839438 46 H 4.577700 5.205734 6.170118 4.620067 3.725570 47 H 8.291237 8.760323 10.408973 8.610951 6.866599 48 H 7.057944 7.533821 8.547121 6.969618 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767388 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400264 4.187287 6.864887 4.128028 4.807159 22 C 6.649522 7.246362 1.368322 8.004913 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908631 7.745527 1.475054 9.256221 9.116742 25 C 4.532540 4.156445 7.381300 5.129663 4.788931 26 C 9.123753 9.106409 2.508176 10.485428 10.473442 27 C 8.096054 7.515085 2.483991 9.392810 8.887788 28 C 10.319319 10.100439 3.778965 11.672533 11.478993 29 C 9.419344 8.686440 3.763420 10.697822 10.046573 30 C 10.451217 9.912547 4.266728 11.768534 11.285601 31 C 11.805148 11.138216 5.704770 13.107081 12.499999 32 H 2.765457 3.843359 4.315227 3.984452 4.807875 33 H 4.122918 4.471165 3.654336 5.449174 5.722861 34 H 2.942334 4.211021 4.673942 4.230574 5.211020 35 H 4.556152 3.776736 4.068851 5.573182 4.937088 36 H 3.387582 2.956009 5.334729 4.162743 3.802224 37 H 4.577955 4.587851 4.291156 5.535412 5.539272 38 H 3.963754 2.855140 4.915679 5.014319 4.169084 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333086 4.694734 7.089122 3.995665 5.206040 43 H 7.564740 8.281326 2.213398 8.911514 9.543469 44 H 5.406875 4.676005 8.122761 5.876326 5.191853 45 H 9.247601 9.498317 2.735503 10.612417 10.840036 46 H 7.326600 6.549370 2.672384 8.578592 7.911238 47 H 11.255769 11.134121 4.655525 12.617837 12.511302 48 H 9.758345 8.770120 4.633548 10.981286 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757404 8.824178 0.000000 24 C 7.927911 2.536967 9.767619 0.000000 25 C 2.091005 7.699688 5.218968 8.157932 0.000000 26 C 9.012326 3.023575 11.071410 1.401236 9.323887 27 C 8.091422 3.766471 9.712860 1.400757 7.972964 28 C 10.087380 4.405306 12.173982 2.421843 10.196532 29 C 9.271312 4.947957 10.947646 2.421763 8.973171 30 C 10.203616 5.203668 12.117462 2.791819 10.036479 31 C 11.465357 6.617550 13.394550 4.229877 11.154611 32 H 4.770386 4.231082 4.836004 5.697104 5.925028 33 H 3.246460 3.814675 6.102479 4.684923 3.888325 34 H 2.643255 4.438602 5.189350 5.964122 4.134464 35 H 6.320709 4.867876 5.699437 4.859997 6.509965 36 H 5.985832 5.798788 4.305959 6.373693 6.460858 37 H 6.875728 4.679309 5.931984 5.331530 7.535594 38 H 3.771412 5.620920 5.059967 5.619231 3.252217 39 H 4.683121 7.216715 3.372613 7.354120 4.242460 40 H 4.579171 8.521102 2.162894 9.984528 5.827209 41 H 5.644769 9.388117 2.141289 9.781820 5.304555 42 H 1.081180 6.856194 4.882300 8.266445 3.151920 43 H 7.552459 1.079887 9.794432 2.941808 8.485302 44 H 3.135258 8.549819 5.752516 8.770832 1.080467 45 H 9.158488 2.728220 11.316549 2.161789 9.692073 46 H 7.445178 4.029851 8.801550 2.146367 7.210357 47 H 10.962555 5.069658 13.168881 3.406335 11.133952 48 H 9.599601 5.890139 11.099449 3.406530 9.076053 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151102 8.075790 7.530080 8.391200 33 H 5.786674 4.960786 6.884717 6.204661 7.063449 34 H 6.995794 6.430020 8.227358 7.750937 8.559120 35 H 6.180115 4.658260 7.120050 5.841352 6.973950 36 H 7.649658 6.346146 8.706535 7.581220 8.675786 37 H 6.462100 5.534619 7.555435 6.775186 7.690913 38 H 6.958589 5.260842 7.820154 6.350026 7.554616 39 H 8.744956 6.944584 9.631055 8.024001 9.310141 40 H 11.155501 10.227891 12.390989 11.559732 12.575300 41 H 11.162995 9.422670 12.094954 10.502512 11.794144 42 H 9.281067 8.591618 10.435905 9.826329 10.682656 43 H 2.917273 4.303917 4.247981 5.302295 5.277679 44 H 9.943419 8.441840 10.715164 9.332927 10.435094 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388746 3.331484 0.000000 34 H 9.937607 2.564115 1.782712 0.000000 35 H 8.222540 3.061683 4.264274 4.697653 0.000000 36 H 9.960114 2.503629 4.746092 4.523805 1.777639 37 H 9.003518 2.488680 4.907942 4.832004 1.774800 38 H 8.734654 4.038609 2.564728 3.506022 3.447965 39 H 10.467096 4.296950 4.513385 4.671070 3.444025 40 H 13.940337 4.520146 6.127557 4.696906 6.459967 41 H 12.944499 5.781695 6.577698 6.218656 5.487896 42 H 11.991186 4.678795 3.637623 2.535339 6.706574 43 H 6.619908 5.167467 4.629948 5.200455 5.930458 44 H 11.464977 6.865114 4.777783 5.186223 7.124151 45 H 4.587562 6.826816 5.993549 7.001196 6.635714 46 H 4.601497 5.589829 4.455467 5.929176 3.817591 47 H 2.673790 8.951773 7.780606 9.068258 8.134875 48 H 2.673132 8.066132 6.689313 8.290406 6.069869 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799588 0.000000 39 H 3.088057 4.628132 2.393976 0.000000 40 H 4.983733 6.205693 5.989706 4.955669 0.000000 41 H 4.457558 6.227721 4.728974 2.502537 4.297242 42 H 6.207340 6.992176 4.582389 5.347768 4.209553 43 H 6.843345 5.656727 6.599100 8.271670 9.361428 44 H 7.147117 8.296636 3.769568 4.603982 6.602426 45 H 7.950029 6.661770 7.479950 9.248998 11.194646 46 H 5.529021 4.944551 4.338279 5.922151 9.465322 47 H 9.687217 8.461166 8.854954 10.690880 13.299184 48 H 7.836145 7.198800 6.441522 8.002401 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129690 0.000000 43 H 10.430329 7.506906 0.000000 44 H 5.508088 4.168238 9.338729 0.000000 45 H 11.601066 9.305328 2.268879 10.390903 0.000000 46 H 8.400468 8.012780 4.772828 7.647742 4.294946 47 H 13.148231 11.264295 4.704690 11.663014 2.461864 48 H 10.447008 10.245307 6.322077 9.321146 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869654123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000591 -0.000003157 -0.000001794 2 9 0.000000404 -0.000002431 -0.000000303 3 9 -0.000000180 0.000001272 0.000000226 4 8 -0.000000262 0.000001388 0.000000622 5 7 -0.000000041 -0.000001213 0.000002836 6 7 0.000000295 -0.000000197 -0.000001418 7 7 -0.000000351 0.000000310 0.000003798 8 7 -0.000000055 -0.000001188 0.000005087 9 7 -0.000000306 0.000002796 -0.000000620 10 6 0.000000072 0.000000063 0.000000147 11 6 0.000000169 -0.000000475 -0.000001621 12 6 0.000000190 -0.000001424 0.000001382 13 6 0.000000005 0.000000339 0.000000337 14 6 0.000000001 0.000001054 -0.000002766 15 6 0.000000151 -0.000001074 -0.000001721 16 6 0.000000148 -0.000000890 -0.000000036 17 6 -0.000000456 0.000001932 0.000000303 18 6 0.000000483 -0.000001082 -0.000001440 19 6 -0.000000025 -0.000000608 -0.000000191 20 6 -0.000000351 0.000002249 0.000000504 21 6 0.000000013 -0.000001889 0.000003824 22 6 0.000000537 -0.000002718 -0.000002035 23 6 -0.000000140 0.000000955 0.000000312 24 6 0.000000025 -0.000000336 -0.000001354 25 6 -0.000000265 0.000000002 0.000005083 26 6 0.000000080 -0.000001155 -0.000001769 27 6 -0.000000149 0.000001285 -0.000000621 28 6 0.000000224 -0.000000347 -0.000001533 29 6 -0.000000354 0.000002150 -0.000000644 30 6 -0.000000080 0.000001293 -0.000000920 31 6 -0.000000394 0.000002035 -0.000000716 32 1 0.000000326 -0.000001440 -0.000002001 33 1 0.000000137 -0.000001410 0.000001598 34 1 0.000000313 -0.000002623 0.000000960 35 1 -0.000000158 0.000002013 -0.000002412 36 1 -0.000000082 0.000001482 -0.000002798 37 1 0.000000156 0.000000659 -0.000004038 38 1 -0.000000355 0.000001560 0.000001836 39 1 -0.000000483 0.000002899 0.000000659 40 1 0.000000297 -0.000001605 -0.000000261 41 1 -0.000000573 0.000003468 0.000000723 42 1 0.000000268 -0.000003195 0.000003277 43 1 0.000000676 -0.000003739 -0.000001898 44 1 -0.000000541 0.000001012 0.000006066 45 1 0.000000524 -0.000002399 -0.000002140 46 1 -0.000000252 0.000001980 -0.000000561 47 1 0.000000268 -0.000001002 -0.000001771 48 1 -0.000000501 0.000003399 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000047 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 75 169 DE= -2.18D-11 DEPred=-1.15D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00181 0.00301 0.00412 0.00542 0.00625 Eigenvalues --- 0.00710 0.00959 0.01350 0.01521 0.01548 Eigenvalues --- 0.01644 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02292 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02813 0.03094 0.04133 Eigenvalues --- 0.04917 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05869 0.06954 0.07139 0.07364 Eigenvalues --- 0.07895 0.08510 0.08811 0.09291 0.12408 Eigenvalues --- 0.14713 0.15019 0.15478 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16059 0.16099 0.16357 0.17300 Eigenvalues --- 0.17721 0.19720 0.20929 0.21276 0.22045 Eigenvalues --- 0.22516 0.22752 0.23317 0.23933 0.24136 Eigenvalues --- 0.24307 0.24619 0.24933 0.24986 0.25245 Eigenvalues --- 0.25329 0.25880 0.25999 0.27168 0.28040 Eigenvalues --- 0.28566 0.29235 0.29771 0.31176 0.31796 Eigenvalues --- 0.32723 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34579 0.34685 0.34811 0.35247 0.35320 Eigenvalues --- 0.35474 0.35538 0.35571 0.35605 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36111 0.36573 Eigenvalues --- 0.37060 0.40554 0.41399 0.42370 0.42672 Eigenvalues --- 0.43172 0.43579 0.44595 0.45952 0.46445 Eigenvalues --- 0.46849 0.47163 0.47371 0.47584 0.47691 Eigenvalues --- 0.48123 0.49885 0.50223 0.50593 0.52678 Eigenvalues --- 0.52930 0.53344 0.55079 0.56583 0.60941 Eigenvalues --- 0.64008 0.67581 1.30363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.29604408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80554487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00001 -0.00001 3.12640 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 -0.00000 -0.00000 -0.81804 D7 1.30441 0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00001 0.00001 -1.02038 D11 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0.00001 0.00001 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00001 -0.00001 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.868880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554368 2.612627 2 9 0 -3.554114 -0.918775 1.742597 3 9 0 -6.940532 -0.985298 -1.485680 4 8 0 -0.784111 0.303329 -1.225309 5 7 0 -2.199491 2.004268 0.782260 6 7 0 1.568155 -1.038734 0.239119 7 7 0 -1.991303 2.741573 -0.328053 8 7 0 -3.824380 3.467283 0.764437 9 7 0 8.693707 0.786745 -1.728522 10 6 0 -1.506141 -0.181077 -0.119012 11 6 0 -0.868126 -1.540050 0.288639 12 6 0 -1.384178 0.833184 1.043669 13 6 0 -2.976523 -0.397998 -0.489641 14 6 0 -0.782414 -2.491859 -0.907145 15 6 0 0.497506 -1.352336 0.898683 16 6 0 -3.934372 -0.761382 0.455041 17 6 0 -3.421647 -0.240897 -1.802851 18 6 0 2.667404 -0.934157 1.067760 19 6 0 -5.270290 -0.964706 0.156669 20 6 0 -4.753929 -0.436095 -2.156040 21 6 0 -3.301396 2.439515 1.411880 22 6 0 2.413737 -1.175997 2.390435 23 6 0 -5.653371 -0.794689 -1.165192 24 6 0 3.972004 -0.574263 0.481008 25 6 0 -2.989415 3.607830 -0.293996 26 6 0 5.156447 -0.667284 1.223909 27 6 0 4.031448 -0.129825 -0.846042 28 6 0 6.373276 -0.316097 0.661458 29 6 0 5.243960 0.222360 -1.419638 30 6 0 6.418308 0.131013 -0.664604 31 6 0 7.678726 0.494248 -1.254027 32 1 0 -1.521188 -1.971800 1.054355 33 1 0 -0.339225 1.142140 1.125838 34 1 0 -1.713642 0.407241 1.991266 35 1 0 -0.121853 -2.072996 -1.666955 36 1 0 -1.771667 -2.649989 -1.342616 37 1 0 -0.383955 -3.456934 -0.587171 38 1 0 -1.023638 1.239244 -1.343979 39 1 0 -2.696352 0.033149 -2.559913 40 1 0 -5.980226 -1.242372 0.925467 41 1 0 -5.096616 -0.315137 -3.176454 42 1 0 -3.668976 1.986801 2.322311 43 1 0 3.092687 -1.145321 3.229627 44 1 0 -3.111400 4.364574 -1.055486 45 1 0 5.134147 -1.028079 2.246455 46 1 0 3.114002 -0.062484 -1.418678 47 1 0 7.288011 -0.391232 1.238446 48 1 0 5.287306 0.568546 -2.446177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533253 4.239684 6.295226 0.000000 5 N 4.974389 3.361760 6.046365 2.987779 0.000000 6 N 2.561299 5.339707 8.681909 3.078772 4.873398 7 N 5.886101 4.486437 6.302740 2.864858 1.348984 8 N 7.043130 4.501927 5.882083 4.817980 2.186549 9 N 9.345892 12.843932 15.736218 9.503471 11.244917 10 C 3.802843 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350596 2.386869 3.818165 12 C 3.569191 2.875149 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827082 14 C 3.953739 4.144640 6.366070 2.813238 5.007729 15 C 1.744949 4.161225 7.819484 2.982468 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281113 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258029 9.941585 4.324638 5.692321 19 C 6.533484 2.337207 2.342529 4.862466 4.316941 20 C 7.371677 4.107542 2.352072 4.143967 4.595012 21 C 5.818004 3.383985 5.776548 4.225492 1.341662 22 C 1.715563 6.008420 10.127339 5.048589 5.829424 23 C 7.477919 3.588525 1.340086 4.991888 4.853454 24 C 3.981457 7.638897 11.095957 5.128578 6.695291 25 C 7.008506 4.995673 6.174809 4.080494 2.086557 26 C 4.699586 8.729614 12.400803 6.498538 7.838499 27 C 4.972452 8.053835 11.023853 4.849854 6.784565 28 C 6.074763 10.004257 13.502427 7.427771 8.882062 29 C 6.290037 9.418494 12.244372 6.031746 7.964202 30 C 6.756562 10.312414 13.430523 7.226267 8.936944 31 C 8.190394 11.711238 14.695763 8.465039 10.198323 32 H 2.790085 2.390676 6.065827 3.303992 4.042678 33 H 3.267957 3.868239 7.411024 2.535631 2.078918 34 H 3.213932 2.281993 6.430295 3.349802 2.061125 35 H 4.399214 4.973699 6.907267 2.506104 5.190309 36 H 4.819707 3.961409 5.432204 3.116266 5.134222 37 H 3.893100 4.681878 7.064348 3.834961 5.915762 38 H 5.159786 4.537324 6.322840 0.973340 2.547310 39 H 6.417854 4.489266 4.494917 2.347516 3.911816 40 H 6.950562 2.580395 2.608046 5.832207 4.985493 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674312 2.965069 5.834145 4.872590 2.128720 43 H 2.451873 6.814877 11.087164 6.080675 6.626964 44 H 7.964911 5.994918 6.593061 4.683890 3.127289 45 H 4.425598 8.703546 12.638376 6.989390 8.069773 46 H 4.903153 7.429042 10.097016 3.920012 6.111365 47 H 6.776311 10.866653 14.499145 8.468273 9.795877 48 H 7.116032 9.895891 12.363536 6.198626 8.278661 6 7 8 9 10 6 N 0.000000 7 N 5.223231 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614295 10.952265 13.042340 0.000000 10 C 3.211717 2.970010 4.411943 10.371312 0.000000 11 C 2.487817 4.469243 5.834313 10.045475 1.555652 12 C 3.587150 2.427380 3.601533 10.452319 1.547717 13 C 4.647120 3.294492 4.151141 11.795453 1.531810 14 C 2.991767 5.402367 6.896312 10.060854 2.546497 15 C 1.296017 4.945619 6.474987 8.868799 2.534197 16 C 5.513741 4.081598 4.241395 12.908641 2.561756 17 C 5.450166 3.621608 4.528108 12.159087 2.551089 18 C 1.380554 6.096133 7.849073 6.862727 4.403866 19 C 6.839342 4.972245 4.701337 14.199111 3.854723 20 C 6.787393 4.590339 4.962822 13.509886 3.842218 21 C 6.098041 2.198852 1.322498 12.509048 3.526198 22 C 2.315602 6.491680 7.944686 7.762486 4.759479 23 C 7.360847 5.159136 5.023254 14.444962 4.320940 24 C 2.460230 6.870980 8.786241 5.387843 5.524916 25 C 6.530406 1.322039 1.355434 12.104202 4.072657 26 C 3.739469 8.069649 9.897526 4.831486 6.813951 27 C 2.841040 6.692292 8.789020 4.832756 5.585347 28 C 4.877476 8.960729 10.877351 3.508941 7.919128 29 C 4.225326 7.738670 9.875956 3.509230 6.886092 30 C 5.070406 8.811915 10.866716 2.596025 7.949338 31 C 6.474458 9.970825 12.051332 1.157967 9.279338 32 H 3.328552 4.934364 5.913745 10.940661 2.140959 33 H 3.029947 2.720542 4.205141 9.479849 2.159224 34 H 3.991371 3.302339 3.914612 11.058651 2.200556 35 H 2.749353 5.335501 7.093311 9.268010 2.809224 36 H 4.031431 5.490584 6.787807 11.021983 2.768256 37 H 3.215771 6.408760 7.849087 10.085408 3.494241 38 H 3.796415 2.055596 4.153762 9.735472 1.936663 39 H 5.212440 3.579644 4.910909 11.445198 2.724058 40 H 7.582255 5.775348 5.182128 15.049428 4.715371 41 H 7.523888 5.205750 5.608556 13.909840 4.717778 42 H 6.396959 3.226252 2.154750 13.064659 3.916326 43 H 3.358377 7.322021 8.671741 7.725772 5.769954 44 H 7.264294 2.101882 2.150719 12.353720 4.910884 45 H 4.092165 8.462293 10.132121 5.636000 7.099738 46 H 2.467995 5.925903 8.084948 5.652460 4.800929 47 H 5.842488 9.918369 11.772767 3.488053 8.900785 48 H 4.860684 7.885850 10.086305 3.488010 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901756 3.061483 0.000000 15 C 1.507429 2.887604 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845118 4.493060 17 C 3.547196 3.661640 1.395470 3.582551 4.888082 18 C 3.670710 4.420339 5.879360 4.269418 2.216284 19 C 4.441563 4.372761 2.449539 4.858490 5.828235 20 C 4.721719 4.817097 2.436700 4.643149 6.143973 21 C 4.797855 2.528162 3.431153 6.003466 5.391954 22 C 3.914168 4.502749 6.160765 4.777124 2.434823 23 C 5.056456 5.074942 2.789130 5.164609 6.511823 24 C 4.939292 5.566523 7.018208 5.311180 3.584966 25 C 5.598214 3.473441 4.010624 6.515597 6.179349 26 C 6.158891 6.712948 8.315887 6.568146 4.720254 27 C 5.223224 5.816133 7.022151 5.362482 4.126421 28 C 7.353568 7.851435 9.420748 7.641882 5.971159 29 C 6.586493 7.097408 8.296148 6.629240 5.512087 30 C 7.536130 8.018107 9.411340 7.667379 6.300801 31 C 8.920026 9.355775 10.719829 8.979313 7.721007 32 H 1.095088 2.808348 2.641737 2.159566 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640858 34 H 2.721356 1.089914 2.897961 4.203897 3.029690 35 H 2.159931 4.169751 3.512951 1.090458 2.735956 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010986 1.092027 2.722879 38 H 3.227089 2.448620 2.687790 3.764325 3.749627 39 H 3.732508 3.917609 2.133169 3.573579 4.907361 40 H 5.160206 5.044359 3.426037 5.651277 6.478721 41 H 5.602446 5.736747 3.423540 5.338560 6.998337 42 H 4.941585 2.861129 3.751511 6.230572 5.525951 43 H 4.949067 5.360524 7.157287 5.826015 3.494441 44 H 6.457828 4.456508 4.797965 7.242711 7.037474 45 H 6.334228 6.884734 8.582901 6.862473 4.839429 46 H 4.577715 5.205669 6.170103 4.620129 3.725578 47 H 8.291229 8.760365 10.408986 8.610921 6.866594 48 H 7.057956 7.533775 8.547111 6.969663 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767390 0.000000 19 C 1.383852 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400286 4.187310 6.864886 4.128053 4.807186 22 C 6.649522 7.246363 1.368321 8.004913 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908632 7.745529 1.475053 9.256222 9.116743 25 C 4.532550 4.156461 7.381302 5.129676 4.788950 26 C 9.123760 9.106415 2.508175 10.485434 10.473445 27 C 8.096047 7.515082 2.483990 9.392806 8.887786 28 C 10.319326 10.100446 3.778964 11.672538 11.478998 29 C 9.419338 8.686438 3.763419 10.697819 10.046573 30 C 10.451218 9.912550 4.266727 11.768536 11.285605 31 C 11.805150 11.138220 5.704769 13.107084 12.500003 32 H 2.765456 3.843357 4.315227 3.984451 4.807873 33 H 4.122917 4.471168 3.654340 5.449174 5.722863 34 H 2.942330 4.211020 4.673946 4.230571 5.211018 35 H 4.556149 3.776730 4.068854 5.573178 4.937081 36 H 3.387580 2.956007 5.334729 4.162740 3.802219 37 H 4.577955 4.587848 4.291153 5.535411 5.539268 38 H 3.963754 2.855141 4.915684 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333113 4.694760 7.089119 3.995699 5.206071 43 H 7.564740 8.281326 2.213397 8.911514 9.543468 44 H 5.406884 4.676021 8.122765 5.876339 5.191873 45 H 9.247612 9.498324 2.735501 10.612424 10.840039 46 H 7.326585 6.549361 2.672384 8.578582 7.911233 47 H 11.255781 11.134131 4.655525 12.617846 12.511309 48 H 9.758335 8.770116 4.633547 10.981280 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757432 8.824177 0.000000 24 C 7.927908 2.536965 9.767619 0.000000 25 C 2.091006 7.699690 5.218986 8.157933 0.000000 26 C 9.012361 3.023579 11.071414 1.401236 9.323932 27 C 8.091374 3.766464 9.712859 1.400757 7.972913 28 C 10.087409 4.405308 12.173986 2.421843 10.196572 29 C 9.271267 4.947951 10.947646 2.421763 8.973123 30 C 10.203608 5.203665 12.117465 2.791818 10.036476 31 C 11.465348 6.617547 13.394553 4.229876 11.154608 32 H 4.770395 4.231081 4.836002 5.697104 5.925033 33 H 3.246454 3.814677 6.102481 4.684926 3.888324 34 H 2.643254 4.438607 5.189347 5.964125 4.134463 35 H 6.320718 4.867878 5.699431 4.860001 6.509970 36 H 5.985848 5.798787 4.305954 6.373695 6.460868 37 H 6.875739 4.679305 5.931981 5.331527 7.535600 38 H 3.771418 5.620924 5.059968 5.619236 3.252222 39 H 4.683142 7.216716 3.372613 7.354122 4.242477 40 H 4.579195 8.521101 2.162894 9.984528 5.827221 41 H 5.644797 9.388117 2.141289 9.781821 5.304576 42 H 1.081180 6.856190 4.882334 8.266439 3.151920 43 H 7.552453 1.079887 9.794432 2.941805 8.485300 44 H 3.135258 8.549821 5.752534 8.770834 1.080467 45 H 9.158555 2.728230 11.316552 2.161789 9.692152 46 H 7.445091 4.029841 8.801545 2.146367 7.210257 47 H 10.962607 5.069662 13.168888 3.406335 11.134017 48 H 9.599528 5.890131 11.099447 3.406530 9.075970 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151110 8.075784 7.530086 8.391200 33 H 5.786713 4.960745 6.884749 6.204627 7.063449 34 H 6.995825 6.429993 8.227384 7.750914 8.559121 35 H 6.180095 4.658296 7.120036 5.841384 6.973957 36 H 7.649636 6.346177 8.706518 7.581249 8.675792 37 H 6.462060 5.534660 7.555403 6.775222 7.690913 38 H 6.958617 5.260816 7.820179 6.350005 7.554620 39 H 8.744963 6.944582 9.631063 8.024000 9.310146 40 H 11.155505 10.227885 12.390993 11.559728 12.575300 41 H 11.162997 9.422670 12.094958 10.502515 11.794148 42 H 9.281097 8.591572 10.435929 9.826285 10.682646 43 H 2.917282 4.303904 4.247984 5.302282 5.277672 44 H 9.943467 8.441787 10.715207 9.332877 10.435093 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388746 3.331482 0.000000 34 H 9.937609 2.564113 1.782712 0.000000 35 H 8.222548 3.061683 4.264275 4.697653 0.000000 36 H 9.960120 2.503627 4.746093 4.523803 1.777639 37 H 9.003520 2.488681 4.907942 4.832003 1.774800 38 H 8.734658 4.038609 2.564732 3.506022 3.447964 39 H 10.467101 4.296948 4.513388 4.671069 3.444019 40 H 13.940338 4.520144 6.127556 4.696903 6.459963 41 H 12.944504 5.781692 6.577701 6.218655 5.487888 42 H 11.991174 4.678807 3.637615 2.535337 6.706585 43 H 6.619902 5.167467 4.629948 5.200460 5.930461 44 H 11.464976 6.865118 4.777783 5.186223 7.124155 45 H 4.587563 6.826800 5.993616 7.001248 6.635674 46 H 4.601497 5.589844 4.455384 5.929122 3.817664 47 H 2.673790 8.951763 7.780657 9.068299 8.134849 48 H 2.673132 8.066143 6.689256 8.290367 6.069920 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088055 4.628129 2.393978 0.000000 40 H 4.983730 6.205692 5.989705 4.955669 0.000000 41 H 4.457553 6.227716 4.728976 2.502537 4.297242 42 H 6.207359 6.992189 4.582395 5.347791 4.209585 43 H 6.843345 5.656726 6.599102 8.271671 9.361427 44 H 7.147127 8.296642 3.769572 4.603999 6.602438 45 H 7.949987 6.661698 7.479993 9.249005 11.194652 46 H 5.529080 4.944633 4.338218 5.922143 9.465312 47 H 9.687188 8.461115 8.854991 10.690890 13.299192 48 H 7.836192 7.198861 6.441481 8.002398 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430329 7.506897 0.000000 44 H 5.508110 4.168238 9.338727 0.000000 45 H 11.601066 9.305388 2.268906 10.390985 0.000000 46 H 8.400467 8.012699 4.772811 7.647638 4.294946 47 H 13.148236 11.264340 4.704699 11.663085 2.461866 48 H 10.447010 10.245239 6.322061 9.321057 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862131887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2463 956. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000632 -0.000003182 -0.000002068 2 9 0.000000416 -0.000002407 -0.000000343 3 9 -0.000000180 0.000001264 0.000000267 4 8 -0.000000261 0.000001420 0.000000630 5 7 0.000000180 -0.000001129 0.000003135 6 7 0.000000205 -0.000000145 -0.000001527 7 7 -0.000000152 0.000000168 0.000003743 8 7 -0.000000106 -0.000001319 0.000005000 9 7 -0.000000441 0.000002724 -0.000000578 10 6 -0.000000041 -0.000000042 0.000000202 11 6 0.000000128 -0.000000408 -0.000001665 12 6 0.000000019 -0.000001399 0.000001406 13 6 -0.000000043 0.000000411 -0.000000030 14 6 0.000000039 0.000000972 -0.000002840 15 6 0.000000310 -0.000001116 -0.000001406 16 6 -0.000000059 -0.000000920 0.000000027 17 6 -0.000000250 0.000001913 0.000000550 18 6 -0.000000045 -0.000001172 -0.000001697 19 6 0.000000281 -0.000000610 0.000000072 20 6 -0.000000484 0.000002222 0.000000546 21 6 -0.000000033 -0.000002024 0.000003651 22 6 0.000000618 -0.000002791 -0.000001604 23 6 -0.000000184 0.000001011 0.000000012 24 6 0.000000217 -0.000000281 -0.000001332 25 6 -0.000000523 0.000000189 0.000005276 26 6 0.000000409 -0.000001129 -0.000001654 27 6 -0.000000197 0.000001349 -0.000000921 28 6 0.000000052 -0.000000405 -0.000001333 29 6 -0.000000285 0.000002101 -0.000000616 30 6 -0.000000125 0.000001299 -0.000001076 31 6 -0.000000217 0.000002160 -0.000000746 32 1 0.000000359 -0.000001423 -0.000001986 33 1 0.000000147 -0.000001443 0.000001527 34 1 0.000000369 -0.000002561 0.000000947 35 1 -0.000000164 0.000002017 -0.000002382 36 1 -0.000000039 0.000001497 -0.000002779 37 1 0.000000135 0.000000684 -0.000004036 38 1 -0.000000373 0.000001552 0.000001818 39 1 -0.000000478 0.000002911 0.000000687 40 1 0.000000238 -0.000001611 -0.000000278 41 1 -0.000000585 0.000003480 0.000000686 42 1 0.000000325 -0.000003088 0.000003232 43 1 0.000000695 -0.000003739 -0.000001870 44 1 -0.000000512 0.000001023 0.000006024 45 1 0.000000504 -0.000002354 -0.000002134 46 1 -0.000000259 0.000001933 -0.000000561 47 1 0.000000280 -0.000000966 -0.000001751 48 1 -0.000000520 0.000003366 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006024 RMS 0.000001654 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 0.000000037 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 75 170 DE= 9.55D-12 DEPred=-2.87D-11 R=-3.33D-01 Trust test=-3.33D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00198 0.00303 0.00412 0.00544 0.00625 Eigenvalues --- 0.00710 0.00959 0.01352 0.01521 0.01548 Eigenvalues --- 0.01644 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02292 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02813 0.03099 0.04132 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05869 0.06953 0.07139 0.07368 Eigenvalues --- 0.07894 0.08510 0.08808 0.09291 0.12410 Eigenvalues --- 0.14715 0.15017 0.15481 0.15954 0.15985 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17300 Eigenvalues --- 0.17717 0.19707 0.20929 0.21299 0.22045 Eigenvalues --- 0.22520 0.22752 0.23319 0.23935 0.24136 Eigenvalues --- 0.24306 0.24621 0.24933 0.24986 0.25246 Eigenvalues --- 0.25330 0.25880 0.26000 0.27167 0.28038 Eigenvalues --- 0.28564 0.29233 0.29769 0.31176 0.31791 Eigenvalues --- 0.32719 0.33950 0.34200 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34810 0.35245 0.35329 Eigenvalues --- 0.35474 0.35538 0.35569 0.35604 0.35663 Eigenvalues --- 0.35725 0.35778 0.36006 0.36111 0.36569 Eigenvalues --- 0.37056 0.40546 0.41385 0.42369 0.42668 Eigenvalues --- 0.43177 0.43576 0.44609 0.45950 0.46452 Eigenvalues --- 0.46849 0.47161 0.47372 0.47593 0.47692 Eigenvalues --- 0.48126 0.49889 0.50208 0.50598 0.52683 Eigenvalues --- 0.52929 0.53346 0.55079 0.56583 0.60947 Eigenvalues --- 0.64006 0.67560 1.30357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.79421848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97797337D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81804 -0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02888 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 1.05647 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.267906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554387 2.612621 2 9 0 -3.554111 -0.918773 1.742598 3 9 0 -6.940536 -0.985279 -1.485673 4 8 0 -0.784111 0.303329 -1.225311 5 7 0 -2.199483 2.004265 0.782266 6 7 0 1.568153 -1.038737 0.239117 7 7 0 -1.991295 2.741574 -0.328046 8 7 0 -3.824381 3.467272 0.764439 9 7 0 8.693704 0.786758 -1.728518 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540054 0.288633 12 6 0 -1.384172 0.833179 1.043670 13 6 0 -2.976523 -0.397995 -0.489641 14 6 0 -0.782416 -2.491859 -0.907154 15 6 0 0.497505 -1.352345 0.898679 16 6 0 -3.934371 -0.761377 0.455042 17 6 0 -3.421649 -0.240890 -1.802849 18 6 0 2.667403 -0.934164 1.067758 19 6 0 -5.270290 -0.964697 0.156673 20 6 0 -4.753931 -0.436082 -2.156036 21 6 0 -3.301394 2.439505 1.411882 22 6 0 2.413736 -1.176013 2.390432 23 6 0 -5.653373 -0.794675 -1.165187 24 6 0 3.972002 -0.574265 0.481007 25 6 0 -2.989412 3.607826 -0.293990 26 6 0 5.156441 -0.667247 1.223922 27 6 0 4.031452 -0.129861 -0.846054 28 6 0 6.373269 -0.316057 0.661472 29 6 0 5.243963 0.222326 -1.419649 30 6 0 6.418306 0.131018 -0.664602 31 6 0 7.678723 0.494257 -1.254024 32 1 0 -1.521190 -1.971806 1.054347 33 1 0 -0.339217 1.142134 1.125836 34 1 0 -1.713632 0.407236 1.991267 35 1 0 -0.121851 -2.072995 -1.666961 36 1 0 -1.771668 -2.649983 -1.342628 37 1 0 -0.383961 -3.456937 -0.587183 38 1 0 -1.023635 1.239244 -1.343978 39 1 0 -2.696354 0.033156 -2.559912 40 1 0 -5.980226 -1.242361 0.925471 41 1 0 -5.096620 -0.315121 -3.176449 42 1 0 -3.668975 1.986787 2.322311 43 1 0 3.092686 -1.145345 3.229624 44 1 0 -3.111398 4.364571 -1.055479 45 1 0 5.134138 -1.028012 2.246478 46 1 0 3.114009 -0.062550 -1.418699 47 1 0 7.288000 -0.391160 1.238470 48 1 0 5.287312 0.568485 -2.446197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533257 4.239683 6.295226 0.000000 5 N 4.974392 3.361757 6.046363 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078771 4.873393 7 N 5.886106 4.486435 6.302739 2.864859 1.348984 8 N 7.043134 4.501914 5.882060 4.817975 2.186549 9 N 9.345893 12.843927 15.736217 9.503467 11.244905 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144644 6.366075 2.813237 5.007729 15 C 1.744948 4.161223 7.819484 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258025 9.941584 4.324638 5.692315 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595011 21 C 5.818007 3.383973 5.776532 4.225488 1.341662 22 C 1.715563 6.008416 10.127338 5.048591 5.829422 23 C 7.477919 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638892 11.095956 5.128577 6.695282 25 C 7.008510 4.995665 6.174796 4.080491 2.086557 26 C 4.699586 8.729605 12.400802 6.498531 7.838473 27 C 4.972454 8.053835 11.023854 4.849859 6.784576 28 C 6.074763 10.004248 13.502426 7.427764 8.882036 29 C 6.290038 9.418493 12.244373 6.031749 7.964209 30 C 6.756563 10.312409 13.430522 7.226264 8.936933 31 C 8.190394 11.711232 14.695762 8.465036 10.198312 32 H 2.790084 2.390677 6.065826 3.303992 4.042678 33 H 3.267964 3.868239 7.411024 2.535629 2.078918 34 H 3.213932 2.281994 6.430298 3.349803 2.061125 35 H 4.399211 4.973703 6.907275 2.506104 5.190310 36 H 4.819707 3.961415 5.432209 3.116262 5.134221 37 H 3.893098 4.681881 7.064350 3.834961 5.915762 38 H 5.159791 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950561 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674314 2.965054 5.834126 4.872586 2.128720 43 H 2.451872 6.814873 11.087163 6.080678 6.626964 44 H 7.964916 5.994910 6.593047 4.683887 3.127289 45 H 4.425597 8.703534 12.638375 6.989381 8.069735 46 H 4.903155 7.429047 10.097018 3.920026 6.111396 47 H 6.776310 10.866641 14.499143 8.468264 9.795842 48 H 7.116034 9.895893 12.363537 6.198633 8.278680 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952252 13.042332 0.000000 10 C 3.211715 2.970011 4.411937 10.371308 0.000000 11 C 2.487817 4.469243 5.834307 10.045475 1.555651 12 C 3.587144 2.427380 3.601532 10.452309 1.547717 13 C 4.647119 3.294492 4.151128 11.795450 1.531810 14 C 2.991768 5.402367 6.896304 10.060855 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081597 4.241379 12.908638 2.561756 17 C 5.450166 3.621608 4.528093 12.159085 2.551089 18 C 1.380554 6.096128 7.849070 6.862728 4.403864 19 C 6.839341 4.972243 4.701317 14.199108 3.854723 20 C 6.787393 4.590339 4.962803 13.509885 3.842218 21 C 6.098035 2.198852 1.322498 12.509039 3.526192 22 C 2.315602 6.491680 7.944687 7.762487 4.759479 23 C 7.360847 5.159135 5.023232 14.444960 4.320940 24 C 2.460230 6.870973 8.786236 5.387843 5.524913 25 C 6.530401 1.322040 1.355434 12.104193 4.072653 26 C 3.739472 8.069622 9.897501 4.831486 6.813943 27 C 2.841037 6.692305 8.789036 4.832756 5.585350 28 C 4.877478 8.960703 10.877327 3.508941 7.919120 29 C 4.225323 7.738680 9.875969 3.509230 6.886093 30 C 5.070406 8.811905 10.866710 2.596025 7.949334 31 C 6.474458 9.970814 12.051324 1.157967 9.279334 32 H 3.328552 4.934365 5.913738 10.940661 2.140959 33 H 3.029939 2.720540 4.205144 9.479836 2.159224 34 H 3.991363 3.302339 3.914612 11.058638 2.200556 35 H 2.749352 5.335502 7.093306 9.268009 2.809225 36 H 4.031431 5.490583 6.787796 11.021983 2.768254 37 H 3.215776 6.408761 7.849079 10.085415 3.494241 38 H 3.796413 2.055597 4.153758 9.735466 1.936663 39 H 5.212441 3.579645 4.910896 11.445198 2.724058 40 H 7.582254 5.775346 5.182108 15.049426 4.715371 41 H 7.523890 5.205750 5.608537 13.909841 4.717778 42 H 6.396953 3.226252 2.154750 13.064651 3.916320 43 H 3.358377 7.322022 8.671746 7.725775 5.769955 44 H 7.264290 2.101882 2.150719 12.353710 4.910880 45 H 4.092171 8.462254 10.132082 5.636000 7.099728 46 H 2.467988 5.925940 8.084985 5.652460 4.800938 47 H 5.842491 9.918332 11.772731 3.488053 8.900774 48 H 4.860680 7.885874 10.086332 3.488010 7.220015 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420332 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797850 2.528162 3.431142 6.003460 5.391951 22 C 3.914168 4.502747 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566515 7.018207 5.311182 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158894 6.712927 8.315882 6.568159 4.720257 27 C 5.223220 5.816140 7.022153 5.362470 4.126419 28 C 7.353571 7.851415 9.420742 7.641893 5.971161 29 C 6.586490 7.097412 8.296149 6.629230 5.512086 30 C 7.536130 8.018097 9.411337 7.667380 6.300801 31 C 8.920026 9.355765 10.719826 8.979314 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029686 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651282 6.478721 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941579 2.861129 3.751499 6.230565 5.525947 43 H 4.949067 5.360523 7.157286 5.826014 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334235 6.884703 8.582895 6.862496 4.839433 46 H 4.577708 5.205691 6.170109 4.620103 3.725574 47 H 8.291233 8.760337 10.408978 8.610937 6.866596 48 H 7.057950 7.533786 8.547114 6.969645 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400272 4.187299 6.864882 4.128037 4.807172 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745529 1.475054 9.256220 9.116743 25 C 4.532541 4.156452 7.381299 5.129665 4.788939 26 C 9.123754 9.106412 2.508176 10.485429 10.473444 27 C 8.096048 7.515084 2.483990 9.392807 8.887788 28 C 10.319320 10.100443 3.778965 11.672534 11.478996 29 C 9.419339 8.686440 3.763419 10.697819 10.046574 30 C 10.451215 9.912549 4.266727 11.768533 11.285605 31 C 11.805146 11.138219 5.704769 13.107081 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471167 3.654333 5.449174 5.722862 34 H 2.942333 4.211022 4.673937 4.230574 5.211020 35 H 4.556154 3.776736 4.068852 5.573185 4.937089 36 H 3.387586 2.956006 5.334730 4.162746 3.802221 37 H 4.577957 4.587848 4.291157 5.535413 5.539269 38 H 3.963754 2.855141 4.915682 5.014318 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333097 4.694748 7.089114 3.995680 5.206056 43 H 7.564738 8.281327 2.213398 8.911511 9.543468 44 H 5.406875 4.676012 8.122762 5.876327 5.191860 45 H 9.247604 9.498321 2.735502 10.612418 10.840038 46 H 7.326590 6.549366 2.672384 8.578586 7.911237 47 H 11.255773 11.134126 4.655525 12.617840 12.511307 48 H 9.758338 8.770119 4.633547 10.981282 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757416 8.824176 0.000000 24 C 7.927902 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218974 8.157928 0.000000 26 C 9.012337 3.023577 11.071411 1.401236 9.323906 27 C 8.091387 3.766467 9.712860 1.400757 7.972929 28 C 10.087386 4.405307 12.173984 2.421843 10.196546 29 C 9.271277 4.947954 10.947646 2.421763 8.973136 30 C 10.203601 5.203666 12.117464 2.791818 10.036468 31 C 11.465340 6.617549 13.394552 4.229876 11.154599 32 H 4.770390 4.231081 4.836001 5.697104 5.925029 33 H 3.246457 3.814677 6.102480 4.684916 3.888325 34 H 2.643254 4.438601 5.189350 5.964115 4.134463 35 H 6.320713 4.867876 5.699439 4.859999 6.509967 36 H 5.985840 5.798787 4.305959 6.373696 6.460860 37 H 6.875733 4.679307 5.931983 5.331533 7.535596 38 H 3.771416 5.620926 5.059967 5.619233 3.252219 39 H 4.683132 7.216717 3.372613 7.354123 4.242469 40 H 4.579179 8.521098 2.162894 9.984526 5.827210 41 H 5.644784 9.388117 2.141289 9.781823 5.304565 42 H 1.081180 6.856189 4.882316 8.266433 3.151920 43 H 7.552456 1.079887 9.794431 2.941806 8.485304 44 H 3.135258 8.549823 5.752521 8.770829 1.080467 45 H 9.158517 2.728225 11.316549 2.161789 9.692112 46 H 7.445123 4.029846 8.801548 2.146367 7.210296 47 H 10.962573 5.069660 13.168884 3.406335 11.133980 48 H 9.599550 5.890135 11.099449 3.406530 9.075998 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151106 8.075787 7.530084 8.391201 33 H 5.786686 4.960753 6.884724 6.204630 7.063437 34 H 6.995801 6.429996 8.227362 7.750914 8.559110 35 H 6.180105 4.658281 7.120044 5.841372 6.973956 36 H 7.649648 6.346164 8.706528 7.581238 8.675792 37 H 6.462083 5.534647 7.555424 6.775212 7.690920 38 H 6.958603 5.260825 7.820166 6.350011 7.554615 39 H 8.744961 6.944584 9.631061 8.024002 9.310145 40 H 11.155500 10.227886 12.390988 11.559728 12.575298 41 H 11.162998 9.422673 12.094958 10.502516 11.794149 42 H 9.281074 8.591584 10.435907 9.826294 10.682639 43 H 2.917277 4.303910 4.247983 5.302288 5.277675 44 H 9.943441 8.441805 10.715181 9.332891 10.435085 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388733 3.331485 0.000000 34 H 9.937597 2.564116 1.782712 0.000000 35 H 8.222546 3.061683 4.264272 4.697652 0.000000 36 H 9.960120 2.503629 4.746091 4.523805 1.777639 37 H 9.003527 2.488680 4.907941 4.832004 1.774801 38 H 8.734652 4.038609 2.564730 3.506022 3.447965 39 H 10.467100 4.296947 4.513387 4.671071 3.444024 40 H 13.940335 4.520144 6.127557 4.696905 6.459970 41 H 12.944505 5.781691 6.577699 6.218657 5.487896 42 H 11.991167 4.678800 3.637620 2.535338 6.706579 43 H 6.619905 5.167467 4.629950 5.200454 5.930457 44 H 11.464967 6.865114 4.777784 5.186223 7.124153 45 H 4.587563 6.826808 5.993579 7.001216 6.635692 46 H 4.601497 5.589837 4.455411 5.929138 3.817632 47 H 2.673790 8.951768 7.780624 9.068270 8.134862 48 H 2.673132 8.066138 6.689269 8.290374 6.069899 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799587 0.000000 39 H 3.088051 4.628128 2.393978 0.000000 40 H 4.983738 6.205695 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207350 6.992182 4.582392 5.347781 4.209566 43 H 6.843344 5.656726 6.599106 8.271673 9.361424 44 H 7.147118 8.296638 3.769569 4.603991 6.602426 45 H 7.950008 6.661736 7.479973 9.249003 11.194646 46 H 5.529054 4.944601 4.338242 5.922148 9.465316 47 H 9.687204 8.461145 8.854972 10.690887 13.299185 48 H 7.836172 7.198840 6.441495 8.002402 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.430330 7.506898 0.000000 44 H 5.508098 4.168238 9.338732 0.000000 45 H 11.601067 9.305351 2.268892 10.390944 0.000000 46 H 8.400470 8.012728 4.772820 7.647680 4.294946 47 H 13.148236 11.264308 4.704694 11.663046 2.461865 48 H 10.447013 10.245259 6.322068 9.321089 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868668560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2414 912. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2994 210. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000580 -0.000003159 -0.000001940 2 9 0.000000395 -0.000002432 -0.000000319 3 9 -0.000000204 0.000001265 0.000000231 4 8 -0.000000260 0.000001421 0.000000625 5 7 0.000000015 -0.000001141 0.000002982 6 7 0.000000207 -0.000000193 -0.000001419 7 7 -0.000000318 0.000000220 0.000003818 8 7 -0.000000108 -0.000001227 0.000005070 9 7 -0.000000354 0.000002763 -0.000000604 10 6 0.000000014 0.000000008 0.000000194 11 6 0.000000159 -0.000000439 -0.000001599 12 6 0.000000149 -0.000001414 0.000001399 13 6 -0.000000053 0.000000346 0.000000216 14 6 0.000000006 0.000001017 -0.000002779 15 6 0.000000178 -0.000001105 -0.000001620 16 6 0.000000146 -0.000000886 -0.000000076 17 6 -0.000000350 0.000001926 0.000000434 18 6 0.000000355 -0.000001117 -0.000001512 19 6 0.000000072 -0.000000615 -0.000000085 20 6 -0.000000385 0.000002251 0.000000476 21 6 0.000000074 -0.000001992 0.000003717 22 6 0.000000558 -0.000002733 -0.000001880 23 6 -0.000000169 0.000000972 0.000000247 24 6 0.000000088 -0.000000321 -0.000001360 25 6 -0.000000320 0.000000109 0.000005119 26 6 0.000000251 -0.000001105 -0.000001729 27 6 -0.000000119 0.000001313 -0.000000787 28 6 0.000000166 -0.000000346 -0.000001539 29 6 -0.000000303 0.000002117 -0.000000584 30 6 -0.000000142 0.000001273 -0.000000938 31 6 -0.000000356 0.000002084 -0.000000717 32 1 0.000000358 -0.000001420 -0.000002019 33 1 0.000000111 -0.000001422 0.000001575 34 1 0.000000350 -0.000002588 0.000000931 35 1 -0.000000158 0.000002011 -0.000002409 36 1 -0.000000061 0.000001483 -0.000002797 37 1 0.000000149 0.000000659 -0.000004047 38 1 -0.000000364 0.000001540 0.000001830 39 1 -0.000000487 0.000002906 0.000000664 40 1 0.000000275 -0.000001610 -0.000000263 41 1 -0.000000583 0.000003473 0.000000698 42 1 0.000000285 -0.000003147 0.000003259 43 1 0.000000702 -0.000003736 -0.000001881 44 1 -0.000000539 0.000001029 0.000006051 45 1 0.000000511 -0.000002406 -0.000002113 46 1 -0.000000262 0.000001976 -0.000000556 47 1 0.000000257 -0.000001003 -0.000001766 48 1 -0.000000517 0.000003392 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 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 75 171 DE= -5.46D-12 DEPred=-8.27D-12 R= 6.60D-01 Trust test= 6.60D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00178 0.00300 0.00412 0.00542 0.00623 Eigenvalues --- 0.00710 0.00959 0.01353 0.01521 0.01549 Eigenvalues --- 0.01644 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02292 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02812 0.03094 0.04133 Eigenvalues --- 0.04919 0.05222 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05868 0.06956 0.07138 0.07378 Eigenvalues --- 0.07897 0.08510 0.08818 0.09295 0.12412 Eigenvalues --- 0.14726 0.15049 0.15487 0.15955 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16059 0.16100 0.16358 0.17302 Eigenvalues --- 0.17726 0.19730 0.20928 0.21337 0.22045 Eigenvalues --- 0.22521 0.22752 0.23321 0.23934 0.24137 Eigenvalues --- 0.24307 0.24621 0.24933 0.24987 0.25246 Eigenvalues --- 0.25330 0.25883 0.26000 0.27167 0.28043 Eigenvalues --- 0.28593 0.29236 0.29775 0.31176 0.31803 Eigenvalues --- 0.32725 0.33951 0.34201 0.34322 0.34574 Eigenvalues --- 0.34580 0.34685 0.34811 0.35251 0.35326 Eigenvalues --- 0.35474 0.35538 0.35572 0.35607 0.35663 Eigenvalues --- 0.35726 0.35779 0.36006 0.36112 0.36575 Eigenvalues --- 0.37061 0.40559 0.41437 0.42374 0.42686 Eigenvalues --- 0.43185 0.43587 0.44620 0.45954 0.46455 Eigenvalues --- 0.46849 0.47185 0.47372 0.47593 0.47697 Eigenvalues --- 0.48122 0.49889 0.50227 0.50662 0.52683 Eigenvalues --- 0.52929 0.53355 0.55079 0.56585 0.60973 Eigenvalues --- 0.64010 0.67625 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.31844711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78313899D-03 Skip linear search -- no minimum in search direction. 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 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.458916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554378 2.612626 2 9 0 -3.554111 -0.918767 1.742600 3 9 0 -6.940536 -0.985293 -1.485669 4 8 0 -0.784112 0.303322 -1.225315 5 7 0 -2.199483 2.004268 0.782254 6 7 0 1.568153 -1.038735 0.239119 7 7 0 -1.991297 2.741570 -0.328062 8 7 0 -3.824372 3.467284 0.764429 9 7 0 8.693703 0.786761 -1.728514 10 6 0 -1.506141 -0.181080 -0.119015 11 6 0 -0.868127 -1.540054 0.288638 12 6 0 -1.384173 0.833183 1.043664 13 6 0 -2.976523 -0.397999 -0.489640 14 6 0 -0.782417 -2.491865 -0.907144 15 6 0 0.497505 -1.352341 0.898682 16 6 0 -3.934371 -0.761378 0.455044 17 6 0 -3.421650 -0.240901 -1.802850 18 6 0 2.667402 -0.934161 1.067760 19 6 0 -5.270291 -0.964700 0.156676 20 6 0 -4.753933 -0.436097 -2.156036 21 6 0 -3.301388 2.439518 1.411874 22 6 0 2.413736 -1.176005 2.390434 23 6 0 -5.653373 -0.794686 -1.165185 24 6 0 3.972002 -0.574263 0.481009 25 6 0 -2.989408 3.607828 -0.294005 26 6 0 5.156447 -0.667294 1.223908 27 6 0 4.031445 -0.129811 -0.846036 28 6 0 6.373275 -0.316103 0.661458 29 6 0 5.243956 0.222378 -1.419631 30 6 0 6.418306 0.131022 -0.664599 31 6 0 7.678723 0.494260 -1.254021 32 1 0 -1.521190 -1.971802 1.054354 33 1 0 -0.339218 1.142138 1.125829 34 1 0 -1.713634 0.407244 1.991262 35 1 0 -0.121853 -2.073004 -1.666954 36 1 0 -1.771669 -2.649992 -1.342617 37 1 0 -0.383960 -3.456941 -0.587169 38 1 0 -1.023637 1.239237 -1.343987 39 1 0 -2.696356 0.033142 -2.559914 40 1 0 -5.980226 -1.242362 0.925476 41 1 0 -5.096622 -0.315141 -3.176449 42 1 0 -3.668966 1.986807 2.322307 43 1 0 3.092686 -1.145331 3.229627 44 1 0 -3.111395 4.364570 -1.055497 45 1 0 5.134148 -1.028100 2.246449 46 1 0 3.113997 -0.062463 -1.418670 47 1 0 7.288010 -0.391245 1.238444 48 1 0 5.287300 0.568575 -2.446166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533258 4.239684 6.295226 0.000000 5 N 4.974393 3.361758 6.046365 2.987780 0.000000 6 N 2.561299 5.339704 8.681909 3.078772 4.873392 7 N 5.886107 4.486435 6.302740 2.864858 1.348984 8 N 7.043134 4.501923 5.882080 4.817979 2.186549 9 N 9.345892 12.843926 15.736219 9.503468 11.244901 10 C 3.802845 2.864259 5.661021 1.407079 2.463485 11 C 2.834861 3.116811 6.350596 2.386869 3.818165 12 C 3.569196 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953737 4.144644 6.366073 2.813237 5.007729 15 C 1.744949 4.161223 7.819483 2.982470 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258025 9.941584 4.324640 5.692316 19 C 6.533482 2.337207 2.342529 4.862466 4.316941 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818007 3.383981 5.776546 4.225491 1.341662 22 C 1.715563 6.008416 10.127338 5.048592 5.829424 23 C 7.477918 3.588525 1.340086 4.991888 4.853454 24 C 3.981456 7.638892 11.095957 5.128578 6.695282 25 C 7.008511 4.995670 6.174806 4.080494 2.086557 26 C 4.699586 8.729610 12.400803 6.498540 7.838495 27 C 4.972452 8.053828 11.023854 4.849850 6.784548 28 C 6.074763 10.004253 13.502427 7.427772 8.882055 29 C 6.290036 9.418487 12.244373 6.031742 7.964184 30 C 6.756562 10.312408 13.430524 7.226265 8.936930 31 C 8.190393 11.711232 14.695764 8.465037 10.198309 32 H 2.790084 2.390676 6.065825 3.303992 4.042679 33 H 3.267964 3.868239 7.411025 2.535630 2.078918 34 H 3.213934 2.281993 6.430296 3.349802 2.061125 35 H 4.399212 4.973702 6.907273 2.506104 5.190310 36 H 4.819706 3.961414 5.432208 3.116263 5.134223 37 H 3.893096 4.681880 7.064350 3.834961 5.915762 38 H 5.159792 4.537323 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950559 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674314 2.965066 5.834144 4.872590 2.128720 43 H 2.451873 6.814873 11.087163 6.080679 6.626965 44 H 7.964917 5.994915 6.593057 4.683889 3.127289 45 H 4.425598 8.703543 12.638375 6.989394 8.069775 46 H 4.903153 7.429034 10.097017 3.920005 6.111343 47 H 6.776311 10.866649 14.499146 8.468275 9.795873 48 H 7.116032 9.895883 12.363537 6.198620 8.278638 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046949 2.253966 0.000000 9 N 7.614295 10.952250 13.042323 0.000000 10 C 3.211715 2.970010 4.411942 10.371308 0.000000 11 C 2.487817 4.469243 5.834312 10.045476 1.555652 12 C 3.587143 2.427380 3.601533 10.452307 1.547717 13 C 4.647119 3.294491 4.151139 11.795451 1.531810 14 C 2.991769 5.402367 6.896311 10.060859 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513739 4.081597 4.241391 12.908638 2.561756 17 C 5.450166 3.621608 4.528107 12.159087 2.551089 18 C 1.380554 6.096130 7.849068 6.862727 4.403865 19 C 6.839341 4.972244 4.701333 14.199109 3.854723 20 C 6.787393 4.590339 4.962820 13.509888 3.842218 21 C 6.098035 2.198852 1.322498 12.509031 3.526197 22 C 2.315602 6.491683 7.944686 7.762485 4.759480 23 C 7.360847 5.159136 5.023250 14.444962 4.320940 24 C 2.460231 6.870974 8.786233 5.387842 5.524913 25 C 6.530401 1.322039 1.355434 12.104187 4.072656 26 C 3.739469 8.069647 9.897523 4.831486 6.813950 27 C 2.841041 6.692276 8.789002 4.832756 5.585342 28 C 4.877475 8.960725 10.877345 3.508941 7.919126 29 C 4.225326 7.738652 9.875936 3.509230 6.886086 30 C 5.070406 8.811903 10.866703 2.596025 7.949334 31 C 6.474458 9.970812 12.051316 1.157967 9.279334 32 H 3.328552 4.934364 5.913744 10.940661 2.140959 33 H 3.029938 2.720542 4.205142 9.479833 2.159224 34 H 3.991364 3.302339 3.914612 11.058637 2.200556 35 H 2.749354 5.335501 7.093311 9.268014 2.809225 36 H 4.031432 5.490583 6.787806 11.021987 2.768255 37 H 3.215776 6.408760 7.849086 10.085418 3.494241 38 H 3.796414 2.055596 4.153761 9.735466 1.936663 39 H 5.212441 3.579645 4.910908 11.445201 2.724058 40 H 7.582254 5.775346 5.182124 15.049425 4.715371 41 H 7.523890 5.205750 5.608555 13.909844 4.717778 42 H 6.396952 3.226252 2.154750 13.064642 3.916325 43 H 3.358377 7.322024 8.671742 7.725771 5.769955 44 H 7.264290 2.101882 2.150719 12.353704 4.910883 45 H 4.092164 8.462298 10.132124 5.636000 7.099739 46 H 2.467996 5.925880 8.084925 5.652460 4.800921 47 H 5.842488 9.918368 11.772765 3.488053 8.900784 48 H 4.860685 7.885826 10.086279 3.488010 7.220004 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493059 17 C 3.547195 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420333 5.879359 4.269419 2.216284 19 C 4.441564 4.372762 2.449539 4.858493 5.828233 20 C 4.721719 4.817097 2.436700 4.643151 6.143973 21 C 4.797854 2.528162 3.431151 6.003465 5.391952 22 C 3.914168 4.502748 6.160765 4.777123 2.434823 23 C 5.056456 5.074942 2.789130 5.164612 6.511822 24 C 4.939292 5.566515 7.018207 5.311182 3.584966 25 C 5.598213 3.473441 4.010622 6.515597 6.179348 26 C 6.158890 6.712944 8.315886 6.568146 4.720254 27 C 5.223225 5.816119 7.022148 5.362489 4.126422 28 C 7.353568 7.851429 9.420747 7.641883 5.971159 29 C 6.586494 7.097393 8.296145 6.629247 5.512088 30 C 7.536130 8.018096 9.411338 7.667383 6.300801 31 C 8.920027 9.355763 10.719826 8.979318 7.721008 32 H 1.095088 2.808349 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897961 4.203897 3.029687 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160207 5.044359 3.426037 5.651281 6.478720 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941584 2.861129 3.751510 6.230572 5.525948 43 H 4.949067 5.360524 7.157287 5.826015 3.494441 44 H 6.457827 4.456508 4.797963 7.242710 7.037474 45 H 6.334227 6.884734 8.582901 6.862470 4.839428 46 H 4.577717 5.205651 6.170099 4.620140 3.725579 47 H 8.291229 8.760361 10.408985 8.610920 6.866594 48 H 7.057957 7.533756 8.547107 6.969673 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383852 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400283 4.187310 6.864881 4.128051 4.807185 22 C 6.649520 7.246364 1.368321 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908629 7.745530 1.475053 9.256220 9.116744 25 C 4.532547 4.156460 7.381299 5.129673 4.788949 26 C 9.123758 9.106416 2.508175 10.485432 10.473447 27 C 8.096043 7.515082 2.483990 9.392803 8.887788 28 C 10.319324 10.100447 3.778964 11.672537 11.478999 29 C 9.419335 8.686438 3.763419 10.697816 10.046574 30 C 10.451215 9.912551 4.266727 11.768533 11.285606 31 C 11.805146 11.138221 5.704769 13.107081 12.500005 32 H 2.765455 3.843356 4.315227 3.984449 4.807871 33 H 4.122917 4.471168 3.654334 5.449174 5.722863 34 H 2.942331 4.211021 4.673939 4.230572 5.211019 35 H 4.556153 3.776735 4.068854 5.573183 4.937086 36 H 3.387585 2.956006 5.334730 4.162745 3.802220 37 H 4.577956 4.587848 4.291156 5.535413 5.539269 38 H 3.963753 2.855141 4.915685 5.014319 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333111 4.694760 7.089112 3.995697 5.206071 43 H 7.564738 8.281328 2.213397 8.911511 9.543469 44 H 5.406881 4.676020 8.122762 5.876335 5.191870 45 H 9.247611 9.498325 2.735501 10.612422 10.840040 46 H 7.326580 6.549360 2.672384 8.578580 7.911234 47 H 11.255779 11.134132 4.655525 12.617844 12.511310 48 H 9.758331 8.770116 4.633547 10.981277 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757430 8.824176 0.000000 24 C 7.927899 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218984 8.157926 0.000000 26 C 9.012357 3.023579 11.071413 1.401236 9.323930 27 C 8.091357 3.766464 9.712858 1.400757 7.972896 28 C 10.087402 4.405308 12.173986 2.421843 10.196567 29 C 9.271248 4.947950 10.947646 2.421763 8.973104 30 C 10.203594 5.203665 12.117465 2.791818 10.036464 31 C 11.465333 6.617547 13.394553 4.229876 11.154594 32 H 4.770395 4.231081 4.836000 5.697104 5.925032 33 H 3.246455 3.814678 6.102481 4.684916 3.888324 34 H 2.643254 4.438604 5.189348 5.964116 4.134463 35 H 6.320718 4.867877 5.699437 4.860002 6.509970 36 H 5.985848 5.798786 4.305958 6.373697 6.460866 37 H 6.875739 4.679305 5.931982 5.331532 7.535599 38 H 3.771418 5.620928 5.059967 5.619235 3.252221 39 H 4.683141 7.216719 3.372613 7.354124 4.242476 40 H 4.579192 8.521098 2.162894 9.984525 5.827217 41 H 5.644796 9.388118 2.141289 9.781824 5.304575 42 H 1.081180 6.856186 4.882333 8.266429 3.151920 43 H 7.552453 1.079888 9.794431 2.941804 8.485303 44 H 3.135258 8.549824 5.752531 8.770828 1.080467 45 H 9.158556 2.728231 11.316551 2.161789 9.692157 46 H 7.445069 4.029841 8.801545 2.146367 7.210233 47 H 10.962602 5.069663 13.168888 3.406335 11.134016 48 H 9.599504 5.890130 11.099447 3.406530 9.075944 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151111 8.075784 7.530088 8.391201 33 H 5.786708 4.960726 6.884742 6.204608 7.063435 34 H 6.995818 6.429978 8.227376 7.750898 8.559109 35 H 6.180093 4.658303 7.120035 5.841391 6.973960 36 H 7.649635 6.346182 8.706519 7.581255 8.675795 37 H 6.462061 5.534673 7.555406 6.775235 7.690922 38 H 6.958619 5.260808 7.820179 6.349996 7.554616 39 H 8.744965 6.944583 9.631065 8.024002 9.310148 40 H 11.155502 10.227882 12.390991 11.559725 12.575297 41 H 11.162999 9.422673 12.094960 10.502518 11.794151 42 H 9.281091 8.591555 10.435920 9.826266 10.682631 43 H 2.917282 4.303903 4.247985 5.302281 5.277671 44 H 9.943467 8.441771 10.715204 9.332858 10.435081 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388731 3.331484 0.000000 34 H 9.937595 2.564115 1.782712 0.000000 35 H 8.222551 3.061683 4.264272 4.697652 0.000000 36 H 9.960124 2.503628 4.746092 4.523804 1.777639 37 H 9.003529 2.488680 4.907941 4.832003 1.774800 38 H 8.734653 4.038609 2.564732 3.506022 3.447964 39 H 10.467103 4.296946 4.513388 4.671070 3.444022 40 H 13.940335 4.520143 6.127556 4.696903 6.459968 41 H 12.944508 5.781690 6.577701 6.218656 5.487894 42 H 11.991158 4.678806 3.637616 2.535337 6.706585 43 H 6.619901 5.167467 4.629950 5.200456 5.930459 44 H 11.464962 6.865117 4.777784 5.186223 7.124156 45 H 4.587563 6.826798 5.993618 7.001246 6.635668 46 H 4.601497 5.589846 4.455360 5.929104 3.817676 47 H 2.673790 8.951763 7.780653 9.068292 8.134847 48 H 2.673132 8.066145 6.689233 8.290349 6.069930 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799587 0.000000 39 H 3.088052 4.628128 2.393978 0.000000 40 H 4.983736 6.205694 5.989705 4.955669 0.000000 41 H 4.457553 6.227716 4.728976 2.502537 4.297242 42 H 6.207360 6.992189 4.582395 5.347791 4.209583 43 H 6.843344 5.656725 6.599107 8.271673 9.361424 44 H 7.147124 8.296641 3.769571 4.603998 6.602434 45 H 7.949983 6.661694 7.479997 9.249008 11.194649 46 H 5.529089 4.944651 4.338204 5.922143 9.465309 47 H 9.687187 8.461116 8.854993 10.690893 13.299189 48 H 7.836201 7.198878 6.441469 8.002399 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430330 7.506894 0.000000 44 H 5.508109 4.168238 9.338732 0.000000 45 H 11.601068 9.305387 2.268909 10.390992 0.000000 46 H 8.400470 8.012678 4.772810 7.647615 4.294946 47 H 13.148239 11.264334 4.704700 11.663085 2.461866 48 H 10.447014 10.245215 6.322059 9.321031 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617845 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865137577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1613 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2277 86. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000652 -0.000003182 -0.000002050 2 9 0.000000390 -0.000002419 -0.000000373 3 9 -0.000000226 0.000001260 0.000000246 4 8 -0.000000253 0.000001431 0.000000635 5 7 0.000000048 -0.000001134 0.000003150 6 7 -0.000000085 -0.000000201 -0.000001523 7 7 -0.000000103 0.000000164 0.000003767 8 7 -0.000000104 -0.000001362 0.000005051 9 7 -0.000000459 0.000002722 -0.000000567 10 6 -0.000000073 -0.000000044 0.000000188 11 6 0.000000165 -0.000000431 -0.000001613 12 6 0.000000066 -0.000001385 0.000001405 13 6 -0.000000114 0.000000384 0.000000004 14 6 0.000000029 0.000000997 -0.000002830 15 6 0.000000532 -0.000001039 -0.000001556 16 6 0.000000069 -0.000000891 -0.000000003 17 6 -0.000000242 0.000001912 0.000000587 18 6 -0.000000118 -0.000001183 -0.000001692 19 6 0.000000249 -0.000000617 0.000000077 20 6 -0.000000420 0.000002247 0.000000501 21 6 0.000000031 -0.000002018 0.000003639 22 6 0.000000558 -0.000002825 -0.000001451 23 6 -0.000000173 0.000001003 0.000000064 24 6 0.000000296 -0.000000283 -0.000001305 25 6 -0.000000523 0.000000220 0.000005222 26 6 0.000000580 -0.000001099 -0.000001561 27 6 -0.000000187 0.000001383 -0.000001125 28 6 0.000000051 -0.000000293 -0.000001564 29 6 -0.000000045 0.000002068 -0.000000528 30 6 -0.000000047 0.000001316 -0.000001089 31 6 -0.000000458 0.000002082 -0.000000642 32 1 0.000000354 -0.000001420 -0.000002004 33 1 0.000000135 -0.000001435 0.000001540 34 1 0.000000365 -0.000002564 0.000000938 35 1 -0.000000172 0.000002007 -0.000002377 36 1 -0.000000041 0.000001494 -0.000002784 37 1 0.000000133 0.000000689 -0.000004043 38 1 -0.000000365 0.000001546 0.000001815 39 1 -0.000000498 0.000002906 0.000000679 40 1 0.000000236 -0.000001614 -0.000000272 41 1 -0.000000594 0.000003480 0.000000687 42 1 0.000000315 -0.000003097 0.000003213 43 1 0.000000722 -0.000003739 -0.000001870 44 1 -0.000000513 0.000001026 0.000006024 45 1 0.000000463 -0.000002333 -0.000002122 46 1 -0.000000304 0.000001894 -0.000000554 47 1 0.000000228 -0.000000946 -0.000001736 48 1 -0.000000552 0.000003320 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006024 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000070 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 75 172 DE= -1.00D-11 DEPred=-9.46D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00221 0.00311 0.00412 0.00547 0.00627 Eigenvalues --- 0.00712 0.00959 0.01351 0.01521 0.01548 Eigenvalues --- 0.01645 0.01845 0.01960 0.02090 0.02111 Eigenvalues --- 0.02149 0.02154 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02531 0.02772 0.02815 0.03109 0.04132 Eigenvalues --- 0.04916 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05871 0.06953 0.07142 0.07370 Eigenvalues --- 0.07893 0.08509 0.08805 0.09289 0.12410 Eigenvalues --- 0.14712 0.15004 0.15478 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17298 Eigenvalues --- 0.17711 0.19700 0.20934 0.21298 0.22045 Eigenvalues --- 0.22520 0.22754 0.23319 0.23937 0.24132 Eigenvalues --- 0.24306 0.24619 0.24933 0.24987 0.25247 Eigenvalues --- 0.25331 0.25880 0.26000 0.27168 0.28037 Eigenvalues --- 0.28554 0.29232 0.29773 0.31175 0.31789 Eigenvalues --- 0.32719 0.33952 0.34200 0.34319 0.34574 Eigenvalues --- 0.34580 0.34686 0.34809 0.35238 0.35342 Eigenvalues --- 0.35474 0.35538 0.35566 0.35603 0.35663 Eigenvalues --- 0.35725 0.35778 0.36006 0.36112 0.36566 Eigenvalues --- 0.37061 0.40565 0.41355 0.42405 0.42673 Eigenvalues --- 0.43162 0.43569 0.44604 0.45952 0.46442 Eigenvalues --- 0.46849 0.47151 0.47371 0.47596 0.47691 Eigenvalues --- 0.48128 0.49892 0.50191 0.50572 0.52689 Eigenvalues --- 0.52928 0.53342 0.55080 0.56582 0.60937 Eigenvalues --- 0.64004 0.67514 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.01365067D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21195969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 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-0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12011 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12404 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.395846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554401 2.612615 2 9 0 -3.554111 -0.918778 1.742595 3 9 0 -6.940536 -0.985263 -1.485675 4 8 0 -0.784109 0.303334 -1.225308 5 7 0 -2.199480 2.004262 0.782277 6 7 0 1.568153 -1.038739 0.239114 7 7 0 -1.991291 2.741577 -0.328030 8 7 0 -3.824386 3.467259 0.764450 9 7 0 8.693702 0.786759 -1.728520 10 6 0 -1.506139 -0.181078 -0.119013 11 6 0 -0.868127 -1.540056 0.288627 12 6 0 -1.384169 0.833175 1.043676 13 6 0 -2.976522 -0.397991 -0.489641 14 6 0 -0.782416 -2.491855 -0.907164 15 6 0 0.497505 -1.352350 0.898674 16 6 0 -3.934371 -0.761376 0.455040 17 6 0 -3.421648 -0.240878 -1.802849 18 6 0 2.667402 -0.934169 1.067755 19 6 0 -5.270290 -0.964691 0.156670 20 6 0 -4.753931 -0.436066 -2.156037 21 6 0 -3.301397 2.439492 1.411890 22 6 0 2.413736 -1.176024 2.390428 23 6 0 -5.653373 -0.794663 -1.165189 24 6 0 3.972002 -0.574267 0.481006 25 6 0 -2.989413 3.607823 -0.293974 26 6 0 5.156435 -0.667198 1.223937 27 6 0 4.031458 -0.129914 -0.846073 28 6 0 6.373262 -0.316007 0.661487 29 6 0 5.243969 0.222273 -1.419668 30 6 0 6.418306 0.131017 -0.664605 31 6 0 7.678722 0.494258 -1.254026 32 1 0 -1.521190 -1.971811 1.054339 33 1 0 -0.339214 1.142129 1.125840 34 1 0 -1.713628 0.407227 1.991271 35 1 0 -0.121849 -2.072989 -1.666968 36 1 0 -1.771667 -2.649975 -1.342641 37 1 0 -0.383964 -3.456936 -0.587197 38 1 0 -1.023633 1.239250 -1.343971 39 1 0 -2.696353 0.033171 -2.559910 40 1 0 -5.980227 -1.242359 0.925467 41 1 0 -5.096620 -0.315099 -3.176449 42 1 0 -3.668979 1.986769 2.322315 43 1 0 3.092684 -1.145362 3.229621 44 1 0 -3.111399 4.364572 -1.055460 45 1 0 5.134127 -1.027919 2.246508 46 1 0 3.114020 -0.062641 -1.418730 47 1 0 7.287987 -0.391069 1.238499 48 1 0 5.287323 0.568393 -2.446229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533257 4.239683 6.295225 0.000000 5 N 4.974391 3.361755 6.046361 2.987780 0.000000 6 N 2.561299 5.339703 8.681909 3.078771 4.873391 7 N 5.886105 4.486434 6.302738 2.864860 1.348984 8 N 7.043133 4.501905 5.882041 4.817971 2.186550 9 N 9.345894 12.843926 15.736215 9.503465 11.244903 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350598 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144645 6.366077 2.813237 5.007729 15 C 1.744948 4.161223 7.819484 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281110 17 C 6.218362 3.612100 3.610718 2.754329 3.635550 18 C 2.535283 6.258024 9.941584 4.324637 5.692312 19 C 6.533483 2.337207 2.342529 4.862466 4.316937 20 C 7.371678 4.107543 2.352072 4.143966 4.595009 21 C 5.818006 3.383964 5.776519 4.225484 1.341662 22 C 1.715563 6.008415 10.127338 5.048590 5.829419 23 C 7.477919 3.588525 1.340086 4.991887 4.853450 24 C 3.981458 7.638892 11.095956 5.128575 6.695280 25 C 7.008510 4.995660 6.174785 4.080489 2.086557 26 C 4.699586 8.729599 12.400801 6.498522 7.838446 27 C 4.972456 8.053841 11.023855 4.849867 6.784602 28 C 6.074763 10.004242 13.502423 7.427755 8.882013 29 C 6.290040 9.418499 12.244373 6.031756 7.964232 30 C 6.756564 10.312409 13.430521 7.226262 8.936932 31 C 8.190395 11.711232 14.695760 8.465034 10.198310 32 H 2.790085 2.390677 6.065827 3.303992 4.042678 33 H 3.267964 3.868240 7.411023 2.535627 2.078918 34 H 3.213929 2.281997 6.430300 3.349802 2.061125 35 H 4.399209 4.973705 6.907279 2.506105 5.190311 36 H 4.819707 3.961417 5.432212 3.116259 5.134221 37 H 3.893099 4.681880 7.064352 3.834962 5.915762 38 H 5.159790 4.537322 6.322838 0.973340 2.547311 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950562 2.580396 2.608045 5.832207 4.985488 41 H 8.324263 5.190448 2.589954 4.773589 5.426266 42 H 5.674314 2.965042 5.834111 4.872582 2.128720 43 H 2.451872 6.814872 11.087162 6.080678 6.626962 44 H 7.964915 5.994906 6.593035 4.683885 3.127289 45 H 4.425596 8.703523 12.638374 6.989368 8.069690 46 H 4.903158 7.429059 10.097020 3.920047 6.111449 47 H 6.776310 10.866631 14.499140 8.468251 9.795805 48 H 7.116036 9.895902 12.363537 6.198645 8.278720 6 7 8 9 10 6 N 0.000000 7 N 5.223225 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614294 10.952250 13.042336 0.000000 10 C 3.211714 2.970012 4.411931 10.371306 0.000000 11 C 2.487817 4.469244 5.834302 10.045473 1.555651 12 C 3.587142 2.427380 3.601531 10.452307 1.547717 13 C 4.647119 3.294492 4.151117 11.795448 1.531810 14 C 2.991768 5.402368 6.896298 10.060853 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534197 16 C 5.513739 4.081597 4.241366 12.908636 2.561756 17 C 5.450166 3.621608 4.528080 12.159082 2.551089 18 C 1.380554 6.096125 7.849069 6.862729 4.403863 19 C 6.839341 4.972242 4.701300 14.199106 3.854723 20 C 6.787393 4.590338 4.962786 13.509882 3.842218 21 C 6.098034 2.198853 1.322498 12.509041 3.526188 22 C 2.315602 6.491677 7.944687 7.762489 4.759478 23 C 7.360847 5.159134 5.023214 14.444957 4.320940 24 C 2.460231 6.870970 8.786236 5.387843 5.524911 25 C 6.530400 1.322040 1.355434 12.104194 4.072650 26 C 3.739476 8.069593 9.897475 4.831486 6.813935 27 C 2.841032 6.692334 8.789069 4.832755 5.585357 28 C 4.877480 8.960676 10.877304 3.508941 7.919113 29 C 4.225320 7.738705 9.876000 3.509230 6.886099 30 C 5.070406 8.811902 10.866713 2.596025 7.949333 31 C 6.474458 9.970811 12.051327 1.157967 9.279332 32 H 3.328552 4.934365 5.913732 10.940660 2.140959 33 H 3.029937 2.720539 4.205147 9.479833 2.159224 34 H 3.991360 3.302339 3.914612 11.058635 2.200557 35 H 2.749350 5.335504 7.093301 9.268004 2.809226 36 H 4.031430 5.490583 6.787786 11.021978 2.768253 37 H 3.215778 6.408762 7.849072 10.085415 3.494241 38 H 3.796413 2.055598 4.153755 9.735463 1.936663 39 H 5.212440 3.579645 4.910885 11.445194 2.724058 40 H 7.582255 5.775345 5.182092 15.049424 4.715371 41 H 7.523890 5.205749 5.608520 13.909837 4.717778 42 H 6.396951 3.226252 2.154750 13.064654 3.916315 43 H 3.358378 7.322021 8.671748 7.725779 5.769954 44 H 7.264289 2.101882 2.150719 12.353711 4.910878 45 H 4.092178 8.462206 10.132033 5.635999 7.099716 46 H 2.467979 5.926000 8.085045 5.652460 4.800954 47 H 5.842495 9.918291 11.772691 3.488053 8.900763 48 H 4.860675 7.885919 10.086384 3.488009 7.220026 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061486 0.000000 15 C 1.507429 2.887602 3.860970 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845124 4.493060 17 C 3.547196 3.661640 1.395470 3.582554 4.888083 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441565 4.372761 2.449539 4.858496 5.828234 20 C 4.721721 4.817097 2.436700 4.643154 6.143974 21 C 4.797846 2.528162 3.431133 6.003454 5.391949 22 C 3.914168 4.502744 6.160764 4.777124 2.434822 23 C 5.056458 5.074942 2.789130 5.164616 6.511824 24 C 4.939292 5.566512 7.018206 5.311181 3.584967 25 C 5.598208 3.473440 4.010610 6.515590 6.179347 26 C 6.158898 6.712906 8.315876 6.568174 4.720260 27 C 5.223216 5.816159 7.022157 5.362451 4.126417 28 C 7.353574 7.851397 9.420737 7.641905 5.971163 29 C 6.586486 7.097427 8.296153 6.629214 5.512084 30 C 7.536129 8.018096 9.411336 7.667378 6.300802 31 C 8.920025 9.355763 10.719824 8.979312 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187526 2.640858 34 H 2.721356 1.089914 2.897965 4.203898 3.029685 35 H 2.159930 4.169751 3.512958 1.090458 2.735953 36 H 2.170102 4.239928 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749628 39 H 3.732508 3.917609 2.133168 3.573580 4.907362 40 H 5.160209 5.044359 3.426038 5.651285 6.478722 41 H 5.602448 5.736747 3.423539 5.338564 6.998339 42 H 4.941574 2.861129 3.751489 6.230558 5.525945 43 H 4.949067 5.360521 7.157286 5.826014 3.494440 44 H 6.457822 4.456507 4.797952 7.242703 7.037473 45 H 6.334243 6.884669 8.582887 6.862524 4.839439 46 H 4.577698 5.205731 6.170119 4.620065 3.725569 47 H 8.291238 8.760310 10.408970 8.610957 6.866599 48 H 7.057943 7.533814 8.547120 6.969618 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767388 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400261 4.187289 6.864880 4.128024 4.807160 22 C 6.649520 7.246362 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745527 1.475054 9.256219 9.116743 25 C 4.532534 4.156445 7.381297 5.129656 4.788929 26 C 9.123750 9.106408 2.508176 10.485426 10.473442 27 C 8.096053 7.515086 2.483991 9.392810 8.887789 28 C 10.319315 10.100439 3.778965 11.672530 11.478993 29 C 9.419343 8.686441 3.763420 10.697821 10.046575 30 C 10.451214 9.912547 4.266728 11.768532 11.285603 31 C 11.805145 11.138216 5.704770 13.107079 12.500000 32 H 2.765457 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471166 3.654330 5.449174 5.722861 34 H 2.942335 4.211023 4.673933 4.230576 5.211022 35 H 4.556157 3.776740 4.068850 5.573188 4.937093 36 H 3.387588 2.956006 5.334729 4.162749 3.802223 37 H 4.577957 4.587849 4.291160 5.535414 5.539271 38 H 3.963753 2.855139 4.915680 5.014317 4.169083 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333084 4.694738 7.089114 3.995665 5.206043 43 H 7.564737 8.281327 2.213399 8.911511 9.543468 44 H 5.406869 4.676004 8.122760 5.876318 5.191850 45 H 9.247597 9.498316 2.735504 10.612414 10.840036 46 H 7.326600 6.549372 2.672384 8.578592 7.911240 47 H 11.255765 11.134120 4.655526 12.617834 12.511302 48 H 9.758344 8.770122 4.633548 10.981286 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757403 8.824176 0.000000 24 C 7.927902 2.536967 9.767618 0.000000 25 C 2.091005 7.699690 5.218964 8.157927 0.000000 26 C 9.012312 3.023575 11.071409 1.401236 9.323877 27 C 8.091416 3.766472 9.712861 1.400757 7.972962 28 C 10.087364 4.405306 12.173981 2.421843 10.196520 29 C 9.271303 4.947958 10.947647 2.421763 8.973166 30 C 10.203603 5.203668 12.117462 2.791819 10.036469 31 C 11.465342 6.617550 13.394550 4.229876 11.154600 32 H 4.770385 4.231082 4.836002 5.697104 5.925027 33 H 3.246460 3.814675 6.102480 4.684913 3.888325 34 H 2.643255 4.438596 5.189352 5.964111 4.134464 35 H 6.320710 4.867874 5.699443 4.859997 6.509966 36 H 5.985833 5.798788 4.305962 6.373695 6.460855 37 H 6.875728 4.679309 5.931984 5.331536 7.535593 38 H 3.771413 5.620924 5.059965 5.619231 3.252218 39 H 4.683124 7.216717 3.372613 7.354121 4.242462 40 H 4.579166 8.521099 2.162894 9.984526 5.827201 41 H 5.644772 9.388117 2.141289 9.781822 5.304555 42 H 1.081180 6.856189 4.882301 8.266434 3.151920 43 H 7.552457 1.079887 9.794430 2.941809 8.485305 44 H 3.135258 8.549822 5.752510 8.770828 1.080467 45 H 9.158472 2.728219 11.316547 2.161790 9.692062 46 H 7.445177 4.029852 8.801552 2.146367 7.210359 47 H 10.962536 5.069657 13.168880 3.406335 11.133937 48 H 9.599594 5.890140 11.099451 3.406530 9.076050 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805986 6.151102 8.075791 7.530080 8.391201 33 H 5.786660 4.960777 6.884702 6.204650 7.063435 34 H 6.995780 6.430012 8.227344 7.750927 8.559107 35 H 6.180118 4.658258 7.120053 5.841352 6.973951 36 H 7.649662 6.346145 8.706539 7.581220 8.675789 37 H 6.462110 5.534622 7.555445 6.775191 7.690921 38 H 6.958587 5.260842 7.820150 6.350025 7.554613 39 H 8.744957 6.944586 9.631056 8.024003 9.310142 40 H 11.155498 10.227890 12.390985 11.559731 12.575297 41 H 11.162996 9.422672 12.094955 10.502515 11.794146 42 H 9.281051 8.591610 10.435888 9.826318 10.682641 43 H 2.917272 4.303918 4.247980 5.302296 5.277679 44 H 9.943411 8.441839 10.715154 9.332923 10.435086 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388731 3.331486 0.000000 34 H 9.937593 2.564117 1.782712 0.000000 35 H 8.222542 3.061683 4.264270 4.697653 0.000000 36 H 9.960116 2.503630 4.746090 4.523807 1.777639 37 H 9.003527 2.488679 4.907942 4.832004 1.774801 38 H 8.734649 4.038609 2.564728 3.506022 3.447966 39 H 10.467097 4.296947 4.513385 4.671072 3.444027 40 H 13.940335 4.520146 6.127557 4.696908 6.459974 41 H 12.944502 5.781692 6.577698 6.218659 5.487900 42 H 11.991169 4.678794 3.637624 2.535339 6.706575 43 H 6.619908 5.167466 4.629950 5.200450 5.930455 44 H 11.464967 6.865112 4.777784 5.186223 7.124151 45 H 4.587562 6.826818 5.993536 7.001181 6.635718 46 H 4.601496 5.589828 4.455461 5.929171 3.817587 47 H 2.673790 8.951774 7.780590 9.068242 8.134879 48 H 2.673132 8.066131 6.689303 8.290398 6.069867 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799588 0.000000 39 H 3.088050 4.628129 2.393977 0.000000 40 H 4.983741 6.205696 5.989704 4.955669 0.000000 41 H 4.457555 6.227719 4.728974 2.502537 4.297242 42 H 6.207342 6.992175 4.582390 5.347772 4.209551 43 H 6.843345 5.656727 6.599106 8.271672 9.361424 44 H 7.147112 8.296635 3.769567 4.603984 6.602417 45 H 7.950035 6.661782 7.479947 9.248999 11.194642 46 H 5.529017 4.944550 4.338282 5.922154 9.465323 47 H 9.687223 8.461178 8.854949 10.690881 13.299180 48 H 7.836144 7.198803 6.441521 8.002404 11.899783 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.430330 7.506900 0.000000 44 H 5.508087 4.168238 9.338733 0.000000 45 H 11.601067 9.305309 2.268875 10.390893 0.000000 46 H 8.400471 8.012777 4.772831 7.647746 4.294946 47 H 13.148232 11.264275 4.704688 11.663001 2.461864 48 H 10.447011 10.245300 6.322078 9.321145 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872863364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2793 2613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2335 1786. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000590 -0.000003137 -0.000001777 2 9 0.000000394 -0.000002435 -0.000000321 3 9 -0.000000245 0.000001269 0.000000198 4 8 -0.000000256 0.000001407 0.000000637 5 7 -0.000000186 -0.000001194 0.000002850 6 7 0.000000118 -0.000000226 -0.000001371 7 7 -0.000000401 0.000000301 0.000003908 8 7 -0.000000120 -0.000001185 0.000005156 9 7 -0.000000356 0.000002787 -0.000000589 10 6 0.000000023 0.000000071 0.000000151 11 6 0.000000188 -0.000000479 -0.000001575 12 6 0.000000244 -0.000001420 0.000001371 13 6 -0.000000081 0.000000294 0.000000427 14 6 -0.000000007 0.000001080 -0.000002732 15 6 0.000000194 -0.000001074 -0.000001875 16 6 0.000000321 -0.000000846 -0.000000162 17 6 -0.000000415 0.000001930 0.000000373 18 6 0.000000598 -0.000001078 -0.000001400 19 6 -0.000000093 -0.000000617 -0.000000224 20 6 -0.000000297 0.000002275 0.000000441 21 6 0.000000168 -0.000001935 0.000003810 22 6 0.000000490 -0.000002721 -0.000002014 23 6 -0.000000129 0.000000929 0.000000437 24 6 0.000000038 -0.000000331 -0.000001365 25 6 -0.000000161 0.000000021 0.000004942 26 6 0.000000083 -0.000001146 -0.000001744 27 6 -0.000000139 0.000001281 -0.000000639 28 6 0.000000235 -0.000000340 -0.000001538 29 6 -0.000000420 0.000002148 -0.000000675 30 6 -0.000000190 0.000001254 -0.000000813 31 6 -0.000000172 0.000002081 -0.000000839 32 1 0.000000333 -0.000001436 -0.000002021 33 1 0.000000108 -0.000001404 0.000001620 34 1 0.000000319 -0.000002619 0.000000929 35 1 -0.000000164 0.000002000 -0.000002420 36 1 -0.000000075 0.000001474 -0.000002801 37 1 0.000000163 0.000000646 -0.000004050 38 1 -0.000000338 0.000001543 0.000001828 39 1 -0.000000507 0.000002897 0.000000654 40 1 0.000000304 -0.000001608 -0.000000253 41 1 -0.000000584 0.000003469 0.000000711 42 1 0.000000260 -0.000003200 0.000003250 43 1 0.000000697 -0.000003733 -0.000001897 44 1 -0.000000562 0.000001039 0.000006061 45 1 0.000000518 -0.000002411 -0.000002134 46 1 -0.000000264 0.000001982 -0.000000559 47 1 0.000000273 -0.000001005 -0.000001767 48 1 -0.000000498 0.000003401 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000048 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 75 173 DE= 1.09D-11 DEPred=-5.40D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00184 0.00303 0.00412 0.00543 0.00625 Eigenvalues --- 0.00712 0.00960 0.01351 0.01521 0.01549 Eigenvalues --- 0.01645 0.01844 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02813 0.03100 0.04134 Eigenvalues --- 0.04918 0.05223 0.05346 0.05640 0.05717 Eigenvalues --- 0.05751 0.05869 0.06955 0.07139 0.07373 Eigenvalues --- 0.07896 0.08510 0.08817 0.09293 0.12410 Eigenvalues --- 0.14723 0.15039 0.15480 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16028 0.16060 0.16100 0.16358 0.17301 Eigenvalues --- 0.17729 0.19741 0.20936 0.21307 0.22045 Eigenvalues --- 0.22518 0.22753 0.23317 0.23934 0.24134 Eigenvalues --- 0.24307 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25331 0.25882 0.26000 0.27168 0.28041 Eigenvalues --- 0.28583 0.29238 0.29776 0.31177 0.31810 Eigenvalues --- 0.32726 0.33953 0.34201 0.34323 0.34574 Eigenvalues --- 0.34580 0.34686 0.34812 0.35254 0.35329 Eigenvalues --- 0.35474 0.35538 0.35573 0.35607 0.35663 Eigenvalues --- 0.35726 0.35780 0.36006 0.36112 0.36579 Eigenvalues --- 0.37064 0.40560 0.41437 0.42386 0.42683 Eigenvalues --- 0.43179 0.43584 0.44606 0.45953 0.46451 Eigenvalues --- 0.46849 0.47174 0.47371 0.47589 0.47693 Eigenvalues --- 0.48123 0.49888 0.50234 0.50633 0.52685 Eigenvalues --- 0.52930 0.53348 0.55080 0.56583 0.60957 Eigenvalues --- 0.64012 0.67614 1.30367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.36372217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60148 0.39852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000020 0.000004 NO Predicted change in Energy=-2.104271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554388 2.612620 2 9 0 -3.554112 -0.918776 1.742596 3 9 0 -6.940535 -0.985277 -1.485676 4 8 0 -0.784110 0.303331 -1.225309 5 7 0 -2.199484 2.004264 0.782270 6 7 0 1.568153 -1.038737 0.239116 7 7 0 -1.991296 2.741575 -0.328041 8 7 0 -3.824382 3.467270 0.764445 9 7 0 8.693704 0.786755 -1.728520 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540054 0.288632 12 6 0 -1.384172 0.833178 1.043672 13 6 0 -2.976522 -0.397994 -0.489641 14 6 0 -0.782416 -2.491858 -0.907156 15 6 0 0.497505 -1.352345 0.898678 16 6 0 -3.934371 -0.761378 0.455041 17 6 0 -3.421648 -0.240887 -1.802850 18 6 0 2.667403 -0.934165 1.067757 19 6 0 -5.270290 -0.964697 0.156670 20 6 0 -4.753930 -0.436079 -2.156038 21 6 0 -3.301395 2.439503 1.411886 22 6 0 2.413736 -1.176014 2.390431 23 6 0 -5.653372 -0.794673 -1.165190 24 6 0 3.972002 -0.574265 0.481007 25 6 0 -2.989413 3.607826 -0.293984 26 6 0 5.156440 -0.667234 1.223925 27 6 0 4.031454 -0.129876 -0.846059 28 6 0 6.373268 -0.316045 0.661475 29 6 0 5.243965 0.222311 -1.419655 30 6 0 6.418307 0.131017 -0.664604 31 6 0 7.678724 0.494255 -1.254025 32 1 0 -1.521189 -1.971806 1.054346 33 1 0 -0.339218 1.142133 1.125838 34 1 0 -1.713633 0.407233 1.991268 35 1 0 -0.121851 -2.072993 -1.666962 36 1 0 -1.771667 -2.649981 -1.342631 37 1 0 -0.383961 -3.456936 -0.587186 38 1 0 -1.023635 1.239246 -1.343975 39 1 0 -2.696353 0.033161 -2.559911 40 1 0 -5.980227 -1.242363 0.925468 41 1 0 -5.096618 -0.315116 -3.176451 42 1 0 -3.668976 1.986784 2.322314 43 1 0 3.092685 -1.145346 3.229624 44 1 0 -3.111399 4.364572 -1.055472 45 1 0 5.134136 -1.027988 2.246485 46 1 0 3.114012 -0.062574 -1.418708 47 1 0 7.287997 -0.391138 1.238477 48 1 0 5.287315 0.568459 -2.446207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974390 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078771 4.873394 7 N 5.886104 4.486435 6.302738 2.864859 1.348984 8 N 7.043132 4.501914 5.882060 4.817975 2.186549 9 N 9.345893 12.843928 15.736216 9.503467 11.244907 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569193 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953738 4.144643 6.366074 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324637 5.692315 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818005 3.383973 5.776532 4.225488 1.341662 22 C 1.715563 6.008417 10.127338 5.048590 5.829421 23 C 7.477919 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638893 11.095956 5.128576 6.695283 25 C 7.008509 4.995665 6.174795 4.080491 2.086557 26 C 4.699586 8.729605 12.400802 6.498529 7.838468 27 C 4.972454 8.053838 11.023854 4.849861 6.784585 28 C 6.074763 10.004248 13.502425 7.427762 8.882032 29 C 6.290038 9.418496 12.244373 6.031751 7.964217 30 C 6.756563 10.312410 13.430522 7.226264 8.936935 31 C 8.190394 11.711234 14.695761 8.465036 10.198314 32 H 2.790084 2.390677 6.065827 3.303992 4.042678 33 H 3.267962 3.868240 7.411024 2.535628 2.078918 34 H 3.213930 2.281995 6.430298 3.349802 2.061125 35 H 4.399211 4.973703 6.907274 2.506105 5.190310 36 H 4.819707 3.961414 5.432209 3.116262 5.134222 37 H 3.893099 4.681880 7.064350 3.834962 5.915762 38 H 5.159789 4.537323 6.322838 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950562 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965054 5.834127 4.872586 2.128720 43 H 2.451872 6.814873 11.087163 6.080677 6.626963 44 H 7.964914 5.994910 6.593045 4.683887 3.127289 45 H 4.425597 8.703532 12.638375 6.989377 8.069724 46 H 4.903156 7.429051 10.097018 3.920031 6.111412 47 H 6.776310 10.866640 14.499142 8.468261 9.795834 48 H 7.116035 9.895897 12.363537 6.198636 8.278693 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952255 13.042335 0.000000 10 C 3.211715 2.970011 4.411937 10.371308 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587144 2.427380 3.601532 10.452310 1.547717 13 C 4.647119 3.294492 4.151128 11.795450 1.531810 14 C 2.991768 5.402368 6.896304 10.060854 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081597 4.241379 12.908638 2.561756 17 C 5.450166 3.621608 4.528092 12.159084 2.551089 18 C 1.380554 6.096128 7.849070 6.862728 4.403864 19 C 6.839342 4.972243 4.701316 14.199108 3.854723 20 C 6.787393 4.590338 4.962803 13.509884 3.842218 21 C 6.098036 2.198852 1.322498 12.509042 3.526193 22 C 2.315602 6.491679 7.944686 7.762488 4.759478 23 C 7.360847 5.159135 5.023232 14.444959 4.320940 24 C 2.460231 6.870974 8.786237 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104195 4.072653 26 C 3.739473 8.069616 9.897495 4.831486 6.813941 27 C 2.841036 6.692315 8.789047 4.832755 5.585352 28 C 4.877479 8.960698 10.877322 3.508941 7.919119 29 C 4.225323 7.738689 9.875979 3.509230 6.886095 30 C 5.070406 8.811907 10.866712 2.596025 7.949335 31 C 6.474458 9.970816 12.051327 1.157967 9.279334 32 H 3.328552 4.934365 5.913738 10.940660 2.140959 33 H 3.029940 2.720540 4.205144 9.479838 2.159224 34 H 3.991364 3.302339 3.914612 11.058640 2.200557 35 H 2.749352 5.335503 7.093306 9.268007 2.809225 36 H 4.031431 5.490583 6.787796 11.021981 2.768254 37 H 3.215776 6.408761 7.849079 10.085413 3.494241 38 H 3.796414 2.055597 4.153758 9.735466 1.936663 39 H 5.212440 3.579644 4.910896 11.445196 2.724058 40 H 7.582255 5.775345 5.182108 15.049426 4.715371 41 H 7.523889 5.205749 5.608537 13.909839 4.717778 42 H 6.396954 3.226252 2.154750 13.064654 3.916320 43 H 3.358377 7.322021 8.671745 7.725776 5.769954 44 H 7.264291 2.101882 2.150719 12.353713 4.910880 45 H 4.092172 8.462243 10.132069 5.635999 7.099725 46 H 2.467986 5.925957 8.085003 5.652460 4.800943 47 H 5.842492 9.918323 11.772722 3.488053 8.900772 48 H 4.860679 7.885888 10.086348 3.488010 7.220019 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493060 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420333 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143974 21 C 4.797850 2.528162 3.431142 6.003460 5.391951 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566516 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158895 6.712923 8.315881 6.568163 4.720258 27 C 5.223219 5.816147 7.022154 5.362465 4.126419 28 C 7.353571 7.851412 9.420741 7.641896 5.971162 29 C 6.586489 7.097418 8.296151 6.629226 5.512085 30 C 7.536130 8.018099 9.411337 7.667379 6.300801 31 C 8.920026 9.355766 10.719825 8.979313 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640858 34 H 2.721356 1.089914 2.897963 4.203898 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917609 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426038 5.651282 6.478721 41 H 5.602447 5.736748 3.423540 5.338563 6.998338 42 H 4.941579 2.861129 3.751500 6.230565 5.525947 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334237 6.884696 8.582893 6.862503 4.839435 46 H 4.577705 5.205703 6.170112 4.620093 3.725573 47 H 8.291235 8.760332 10.408976 8.610942 6.866597 48 H 7.057949 7.533796 8.547116 6.969638 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400272 4.187299 6.864882 4.128037 4.807172 22 C 6.649521 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532541 4.156452 7.381299 5.129665 4.788938 26 C 9.123754 9.106411 2.508176 10.485429 10.473443 27 C 8.096050 7.515085 2.483991 9.392808 8.887788 28 C 10.319320 10.100442 3.778965 11.672533 11.478995 29 C 9.419341 8.686440 3.763419 10.697820 10.046574 30 C 10.451215 9.912549 4.266728 11.768533 11.285604 31 C 11.805147 11.138217 5.704769 13.107081 12.500001 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654333 5.449174 5.722862 34 H 2.942333 4.211022 4.673937 4.230574 5.211020 35 H 4.556154 3.776736 4.068852 5.573184 4.937088 36 H 3.387585 2.956006 5.334730 4.162745 3.802221 37 H 4.577956 4.587848 4.291157 5.535413 5.539270 38 H 3.963753 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333097 4.694748 7.089115 3.995680 5.206057 43 H 7.564738 8.281327 2.213398 8.911512 9.543468 44 H 5.406875 4.676011 8.122762 5.876327 5.191860 45 H 9.247603 9.498319 2.735503 10.612418 10.840038 46 H 7.326593 6.549367 2.672384 8.578588 7.911238 47 H 11.255771 11.134125 4.655525 12.617839 12.511305 48 H 9.758340 8.770119 4.633547 10.981283 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757416 8.824177 0.000000 24 C 7.927903 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218973 8.157929 0.000000 26 C 9.012331 3.023577 11.071411 1.401236 9.323899 27 C 8.091396 3.766469 9.712860 1.400757 7.972940 28 C 10.087382 4.405307 12.173983 2.421843 10.196541 29 C 9.271286 4.947955 10.947646 2.421763 8.973146 30 C 10.203603 5.203667 12.117463 2.791818 10.036471 31 C 11.465342 6.617549 13.394551 4.229876 11.154602 32 H 4.770390 4.231081 4.836002 5.697104 5.925029 33 H 3.246457 3.814676 6.102480 4.684917 3.888325 34 H 2.643254 4.438600 5.189350 5.964116 4.134463 35 H 6.320714 4.867876 5.699439 4.859999 6.509968 36 H 5.985840 5.798787 4.305959 6.373695 6.460860 37 H 6.875733 4.679308 5.931983 5.331533 7.535596 38 H 3.771416 5.620925 5.059966 5.619233 3.252220 39 H 4.683132 7.216717 3.372613 7.354122 4.242469 40 H 4.579179 8.521099 2.162894 9.984526 5.827209 41 H 5.644784 9.388117 2.141289 9.781822 5.304564 42 H 1.081180 6.856188 4.882317 8.266434 3.151920 43 H 7.552455 1.079887 9.794431 2.941807 8.485303 44 H 3.135258 8.549822 5.752520 8.770830 1.080467 45 H 9.158506 2.728224 11.316549 2.161789 9.692099 46 H 7.445139 4.029848 8.801549 2.146367 7.210314 47 H 10.962564 5.069659 13.168883 3.406335 11.133970 48 H 9.599564 5.890136 11.099449 3.406530 9.076014 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151105 8.075788 7.530083 8.391201 33 H 5.786682 4.960762 6.884721 6.204638 7.063439 34 H 6.995798 6.430003 8.227359 7.750920 8.559111 35 H 6.180108 4.658275 7.120046 5.841366 6.973954 36 H 7.649651 6.346159 8.706531 7.581233 8.675791 37 H 6.462089 5.534639 7.555428 6.775206 7.690919 38 H 6.958600 5.260831 7.820162 6.350016 7.554616 39 H 8.744960 6.944584 9.631059 8.024002 9.310144 40 H 11.155501 10.227888 12.390988 11.559730 12.575298 41 H 11.162997 9.422672 12.094956 10.502515 11.794147 42 H 9.281069 8.591592 10.435903 9.826302 10.682641 43 H 2.917276 4.303912 4.247982 5.302290 5.277676 44 H 9.943434 8.441816 10.715176 9.332902 10.435088 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388735 3.331484 0.000000 34 H 9.937598 2.564115 1.782712 0.000000 35 H 8.222545 3.061683 4.264272 4.697653 0.000000 36 H 9.960119 2.503629 4.746091 4.523805 1.777639 37 H 9.003525 2.488680 4.907942 4.832003 1.774801 38 H 8.734652 4.038609 2.564730 3.506022 3.447965 39 H 10.467099 4.296947 4.513386 4.671071 3.444024 40 H 13.940336 4.520145 6.127557 4.696906 6.459970 41 H 12.944503 5.781692 6.577699 6.218658 5.487896 42 H 11.991169 4.678800 3.637620 2.535338 6.706580 43 H 6.619905 5.167467 4.629949 5.200454 5.930458 44 H 11.464969 6.865114 4.777784 5.186223 7.124154 45 H 4.587562 6.826810 5.993569 7.001209 6.635699 46 H 4.601496 5.589835 4.455427 5.929149 3.817620 47 H 2.673790 8.951770 7.780618 9.068265 8.134867 48 H 2.673132 8.066136 6.689281 8.290383 6.069891 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088052 4.628129 2.393977 0.000000 40 H 4.983737 6.205695 5.989704 4.955669 0.000000 41 H 4.457555 6.227718 4.728974 2.502537 4.297242 42 H 6.207350 6.992182 4.582392 5.347781 4.209567 43 H 6.843345 5.656727 6.599105 8.271672 9.361425 44 H 7.147119 8.296638 3.769569 4.603990 6.602425 45 H 7.950015 6.661747 7.479967 9.249002 11.194646 46 H 5.529044 4.944587 4.338254 5.922149 9.465318 47 H 9.687208 8.461152 8.854967 10.690885 13.299185 48 H 7.836165 7.198829 6.441503 8.002401 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430329 7.506898 0.000000 44 H 5.508097 4.168238 9.338731 0.000000 45 H 11.601067 9.305341 2.268888 10.390932 0.000000 46 H 8.400470 8.012742 4.772822 7.647699 4.294946 47 H 13.148234 11.264301 4.704693 11.663036 2.461865 48 H 10.447011 10.245271 6.322071 9.321106 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868377426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000623 -0.000003156 -0.000001916 2 9 0.000000403 -0.000002423 -0.000000336 3 9 -0.000000213 0.000001267 0.000000229 4 8 -0.000000263 0.000001405 0.000000633 5 7 -0.000000020 -0.000001154 0.000002918 6 7 0.000000130 -0.000000188 -0.000001473 7 7 -0.000000309 0.000000274 0.000003873 8 7 -0.000000147 -0.000001224 0.000005096 9 7 -0.000000370 0.000002770 -0.000000595 10 6 -0.000000003 0.000000033 0.000000162 11 6 0.000000189 -0.000000453 -0.000001614 12 6 0.000000147 -0.000001407 0.000001394 13 6 -0.000000050 0.000000343 0.000000233 14 6 0.000000012 0.000001042 -0.000002777 15 6 0.000000215 -0.000001090 -0.000001652 16 6 0.000000149 -0.000000879 -0.000000055 17 6 -0.000000357 0.000001923 0.000000436 18 6 0.000000383 -0.000001105 -0.000001490 19 6 0.000000066 -0.000000615 -0.000000101 20 6 -0.000000377 0.000002252 0.000000495 21 6 0.000000078 -0.000001995 0.000003771 22 6 0.000000520 -0.000002764 -0.000001838 23 6 -0.000000143 0.000000968 0.000000243 24 6 0.000000109 -0.000000310 -0.000001350 25 6 -0.000000260 0.000000052 0.000005044 26 6 0.000000209 -0.000001145 -0.000001695 27 6 -0.000000165 0.000001304 -0.000000754 28 6 0.000000167 -0.000000323 -0.000001534 29 6 -0.000000255 0.000002119 -0.000000618 30 6 -0.000000075 0.000001306 -0.000000983 31 6 -0.000000379 0.000002053 -0.000000711 32 1 0.000000338 -0.000001432 -0.000002005 33 1 0.000000129 -0.000001423 0.000001582 34 1 0.000000335 -0.000002600 0.000000945 35 1 -0.000000165 0.000002006 -0.000002405 36 1 -0.000000062 0.000001484 -0.000002792 37 1 0.000000151 0.000000667 -0.000004043 38 1 -0.000000350 0.000001548 0.000001823 39 1 -0.000000497 0.000002901 0.000000665 40 1 0.000000276 -0.000001609 -0.000000264 41 1 -0.000000582 0.000003474 0.000000707 42 1 0.000000279 -0.000003161 0.000003251 43 1 0.000000695 -0.000003737 -0.000001891 44 1 -0.000000546 0.000001036 0.000006047 45 1 0.000000509 -0.000002369 -0.000002134 46 1 -0.000000271 0.000001944 -0.000000570 47 1 0.000000263 -0.000000974 -0.000001750 48 1 -0.000000516 0.000003364 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000014 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 75 174 DE= -2.73D-12 DEPred=-2.10D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.83741521D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 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2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 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3.13401 D84 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95582 -0.00000 0.00000 -0.00001 -0.00001 -2.95583 D90 0.18588 -0.00000 0.00000 -0.00001 -0.00001 0.18587 D91 0.19422 -0.00000 0.00000 -0.00001 -0.00001 0.19421 D92 -2.94726 -0.00000 0.00000 -0.00001 -0.00001 -2.94727 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000005 0.000004 NO Predicted change in Energy=-5.067530D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554389 2.612619 2 9 0 -3.554112 -0.918778 1.742595 3 9 0 -6.940535 -0.985275 -1.485677 4 8 0 -0.784110 0.303333 -1.225308 5 7 0 -2.199484 2.004264 0.782272 6 7 0 1.568154 -1.038737 0.239115 7 7 0 -1.991296 2.741575 -0.328038 8 7 0 -3.824384 3.467268 0.764447 9 7 0 8.693704 0.786754 -1.728520 10 6 0 -1.506140 -0.181077 -0.119013 11 6 0 -0.868127 -1.540054 0.288631 12 6 0 -1.384172 0.833178 1.043673 13 6 0 -2.976522 -0.397993 -0.489641 14 6 0 -0.782415 -2.491856 -0.907158 15 6 0 0.497506 -1.352346 0.898677 16 6 0 -3.934371 -0.761378 0.455040 17 6 0 -3.421648 -0.240884 -1.802849 18 6 0 2.667403 -0.934165 1.067757 19 6 0 -5.270290 -0.964697 0.156670 20 6 0 -4.753930 -0.436076 -2.156038 21 6 0 -3.301396 2.439501 1.411887 22 6 0 2.413736 -1.176015 2.390430 23 6 0 -5.653372 -0.794672 -1.165190 24 6 0 3.972003 -0.574266 0.481006 25 6 0 -2.989413 3.607826 -0.293981 26 6 0 5.156439 -0.667225 1.223928 27 6 0 4.031455 -0.129885 -0.846063 28 6 0 6.373267 -0.316036 0.661478 29 6 0 5.243967 0.222301 -1.419658 30 6 0 6.418307 0.131016 -0.664604 31 6 0 7.678724 0.494254 -1.254026 32 1 0 -1.521189 -1.971807 1.054344 33 1 0 -0.339218 1.142132 1.125840 34 1 0 -1.713633 0.407232 1.991269 35 1 0 -0.121851 -2.072990 -1.666964 36 1 0 -1.771667 -2.649979 -1.342633 37 1 0 -0.383960 -3.456935 -0.587190 38 1 0 -1.023635 1.239248 -1.343974 39 1 0 -2.696353 0.033164 -2.559911 40 1 0 -5.980227 -1.242364 0.925467 41 1 0 -5.096619 -0.315112 -3.176450 42 1 0 -3.668978 1.986780 2.322315 43 1 0 3.092685 -1.145348 3.229623 44 1 0 -3.111399 4.364573 -1.055468 45 1 0 5.134134 -1.027971 2.246491 46 1 0 3.114015 -0.062591 -1.418713 47 1 0 7.287995 -0.391122 1.238482 48 1 0 5.287318 0.568442 -2.446212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533255 4.239683 6.295226 0.000000 5 N 4.974390 3.361757 6.046362 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873394 7 N 5.886103 4.486435 6.302739 2.864859 1.348984 8 N 7.043132 4.501913 5.882057 4.817974 2.186549 9 N 9.345893 12.843928 15.736216 9.503467 11.244908 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569193 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144644 6.366075 2.813237 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258026 9.941584 4.324637 5.692315 19 C 6.533483 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595010 21 C 5.818005 3.383972 5.776530 4.225487 1.341662 22 C 1.715563 6.008416 10.127338 5.048590 5.829421 23 C 7.477919 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638893 11.095956 5.128577 6.695284 25 C 7.008508 4.995665 6.174794 4.080491 2.086557 26 C 4.699586 8.729604 12.400802 6.498528 7.838464 27 C 4.972454 8.053839 11.023854 4.849864 6.784591 28 C 6.074763 10.004247 13.502425 7.427761 8.882029 29 C 6.290039 9.418497 12.244373 6.031753 7.964223 30 C 6.756564 10.312411 13.430522 7.226264 8.936936 31 C 8.190395 11.711234 14.695761 8.465036 10.198315 32 H 2.790084 2.390677 6.065827 3.303992 4.042678 33 H 3.267962 3.868240 7.411023 2.535628 2.078918 34 H 3.213930 2.281995 6.430298 3.349802 2.061125 35 H 4.399211 4.973703 6.907275 2.506105 5.190310 36 H 4.819707 3.961414 5.432209 3.116262 5.134221 37 H 3.893099 4.681880 7.064351 3.834961 5.915762 38 H 5.159789 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950561 2.580395 2.608045 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674313 2.965053 5.834124 4.872585 2.128720 43 H 2.451872 6.814873 11.087163 6.080677 6.626963 44 H 7.964914 5.994910 6.593044 4.683886 3.127289 45 H 4.425597 8.703530 12.638375 6.989375 8.069717 46 H 4.903156 7.429054 10.097019 3.920036 6.111423 47 H 6.776310 10.866638 14.499142 8.468259 9.795828 48 H 7.116035 9.895899 12.363537 6.198639 8.278702 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614294 10.952255 13.042337 0.000000 10 C 3.211716 2.970011 4.411936 10.371308 0.000000 11 C 2.487817 4.469244 5.834306 10.045474 1.555652 12 C 3.587145 2.427380 3.601532 10.452311 1.547717 13 C 4.647119 3.294492 4.151126 11.795450 1.531810 14 C 2.991768 5.402368 6.896303 10.060853 2.546498 15 C 1.296017 4.945619 6.474984 8.868798 2.534197 16 C 5.513740 4.081597 4.241377 12.908638 2.561756 17 C 5.450166 3.621608 4.528090 12.159084 2.551089 18 C 1.380554 6.096128 7.849070 6.862728 4.403864 19 C 6.839342 4.972243 4.701314 14.199108 3.854723 20 C 6.787393 4.590338 4.962800 13.509884 3.842218 21 C 6.098037 2.198853 1.322498 12.509044 3.526192 22 C 2.315602 6.491678 7.944686 7.762488 4.759478 23 C 7.360847 5.159135 5.023229 14.444959 4.320940 24 C 2.460231 6.870974 8.786238 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104197 4.072653 26 C 3.739474 8.069611 9.897491 4.831486 6.813940 27 C 2.841035 6.692321 8.789053 4.832755 5.585354 28 C 4.877479 8.960694 10.877319 3.508941 7.919118 29 C 4.225322 7.738695 9.875986 3.509230 6.886097 30 C 5.070406 8.811907 10.866714 2.596025 7.949335 31 C 6.474458 9.970817 12.051329 1.157967 9.279334 32 H 3.328552 4.934365 5.913737 10.940660 2.140959 33 H 3.029940 2.720540 4.205145 9.479839 2.159224 34 H 3.991364 3.302339 3.914612 11.058641 2.200557 35 H 2.749352 5.335503 7.093305 9.268006 2.809225 36 H 4.031431 5.490583 6.787794 11.021980 2.768254 37 H 3.215775 6.408761 7.849078 10.085412 3.494241 38 H 3.796414 2.055597 4.153758 9.735467 1.936663 39 H 5.212441 3.579645 4.910894 11.445196 2.724058 40 H 7.582255 5.775346 5.182106 15.049426 4.715371 41 H 7.523890 5.205749 5.608534 13.909839 4.717778 42 H 6.396954 3.226252 2.154750 13.064656 3.916319 43 H 3.358377 7.322021 8.671745 7.725777 5.769954 44 H 7.264291 2.101882 2.150719 12.353714 4.910880 45 H 4.092174 8.462235 10.132061 5.635999 7.099723 46 H 2.467984 5.925969 8.085015 5.652460 4.800947 47 H 5.842493 9.918317 11.772716 3.488053 8.900770 48 H 4.860678 7.885898 10.086359 3.488010 7.220021 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493060 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670710 4.420333 5.879359 4.269419 2.216285 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143974 21 C 4.797850 2.528162 3.431140 6.003459 5.391951 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566516 7.018207 5.311181 3.584967 25 C 5.598210 3.473441 4.010615 6.515593 6.179348 26 C 6.158896 6.712920 8.315880 6.568165 4.720258 27 C 5.223218 5.816151 7.022156 5.362461 4.126418 28 C 7.353572 7.851410 9.420740 7.641898 5.971162 29 C 6.586488 7.097422 8.296152 6.629222 5.512085 30 C 7.536129 8.018100 9.411338 7.667378 6.300801 31 C 8.920025 9.355767 10.719826 8.979312 7.721007 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187526 2.640858 34 H 2.721356 1.089914 2.897963 4.203898 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917609 2.133169 3.573580 4.907362 40 H 5.160208 5.044359 3.426038 5.651282 6.478721 41 H 5.602447 5.736747 3.423540 5.338563 6.998339 42 H 4.941579 2.861129 3.751498 6.230564 5.525947 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037474 45 H 6.334238 6.884690 8.582892 6.862508 4.839436 46 H 4.577704 5.205712 6.170114 4.620085 3.725572 47 H 8.291235 8.760328 10.408975 8.610945 6.866598 48 H 7.057947 7.533802 8.547118 6.969632 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400270 4.187297 6.864882 4.128035 4.807170 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532540 4.156451 7.381299 5.129664 4.788937 26 C 9.123753 9.106411 2.508176 10.485428 10.473443 27 C 8.096051 7.515086 2.483991 9.392809 8.887789 28 C 10.319319 10.100441 3.778965 11.672533 11.478995 29 C 9.419342 8.686441 3.763419 10.697821 10.046575 30 C 10.451216 9.912549 4.266728 11.768534 11.285604 31 C 11.805147 11.138218 5.704769 13.107081 12.500001 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654333 5.449174 5.722862 34 H 2.942333 4.211022 4.673938 4.230574 5.211020 35 H 4.556154 3.776736 4.068852 5.573184 4.937089 36 H 3.387585 2.956006 5.334730 4.162746 3.802222 37 H 4.577956 4.587849 4.291157 5.535413 5.539270 38 H 3.963753 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333095 4.694746 7.089115 3.995678 5.206054 43 H 7.564738 8.281327 2.213398 8.911511 9.543468 44 H 5.406875 4.676010 8.122762 5.876326 5.191858 45 H 9.247602 9.498319 2.735503 10.612417 10.840037 46 H 7.326595 6.549369 2.672384 8.578589 7.911239 47 H 11.255770 11.134124 4.655525 12.617838 12.511305 48 H 9.758342 8.770120 4.633547 10.981284 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757414 8.824176 0.000000 24 C 7.927904 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218972 8.157929 0.000000 26 C 9.012328 3.023576 11.071411 1.401236 9.323895 27 C 8.091403 3.766469 9.712861 1.400757 7.972946 28 C 10.087379 4.405307 12.173983 2.421843 10.196537 29 C 9.271292 4.947956 10.947647 2.421763 8.973153 30 C 10.203605 5.203667 12.117463 2.791818 10.036472 31 C 11.465344 6.617549 13.394551 4.229876 11.154603 32 H 4.770389 4.231081 4.836002 5.697104 5.925029 33 H 3.246458 3.814676 6.102480 4.684918 3.888325 34 H 2.643255 4.438600 5.189350 5.964116 4.134463 35 H 6.320713 4.867876 5.699439 4.859999 6.509967 36 H 5.985838 5.798787 4.305959 6.373695 6.460859 37 H 6.875732 4.679308 5.931983 5.331532 7.535596 38 H 3.771415 5.620924 5.059966 5.619233 3.252219 39 H 4.683131 7.216717 3.372613 7.354122 4.242468 40 H 4.579177 8.521099 2.162894 9.984526 5.827208 41 H 5.644781 9.388117 2.141289 9.781822 5.304563 42 H 1.081180 6.856189 4.882314 8.266436 3.151920 43 H 7.552455 1.079887 9.794431 2.941807 8.485303 44 H 3.135258 8.549822 5.752519 8.770830 1.080467 45 H 9.158498 2.728223 11.316549 2.161789 9.692091 46 H 7.445150 4.029849 8.801550 2.146367 7.210327 47 H 10.962559 5.069659 13.168883 3.406335 11.133963 48 H 9.599573 5.890137 11.099450 3.406530 9.076025 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151104 8.075789 7.530082 8.391201 33 H 5.786678 4.960767 6.884718 6.204643 7.063440 34 H 6.995795 6.430006 8.227357 7.750923 8.559112 35 H 6.180111 4.658271 7.120048 5.841363 6.973954 36 H 7.649654 6.346155 8.706532 7.581230 8.675790 37 H 6.462093 5.534634 7.555431 6.775201 7.690918 38 H 6.958597 5.260835 7.820160 6.350019 7.554616 39 H 8.744960 6.944585 9.631059 8.024003 9.310144 40 H 11.155500 10.227889 12.390988 11.559731 12.575299 41 H 11.162997 9.422672 12.094956 10.502516 11.794147 42 H 9.281066 8.591598 10.435901 9.826308 10.682643 43 H 2.917275 4.303913 4.247982 5.302291 5.277677 44 H 9.943429 8.441823 10.715171 9.332909 10.435089 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388736 3.331484 0.000000 34 H 9.937599 2.564116 1.782712 0.000000 35 H 8.222544 3.061683 4.264272 4.697653 0.000000 36 H 9.960118 2.503629 4.746091 4.523805 1.777639 37 H 9.003524 2.488680 4.907942 4.832004 1.774801 38 H 8.734653 4.038609 2.564729 3.506022 3.447965 39 H 10.467099 4.296947 4.513386 4.671071 3.444024 40 H 13.940336 4.520145 6.127557 4.696906 6.459970 41 H 12.944503 5.781691 6.577699 6.218657 5.487896 42 H 11.991171 4.678799 3.637621 2.535338 6.706578 43 H 6.619906 5.167467 4.629949 5.200453 5.930458 44 H 11.464971 6.865114 4.777784 5.186223 7.124153 45 H 4.587562 6.826812 5.993562 7.001203 6.635704 46 H 4.601496 5.589833 4.455438 5.929156 3.817612 47 H 2.673790 8.951771 7.780613 9.068261 8.134870 48 H 2.673132 8.066135 6.689289 8.290388 6.069885 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088052 4.628129 2.393977 0.000000 40 H 4.983737 6.205695 5.989704 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207348 6.992181 4.582392 5.347779 4.209564 43 H 6.843345 5.656727 6.599105 8.271672 9.361425 44 H 7.147118 8.296637 3.769569 4.603989 6.602425 45 H 7.950020 6.661755 7.479962 9.249001 11.194645 46 H 5.529037 4.944576 4.338262 5.922151 9.465319 47 H 9.687212 8.461157 8.854963 10.690884 13.299184 48 H 7.836159 7.198821 6.441509 8.002403 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129705 0.000000 43 H 10.430329 7.506898 0.000000 44 H 5.508095 4.168238 9.338731 0.000000 45 H 11.601067 9.305334 2.268885 10.390923 0.000000 46 H 8.400471 8.012752 4.772824 7.647712 4.294946 47 H 13.148234 11.264296 4.704692 11.663028 2.461865 48 H 10.447012 10.245280 6.322073 9.321117 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868807203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3503. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000610 -0.000003154 -0.000001890 2 9 0.000000399 -0.000002421 -0.000000329 3 9 -0.000000217 0.000001266 0.000000225 4 8 -0.000000265 0.000001413 0.000000636 5 7 -0.000000040 -0.000001154 0.000002957 6 7 0.000000143 -0.000000213 -0.000001448 7 7 -0.000000323 0.000000223 0.000003858 8 7 -0.000000108 -0.000001222 0.000005106 9 7 -0.000000399 0.000002759 -0.000000580 10 6 0.000000005 0.000000017 0.000000175 11 6 0.000000166 -0.000000447 -0.000001601 12 6 0.000000150 -0.000001409 0.000001387 13 6 -0.000000072 0.000000338 0.000000244 14 6 0.000000010 0.000001037 -0.000002779 15 6 0.000000252 -0.000001075 -0.000001685 16 6 0.000000180 -0.000000872 -0.000000095 17 6 -0.000000346 0.000001924 0.000000454 18 6 0.000000326 -0.000001115 -0.000001516 19 6 0.000000063 -0.000000614 -0.000000095 20 6 -0.000000362 0.000002255 0.000000476 21 6 0.000000104 -0.000001988 0.000003739 22 6 0.000000535 -0.000002746 -0.000001847 23 6 -0.000000168 0.000000961 0.000000265 24 6 0.000000106 -0.000000314 -0.000001362 25 6 -0.000000304 0.000000094 0.000005063 26 6 0.000000216 -0.000001147 -0.000001723 27 6 -0.000000156 0.000001323 -0.000000748 28 6 0.000000164 -0.000000397 -0.000001432 29 6 -0.000000411 0.000002148 -0.000000658 30 6 -0.000000199 0.000001258 -0.000000891 31 6 -0.000000123 0.000002133 -0.000000833 32 1 0.000000350 -0.000001431 -0.000002012 33 1 0.000000122 -0.000001422 0.000001583 34 1 0.000000340 -0.000002592 0.000000930 35 1 -0.000000163 0.000002006 -0.000002403 36 1 -0.000000061 0.000001482 -0.000002793 37 1 0.000000152 0.000000661 -0.000004044 38 1 -0.000000350 0.000001545 0.000001819 39 1 -0.000000493 0.000002901 0.000000665 40 1 0.000000275 -0.000001609 -0.000000263 41 1 -0.000000586 0.000003471 0.000000699 42 1 0.000000288 -0.000003148 0.000003242 43 1 0.000000698 -0.000003734 -0.000001877 44 1 -0.000000545 0.000001032 0.000006048 45 1 0.000000519 -0.000002410 -0.000002137 46 1 -0.000000261 0.000001986 -0.000000552 47 1 0.000000280 -0.000001010 -0.000001775 48 1 -0.000000503 0.000003411 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000041 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 Trust test= 0.00D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.05930975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 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2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00001 -0.00001 3.12639 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 -0.00000 -0.00000 -0.81804 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02038 D11 1.05646 0.00000 0.00000 0.00001 0.00001 1.05647 D12 3.12622 0.00000 0.00000 0.00001 0.00001 3.12623 D13 1.96552 0.00000 0.00000 0.00002 0.00002 1.96554 D14 -2.24082 0.00000 0.00000 0.00002 0.00002 -2.24080 D15 -0.17106 0.00000 0.00000 0.00002 0.00002 -0.17104 D16 -0.02011 -0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 -0.00001 -0.00001 -3.01894 D19 0.12949 -0.00000 0.00000 -0.00001 -0.00001 0.12947 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 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1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25989 D48 -3.04127 -0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10201 0.00000 0.00000 0.00000 0.00000 0.10202 D50 1.18382 0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 0.00000 0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 -0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 D54 1.10697 0.00000 0.00000 -0.00000 -0.00000 1.10697 D55 -0.99398 0.00000 0.00000 -0.00000 -0.00000 -0.99399 D56 -3.08675 0.00000 0.00000 -0.00000 -0.00000 -3.08676 D57 -1.06129 -0.00000 0.00000 -0.00000 -0.00000 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 0.00000 -0.00000 -0.00000 1.02817 D60 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D61 1.05449 0.00000 0.00000 -0.00000 -0.00000 1.05449 D62 -1.03828 0.00000 0.00000 -0.00000 -0.00000 -1.03828 D63 1.86203 0.00000 0.00000 0.00000 0.00000 1.86203 D64 -1.28190 0.00000 0.00000 0.00000 0.00000 -1.28189 D65 -2.25748 0.00000 0.00000 0.00000 0.00000 -2.25748 D66 0.88178 0.00000 0.00000 0.00000 0.00000 0.88178 D67 -0.17288 0.00000 0.00000 0.00000 0.00000 -0.17287 D68 2.96638 0.00000 0.00000 0.00000 0.00000 2.96639 D69 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 0.00000 0.00000 0.00001 0.00001 -3.12636 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95583 0.00000 0.00000 0.00007 0.00007 -2.95576 D90 0.18587 0.00000 0.00000 0.00007 0.00007 0.18595 D91 0.19421 0.00000 0.00000 0.00008 0.00008 0.19429 D92 -2.94727 0.00000 0.00000 0.00008 0.00008 -2.94720 D93 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02160 0.00000 0.00000 0.00001 0.00001 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00001 -0.00001 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.108276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554374 2.612627 2 9 0 -3.554113 -0.918766 1.742600 3 9 0 -6.940535 -0.985297 -1.485672 4 8 0 -0.784111 0.303322 -1.225314 5 7 0 -2.199485 2.004269 0.782253 6 7 0 1.568153 -1.038735 0.239120 7 7 0 -1.991299 2.741570 -0.328064 8 7 0 -3.824372 3.467287 0.764430 9 7 0 8.693704 0.786760 -1.728516 10 6 0 -1.506141 -0.181079 -0.119014 11 6 0 -0.868127 -1.540053 0.288640 12 6 0 -1.384174 0.833184 1.043664 13 6 0 -2.976523 -0.398000 -0.489641 14 6 0 -0.782417 -2.491865 -0.907141 15 6 0 0.497505 -1.352339 0.898684 16 6 0 -3.934371 -0.761378 0.455044 17 6 0 -3.421649 -0.240904 -1.802851 18 6 0 2.667403 -0.934160 1.067760 19 6 0 -5.270291 -0.964701 0.156674 20 6 0 -4.753931 -0.436100 -2.156037 21 6 0 -3.301388 2.439521 1.411875 22 6 0 2.413737 -1.176002 2.390435 23 6 0 -5.653372 -0.794689 -1.165187 24 6 0 3.972002 -0.574263 0.481009 25 6 0 -2.989409 3.607829 -0.294006 26 6 0 5.156448 -0.667302 1.223904 27 6 0 4.031444 -0.129803 -0.846034 28 6 0 6.373277 -0.316111 0.661455 29 6 0 5.243955 0.222385 -1.419628 30 6 0 6.418306 0.131021 -0.664600 31 6 0 7.678723 0.494259 -1.254022 32 1 0 -1.521189 -1.971800 1.054357 33 1 0 -0.339220 1.142139 1.125830 34 1 0 -1.713637 0.407245 1.991262 35 1 0 -0.121855 -2.073004 -1.666952 36 1 0 -1.771669 -2.649994 -1.342613 37 1 0 -0.383959 -3.456940 -0.587165 38 1 0 -1.023637 1.239236 -1.343987 39 1 0 -2.696354 0.033139 -2.559914 40 1 0 -5.980226 -1.242363 0.925475 41 1 0 -5.096619 -0.315146 -3.176451 42 1 0 -3.668966 1.986811 2.322308 43 1 0 3.092687 -1.145326 3.229627 44 1 0 -3.111395 4.364571 -1.055499 45 1 0 5.134150 -1.028115 2.246444 46 1 0 3.113995 -0.062448 -1.418665 47 1 0 7.288013 -0.391260 1.238438 48 1 0 5.287298 0.568589 -2.446162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533257 4.239684 6.295226 0.000000 5 N 4.974393 3.361758 6.046366 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078771 4.873393 7 N 5.886107 4.486435 6.302739 2.864858 1.348984 8 N 7.043134 4.501925 5.882086 4.817981 2.186549 9 N 9.345891 12.843927 15.736218 9.503468 11.244904 10 C 3.802845 2.864259 5.661021 1.407079 2.463485 11 C 2.834861 3.116812 6.350596 2.386869 3.818165 12 C 3.569196 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953737 4.144643 6.366071 2.813238 5.007729 15 C 1.744949 4.161224 7.819483 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258027 9.941584 4.324639 5.692318 19 C 6.533483 2.337207 2.342529 4.862466 4.316941 20 C 7.371677 4.107542 2.352072 4.143967 4.595013 21 C 5.818007 3.383983 5.776551 4.225493 1.341662 22 C 1.715563 6.008418 10.127338 5.048592 5.829425 23 C 7.477919 3.588525 1.340086 4.991888 4.853454 24 C 3.981456 7.638894 11.095956 5.128578 6.695284 25 C 7.008511 4.995670 6.174809 4.080495 2.086557 26 C 4.699586 8.729613 12.400803 6.498541 7.838501 27 C 4.972452 8.053829 11.023853 4.849848 6.784546 28 C 6.074763 10.004255 13.502427 7.427772 8.882061 29 C 6.290036 9.418488 12.244372 6.031741 7.964182 30 C 6.756562 10.312410 13.430523 7.226265 8.936933 31 C 8.190393 11.711233 14.695763 8.465037 10.198311 32 H 2.790084 2.390677 6.065826 3.303992 4.042678 33 H 3.267963 3.868239 7.411025 2.535630 2.078918 34 H 3.213935 2.281992 6.430296 3.349802 2.061125 35 H 4.399212 4.973702 6.907269 2.506104 5.190309 36 H 4.819706 3.961413 5.432205 3.116265 5.134223 37 H 3.893096 4.681881 7.064349 3.834961 5.915762 38 H 5.159791 4.537323 6.322840 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347516 3.911817 40 H 6.950561 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674314 2.965068 5.834149 4.872591 2.128720 43 H 2.451873 6.814875 11.087164 6.080678 6.626966 44 H 7.964916 5.994915 6.593060 4.683890 3.127289 45 H 4.425598 8.703547 12.638376 6.989395 8.069784 46 H 4.903152 7.429033 10.097015 3.920001 6.111336 47 H 6.776311 10.866652 14.499146 8.468277 9.795881 48 H 7.116031 9.895883 12.363535 6.198617 8.278634 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952252 13.042324 0.000000 10 C 3.211715 2.970010 4.411944 10.371308 0.000000 11 C 2.487817 4.469243 5.834314 10.045476 1.555652 12 C 3.587145 2.427380 3.601533 10.452309 1.547716 13 C 4.647119 3.294491 4.151143 11.795451 1.531810 14 C 2.991769 5.402367 6.896313 10.060859 2.546498 15 C 1.296017 4.945619 6.474986 8.868799 2.534197 16 C 5.513740 4.081596 4.241395 12.908638 2.561756 17 C 5.450165 3.621608 4.528112 12.159086 2.551089 18 C 1.380554 6.096131 7.849069 6.862727 4.403865 19 C 6.839341 4.972243 4.701337 14.199109 3.854723 20 C 6.787392 4.590339 4.962826 13.509887 3.842218 21 C 6.098036 2.198852 1.322498 12.509033 3.526199 22 C 2.315602 6.491683 7.944686 7.762485 4.759480 23 C 7.360847 5.159135 5.023256 14.444961 4.320940 24 C 2.460231 6.870976 8.786234 5.387842 5.524914 25 C 6.530402 1.322039 1.355434 12.104188 4.072657 26 C 3.739468 8.069653 9.897529 4.831486 6.813952 27 C 2.841042 6.692272 8.788999 4.832756 5.585341 28 C 4.877475 8.960731 10.877350 3.508941 7.919128 29 C 4.225327 7.738650 9.875933 3.509230 6.886086 30 C 5.070406 8.811906 10.866704 2.596025 7.949335 31 C 6.474458 9.970814 12.051317 1.157967 9.279335 32 H 3.328552 4.934364 5.913745 10.940661 2.140959 33 H 3.029940 2.720543 4.205141 9.479836 2.159224 34 H 3.991366 3.302339 3.914611 11.058640 2.200556 35 H 2.749355 5.335501 7.093313 9.268015 2.809224 36 H 4.031432 5.490583 6.787809 11.021988 2.768255 37 H 3.215775 6.408760 7.849088 10.085417 3.494241 38 H 3.796414 2.055596 4.153763 9.735467 1.936663 39 H 5.212440 3.579645 4.910913 11.445199 2.724058 40 H 7.582254 5.775345 5.182128 15.049426 4.715371 41 H 7.523888 5.205750 5.608561 13.909842 4.717778 42 H 6.396954 3.226252 2.154750 13.064643 3.916327 43 H 3.358377 7.322024 8.671742 7.725770 5.769956 44 H 7.264291 2.101882 2.150719 12.353706 4.910884 45 H 4.092163 8.462307 10.132133 5.636000 7.099741 46 H 2.467998 5.925872 8.084916 5.652460 4.800919 47 H 5.842487 9.918376 11.772772 3.488052 8.900786 48 H 4.860686 7.885821 10.086272 3.488010 7.220002 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901756 3.061483 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845120 4.493059 17 C 3.547195 3.661641 1.395470 3.582550 4.888082 18 C 3.670709 4.420335 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858492 5.828234 20 C 4.721719 4.817098 2.436700 4.643149 6.143972 21 C 4.797856 2.528163 3.431154 6.003467 5.391953 22 C 3.914168 4.502749 6.160765 4.777123 2.434823 23 C 5.056456 5.074942 2.789130 5.164610 6.511822 24 C 4.939292 5.566517 7.018207 5.311182 3.584966 25 C 5.598214 3.473441 4.010624 6.515598 6.179349 26 C 6.158890 6.712949 8.315887 6.568143 4.720254 27 C 5.223226 5.816118 7.022147 5.362492 4.126422 28 C 7.353568 7.851434 9.420748 7.641881 5.971159 29 C 6.586495 7.097393 8.296145 6.629250 5.512088 30 C 7.536130 8.018098 9.411338 7.667383 6.300801 31 C 8.920027 9.355765 10.719826 8.979318 7.721007 32 H 1.095088 2.808349 2.641737 2.159566 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640857 34 H 2.721355 1.089914 2.897961 4.203897 3.029688 35 H 2.159931 4.169751 3.512953 1.090458 2.735956 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573578 4.907361 40 H 5.160207 5.044359 3.426037 5.651279 6.478720 41 H 5.602446 5.736748 3.423540 5.338559 6.998337 42 H 4.941586 2.861129 3.751514 6.230573 5.525949 43 H 4.949067 5.360525 7.157287 5.826015 3.494441 44 H 6.457828 4.456508 4.797964 7.242711 7.037475 45 H 6.334225 6.884742 8.582903 6.862465 4.839427 46 H 4.577718 5.205646 6.170097 4.620146 3.725579 47 H 8.291228 8.760367 10.408986 8.610917 6.866593 48 H 7.057958 7.533754 8.547106 6.969677 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767390 0.000000 19 C 1.383852 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400286 4.187314 6.864882 4.128055 4.807190 22 C 6.649521 7.246363 1.368321 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532549 4.156463 7.381300 5.129675 4.788952 26 C 9.123760 9.106416 2.508175 10.485433 10.473446 27 C 8.096042 7.515081 2.483990 9.392803 8.887786 28 C 10.319325 10.100447 3.778964 11.672538 11.478999 29 C 9.419334 8.686437 3.763419 10.697816 10.046573 30 C 10.451215 9.912550 4.266727 11.768534 11.285605 31 C 11.805147 11.138220 5.704769 13.107082 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471169 3.654336 5.449174 5.722864 34 H 2.942330 4.211020 4.673942 4.230571 5.211018 35 H 4.556151 3.776732 4.068854 5.573181 4.937083 36 H 3.387583 2.956005 5.334730 4.162743 3.802219 37 H 4.577956 4.587847 4.291154 5.535412 5.539268 38 H 3.963753 2.855141 4.915684 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333115 4.694764 7.089114 3.995702 5.206076 43 H 7.564739 8.281327 2.213397 8.911513 9.543469 44 H 5.406882 4.676022 8.122763 5.876337 5.191874 45 H 9.247613 9.498325 2.735501 10.612424 10.840040 46 H 7.326579 6.549358 2.672384 8.578578 7.911232 47 H 11.255781 11.134132 4.655525 12.617846 12.511310 48 H 9.758330 8.770114 4.633547 10.981276 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757435 8.824177 0.000000 24 C 7.927901 2.536965 9.767619 0.000000 25 C 2.091006 7.699692 5.218986 8.157928 0.000000 26 C 9.012362 3.023580 11.071414 1.401236 9.323936 27 C 8.091354 3.766463 9.712857 1.400757 7.972892 28 C 10.087407 4.405308 12.173986 2.421843 10.196573 29 C 9.271245 4.947950 10.947645 2.421763 8.973101 30 C 10.203596 5.203665 12.117464 2.791818 10.036465 31 C 11.465334 6.617546 13.394553 4.229876 11.154595 32 H 4.770396 4.231081 4.836000 5.697104 5.925033 33 H 3.246454 3.814679 6.102481 4.684919 3.888324 34 H 2.643254 4.438606 5.189347 5.964119 4.134463 35 H 6.320719 4.867878 5.699434 4.860003 6.509970 36 H 5.985850 5.798786 4.305956 6.373697 6.460868 37 H 6.875740 4.679304 5.931982 5.331531 7.535600 38 H 3.771419 5.620928 5.059967 5.619235 3.252222 39 H 4.683145 7.216718 3.372613 7.354123 4.242479 40 H 4.579195 8.521099 2.162894 9.984526 5.827219 41 H 5.644801 9.388117 2.141289 9.781822 5.304579 42 H 1.081180 6.856187 4.882338 8.266431 3.151920 43 H 7.552453 1.079888 9.794431 2.941804 8.485303 44 H 3.135258 8.549824 5.752533 8.770829 1.080467 45 H 9.158565 2.728232 11.316552 2.161789 9.692166 46 H 7.445062 4.029840 8.801543 2.146367 7.210224 47 H 10.962610 5.069663 13.168888 3.406335 11.134024 48 H 9.599498 5.890130 11.099446 3.406529 9.075938 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151112 8.075783 7.530088 8.391201 33 H 5.786714 4.960725 6.884748 6.204607 7.063438 34 H 6.995824 6.429978 8.227381 7.750899 8.559112 35 H 6.180092 4.658307 7.120034 5.841395 6.973961 36 H 7.649633 6.346186 8.706517 7.581258 8.675796 37 H 6.462056 5.534676 7.555402 6.775238 7.690921 38 H 6.958621 5.260805 7.820181 6.349994 7.554616 39 H 8.744965 6.944581 9.631064 8.024000 9.310146 40 H 11.155504 10.227882 12.390992 11.559725 12.575298 41 H 11.162998 9.422671 12.094959 10.502516 11.794149 42 H 9.281096 8.591552 10.435925 9.826263 10.682632 43 H 2.917283 4.303901 4.247985 5.302279 5.277671 44 H 9.943473 8.441766 10.715210 9.332854 10.435083 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388734 3.331483 0.000000 34 H 9.937598 2.564114 1.782712 0.000000 35 H 8.222552 3.061683 4.264274 4.697652 0.000000 36 H 9.960125 2.503628 4.746093 4.523803 1.777639 37 H 9.003528 2.488680 4.907941 4.832003 1.774800 38 H 8.734653 4.038609 2.564732 3.506023 3.447964 39 H 10.467101 4.296946 4.513389 4.671070 3.444019 40 H 13.940336 4.520144 6.127556 4.696902 6.459966 41 H 12.944506 5.781690 6.577701 6.218656 5.487890 42 H 11.991159 4.678808 3.637615 2.535337 6.706586 43 H 6.619900 5.167467 4.629951 5.200459 5.930460 44 H 11.464963 6.865117 4.777784 5.186223 7.124156 45 H 4.587563 6.826797 5.993626 7.001254 6.635665 46 H 4.601497 5.589848 4.455354 5.929101 3.817683 47 H 2.673790 8.951762 7.780660 9.068299 8.134844 48 H 2.673132 8.066146 6.689230 8.290347 6.069936 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799587 0.000000 39 H 3.088052 4.628127 2.393979 0.000000 40 H 4.983733 6.205694 5.989705 4.955669 0.000000 41 H 4.457552 6.227715 4.728976 2.502537 4.297242 42 H 6.207362 6.992191 4.582396 5.347795 4.209588 43 H 6.843344 5.656724 6.599106 8.271672 9.361425 44 H 7.147126 8.296642 3.769572 4.604001 6.602435 45 H 7.949978 6.661686 7.480001 9.249007 11.194651 46 H 5.529095 4.944659 4.338198 5.922140 9.465308 47 H 9.687184 8.461109 8.854996 10.690892 13.299191 48 H 7.836206 7.198883 6.441465 8.002397 11.899773 41 42 43 44 45 41 H 0.000000 42 H 6.129727 0.000000 43 H 10.430329 7.506894 0.000000 44 H 5.508112 4.168238 9.338731 0.000000 45 H 11.601067 9.305396 2.268912 10.391001 0.000000 46 H 8.400468 8.012672 4.772808 7.647605 4.294946 47 H 13.148237 11.264341 4.704701 11.663094 2.461866 48 H 10.447012 10.245211 6.322057 9.321023 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617845 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9863579330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000581 -0.000003186 -0.000002089 2 9 0.000000410 -0.000002421 -0.000000322 3 9 -0.000000153 0.000001263 0.000000274 4 8 -0.000000265 0.000001438 0.000000617 5 7 0.000000223 -0.000001086 0.000003078 6 7 0.000000370 -0.000000112 -0.000001488 7 7 -0.000000189 0.000000146 0.000003772 8 7 -0.000000144 -0.000001264 0.000004976 9 7 -0.000000398 0.000002728 -0.000000602 10 6 -0.000000027 -0.000000046 0.000000219 11 6 0.000000117 -0.000000389 -0.000001657 12 6 0.000000011 -0.000001385 0.000001424 13 6 -0.000000012 0.000000414 -0.000000042 14 6 0.000000027 0.000000961 -0.000002837 15 6 0.000000183 -0.000001160 -0.000001318 16 6 -0.000000085 -0.000000925 0.000000035 17 6 -0.000000253 0.000001918 0.000000531 18 6 0.000000074 -0.000001154 -0.000001672 19 6 0.000000279 -0.000000613 0.000000081 20 6 -0.000000500 0.000002221 0.000000537 21 6 -0.000000001 -0.000002096 0.000003654 22 6 0.000000642 -0.000002765 -0.000001749 23 6 -0.000000203 0.000001017 0.000000004 24 6 0.000000141 -0.000000292 -0.000001352 25 6 -0.000000479 0.000000181 0.000005274 26 6 0.000000344 -0.000001104 -0.000001706 27 6 -0.000000171 0.000001318 -0.000000853 28 6 0.000000060 -0.000000421 -0.000001280 29 6 -0.000000370 0.000002085 -0.000000621 30 6 -0.000000187 0.000001276 -0.000001053 31 6 -0.000000185 0.000002184 -0.000000754 32 1 0.000000367 -0.000001416 -0.000002000 33 1 0.000000135 -0.000001449 0.000001522 34 1 0.000000378 -0.000002562 0.000000950 35 1 -0.000000153 0.000002025 -0.000002394 36 1 -0.000000044 0.000001495 -0.000002784 37 1 0.000000137 0.000000678 -0.000004036 38 1 -0.000000381 0.000001534 0.000001829 39 1 -0.000000475 0.000002913 0.000000677 40 1 0.000000237 -0.000001611 -0.000000281 41 1 -0.000000583 0.000003479 0.000000689 42 1 0.000000306 -0.000003087 0.000003261 43 1 0.000000693 -0.000003742 -0.000001876 44 1 -0.000000516 0.000001021 0.000006034 45 1 0.000000510 -0.000002358 -0.000002120 46 1 -0.000000236 0.000001940 -0.000000557 47 1 0.000000288 -0.000000966 -0.000001757 48 1 -0.000000506 0.000003374 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006034 RMS 0.000001655 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 0.000000038 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -9.73D-11 DEPred=-3.11D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.92520396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 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D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.452265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554393 2.612621 2 9 0 -3.554109 -0.918767 1.742601 3 9 0 -6.940538 -0.985279 -1.485665 4 8 0 -0.784111 0.303323 -1.225316 5 7 0 -2.199478 2.004266 0.782259 6 7 0 1.568152 -1.038737 0.239117 7 7 0 -1.991292 2.741571 -0.328056 8 7 0 -3.824373 3.467276 0.764432 9 7 0 8.693701 0.786770 -1.728512 10 6 0 -1.506140 -0.181081 -0.119016 11 6 0 -0.868128 -1.540056 0.288633 12 6 0 -1.384168 0.833180 1.043665 13 6 0 -2.976523 -0.397996 -0.489640 14 6 0 -0.782418 -2.491864 -0.907152 15 6 0 0.497504 -1.352347 0.898679 16 6 0 -3.934370 -0.761374 0.455045 17 6 0 -3.421651 -0.240895 -1.802849 18 6 0 2.667402 -0.934167 1.067758 19 6 0 -5.270291 -0.964693 0.156678 20 6 0 -4.753934 -0.436087 -2.156033 21 6 0 -3.301386 2.439510 1.411876 22 6 0 2.413736 -1.176019 2.390431 23 6 0 -5.653375 -0.794676 -1.165182 24 6 0 3.972001 -0.574265 0.481009 25 6 0 -2.989406 3.607825 -0.294000 26 6 0 5.156442 -0.667264 1.223918 27 6 0 4.031448 -0.129842 -0.846046 28 6 0 6.373270 -0.316070 0.661469 29 6 0 5.243958 0.222349 -1.419640 30 6 0 6.418304 0.131025 -0.664598 31 6 0 7.678721 0.494267 -1.254019 32 1 0 -1.521191 -1.971806 1.054348 33 1 0 -0.339213 1.142133 1.125828 34 1 0 -1.713627 0.407239 1.991263 35 1 0 -0.121852 -2.073002 -1.666959 36 1 0 -1.771670 -2.649987 -1.342627 37 1 0 -0.383965 -3.456942 -0.587179 38 1 0 -1.023635 1.239238 -1.343985 39 1 0 -2.696357 0.033147 -2.559913 40 1 0 -5.980226 -1.242354 0.925479 41 1 0 -5.096624 -0.315129 -3.176446 42 1 0 -3.668966 1.986796 2.322308 43 1 0 3.092685 -1.145350 3.229624 44 1 0 -3.111393 4.364568 -1.055491 45 1 0 5.134140 -1.028045 2.246468 46 1 0 3.114003 -0.062517 -1.418687 47 1 0 7.288001 -0.391186 1.238463 48 1 0 5.287306 0.568523 -2.446183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533261 4.239683 6.295226 0.000000 5 N 4.974396 3.361756 6.046364 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873388 7 N 5.886111 4.486434 6.302739 2.864859 1.348984 8 N 7.043137 4.501913 5.882063 4.817975 2.186549 9 N 9.345892 12.843922 15.736219 9.503466 11.244893 10 C 3.802847 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569198 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953736 4.144646 6.366076 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258022 9.941584 4.324640 5.692312 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818010 3.383973 5.776535 4.225488 1.341662 22 C 1.715563 6.008414 10.127337 5.048594 5.829423 23 C 7.477917 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638889 11.095956 5.128577 6.695276 25 C 7.008515 4.995664 6.174797 4.080491 2.086557 26 C 4.699586 8.729603 12.400802 6.498535 7.838475 27 C 4.972453 8.053829 11.023854 4.849854 6.784558 28 C 6.074763 10.004246 13.502426 7.427766 8.882035 29 C 6.290037 9.418487 12.244374 6.031745 7.964191 30 C 6.756563 10.312405 13.430523 7.226263 8.936923 31 C 8.190394 11.711228 14.695763 8.465035 10.198301 32 H 2.790083 2.390677 6.065824 3.303992 4.042679 33 H 3.267970 3.868239 7.411024 2.535629 2.078918 34 H 3.213934 2.281994 6.430298 3.349803 2.061125 35 H 4.399209 4.973705 6.907278 2.506104 5.190310 36 H 4.819705 3.961419 5.432211 3.116259 5.134222 37 H 3.893094 4.681882 7.064351 3.834961 5.915762 38 H 5.159795 4.537322 6.322839 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347515 3.911817 40 H 6.950558 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674316 2.965054 5.834130 4.872586 2.128720 43 H 2.451873 6.814870 11.087161 6.080682 6.626966 44 H 7.964921 5.994909 6.593047 4.683886 3.127289 45 H 4.425597 8.703534 12.638374 6.989387 8.069744 46 H 4.903154 7.429039 10.097018 3.920017 6.111370 47 H 6.776311 10.866640 14.499144 8.468268 9.795845 48 H 7.116033 9.895886 12.363538 6.198625 8.278655 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046945 2.253966 0.000000 9 N 7.614295 10.952241 13.042318 0.000000 10 C 3.211714 2.970010 4.411937 10.371305 0.000000 11 C 2.487817 4.469243 5.834307 10.045475 1.555651 12 C 3.587139 2.427380 3.601532 10.452299 1.547717 13 C 4.647118 3.294491 4.151129 11.795448 1.531810 14 C 2.991770 5.402367 6.896305 10.060860 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513738 4.081596 4.241379 12.908635 2.561756 17 C 5.450166 3.621608 4.528095 12.159086 2.551089 18 C 1.380554 6.096127 7.849066 6.862728 4.403864 19 C 6.839341 4.972243 4.701318 14.199107 3.854723 20 C 6.787394 4.590339 4.962806 13.509887 3.842218 21 C 6.098030 2.198852 1.322498 12.509025 3.526193 22 C 2.315602 6.491683 7.944687 7.762487 4.759480 23 C 7.360847 5.159135 5.023235 14.444961 4.320940 24 C 2.460230 6.870968 8.786229 5.387843 5.524911 25 C 6.530398 1.322040 1.355434 12.104180 4.072653 26 C 3.739471 8.069626 9.897503 4.831486 6.813944 27 C 2.841038 6.692288 8.789017 4.832756 5.585344 28 C 4.877477 8.960704 10.877326 3.508941 7.919120 29 C 4.225324 7.738661 9.875948 3.509230 6.886088 30 C 5.070406 8.811896 10.866698 2.596025 7.949332 31 C 6.474458 9.970804 12.051311 1.157967 9.279331 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029933 2.720541 4.205144 9.479824 2.159224 34 H 3.991358 3.302339 3.914612 11.058628 2.200556 35 H 2.749354 5.335502 7.093307 9.268013 2.809225 36 H 4.031433 5.490582 6.787797 11.021987 2.768254 37 H 3.215780 6.408760 7.849079 10.085422 3.494241 38 H 3.796412 2.055597 4.153758 9.735462 1.936663 39 H 5.212441 3.579646 4.910899 11.445200 2.724058 40 H 7.582253 5.775345 5.182109 15.049423 4.715371 41 H 7.523890 5.205750 5.608541 13.909844 4.717778 42 H 6.396948 3.226252 2.154750 13.064637 3.916321 43 H 3.358377 7.322026 8.671747 7.725774 5.769956 44 H 7.264287 2.101882 2.150719 12.353697 4.910880 45 H 4.092168 8.462266 10.132092 5.636000 7.099731 46 H 2.467990 5.925911 8.084956 5.652460 4.800929 47 H 5.842490 9.918338 11.772736 3.488053 8.900776 48 H 4.860682 7.885847 10.086303 3.488010 7.220008 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493058 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643153 6.143973 21 C 4.797851 2.528162 3.431143 6.003461 5.391950 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511822 24 C 4.939292 5.566509 7.018206 5.311183 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179347 26 C 6.158893 6.712927 8.315882 6.568156 4.720256 27 C 5.223222 5.816125 7.022150 5.362479 4.126420 28 C 7.353570 7.851413 9.420742 7.641892 5.971160 29 C 6.586492 7.097397 8.296146 6.629239 5.512086 30 C 7.536130 8.018089 9.411336 7.667384 6.300801 31 C 8.920026 9.355756 10.719824 8.979319 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029684 35 H 2.159931 4.169750 3.512958 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651285 6.478720 41 H 5.602446 5.736748 3.423540 5.338563 6.998338 42 H 4.941580 2.861129 3.751501 6.230567 5.525945 43 H 4.949067 5.360524 7.157287 5.826013 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334232 6.884710 8.582896 6.862488 4.839432 46 H 4.577711 5.205670 6.170104 4.620118 3.725576 47 H 8.291232 8.760339 10.408979 8.610933 6.866595 48 H 7.057953 7.533767 8.547110 6.969658 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400273 4.187301 6.864877 4.128039 4.807175 22 C 6.649519 7.246364 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908627 7.745529 1.475054 9.256218 9.116744 25 C 4.532541 4.156454 7.381297 5.129665 4.788941 26 C 9.123754 9.106414 2.508175 10.485428 10.473446 27 C 8.096044 7.515084 2.483990 9.392804 8.887789 28 C 10.319319 10.100445 3.778964 11.672533 11.478998 29 C 9.419335 8.686440 3.763419 10.697817 10.046575 30 C 10.451213 9.912550 4.266727 11.768532 11.285606 31 C 11.805144 11.138220 5.704769 13.107079 12.500004 32 H 2.765455 3.843354 4.315227 3.984449 4.807870 33 H 4.122917 4.471167 3.654329 5.449174 5.722863 34 H 2.942333 4.211022 4.673932 4.230574 5.211020 35 H 4.556157 3.776739 4.068852 5.573188 4.937091 36 H 3.387589 2.956005 5.334730 4.162749 3.802221 37 H 4.577958 4.587848 4.291159 5.535414 5.539269 38 H 3.963753 2.855141 4.915684 5.014318 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333099 4.694751 7.089109 3.995683 5.206060 43 H 7.564736 8.281328 2.213398 8.911509 9.543469 44 H 5.406875 4.676013 8.122761 5.876327 5.191862 45 H 9.247605 9.498323 2.735502 10.612418 10.840039 46 H 7.326585 6.549364 2.672384 8.578583 7.911237 47 H 11.255772 11.134129 4.655525 12.617839 12.511309 48 H 9.758333 8.770118 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757419 8.824176 0.000000 24 C 7.927895 2.536965 9.767619 0.000000 25 C 2.091005 7.699693 5.218975 8.157922 0.000000 26 C 9.012337 3.023578 11.071412 1.401236 9.323910 27 C 8.091368 3.766466 9.712859 1.400757 7.972910 28 C 10.087383 4.405307 12.173984 2.421843 10.196547 29 C 9.271257 4.947953 10.947646 2.421763 8.973116 30 C 10.203589 5.203666 12.117464 2.791818 10.036458 31 C 11.465327 6.617548 13.394552 4.229876 11.154587 32 H 4.770391 4.231081 4.835999 5.697104 5.925029 33 H 3.246457 3.814679 6.102481 4.684909 3.888325 34 H 2.643254 4.438599 5.189350 5.964108 4.134463 35 H 6.320715 4.867875 5.699442 4.860001 6.509968 36 H 5.985842 5.798786 4.305961 6.373697 6.460860 37 H 6.875734 4.679305 5.931984 5.331537 7.535596 38 H 3.771416 5.620930 5.059966 5.619232 3.252219 39 H 4.683135 7.216719 3.372613 7.354125 4.242471 40 H 4.579180 8.521096 2.162894 9.984524 5.827209 41 H 5.644787 9.388118 2.141289 9.781824 5.304567 42 H 1.081180 6.856187 4.882320 8.266425 3.151920 43 H 7.552456 1.079887 9.794430 2.941806 8.485307 44 H 3.135258 8.549826 5.752521 8.770825 1.080467 45 H 9.158526 2.728227 11.316549 2.161789 9.692124 46 H 7.445096 4.029844 8.801547 2.146367 7.210266 47 H 10.962575 5.069661 13.168885 3.406335 11.133986 48 H 9.599523 5.890134 11.099449 3.406530 9.075969 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075786 7.530085 8.391201 33 H 5.786688 4.960734 6.884723 6.204612 7.063427 34 H 6.995800 6.429982 8.227359 7.750900 8.559100 35 H 6.180101 4.658290 7.120042 5.841381 6.973959 36 H 7.649645 6.346172 8.706526 7.581246 8.675795 37 H 6.462080 5.534661 7.555423 6.775226 7.690927 38 H 6.958608 5.260816 7.820168 6.350001 7.554612 39 H 8.744964 6.944585 9.631063 8.024003 9.310147 40 H 11.155499 10.227883 12.390987 11.559726 12.575296 41 H 11.163000 9.422675 12.094960 10.502519 11.794151 42 H 9.281073 8.591565 10.435903 9.826274 10.682626 43 H 2.917279 4.303908 4.247983 5.302286 5.277674 44 H 9.943446 8.441786 10.715183 9.332871 10.435076 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388722 3.331486 0.000000 34 H 9.937587 2.564117 1.782712 0.000000 35 H 8.222550 3.061683 4.264270 4.697652 0.000000 36 H 9.960124 2.503629 4.746090 4.523806 1.777639 37 H 9.003534 2.488679 4.907941 4.832003 1.774801 38 H 8.734648 4.038609 2.564730 3.506022 3.447964 39 H 10.467102 4.296945 4.513387 4.671071 3.444025 40 H 13.940333 4.520144 6.127557 4.696905 6.459973 41 H 12.944508 5.781688 6.577700 6.218658 5.487899 42 H 11.991153 4.678802 3.637619 2.535338 6.706581 43 H 6.619903 5.167466 4.629953 5.200453 5.930456 44 H 11.464955 6.865114 4.777784 5.186223 7.124153 45 H 4.587563 6.826805 5.993588 7.001220 6.635684 46 H 4.601497 5.589840 4.455383 5.929119 3.817649 47 H 2.673790 8.951767 7.780627 9.068269 8.134858 48 H 2.673132 8.066141 6.689245 8.290356 6.069912 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088049 4.628127 2.393978 0.000000 40 H 4.983741 6.205697 5.989704 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207353 6.992183 4.582393 5.347784 4.209568 43 H 6.843344 5.656724 6.599110 8.271675 9.361421 44 H 7.147118 8.296638 3.769569 4.603992 6.602425 45 H 7.950000 6.661725 7.479982 9.249006 11.194645 46 H 5.529067 4.944624 4.338225 5.922148 9.465312 47 H 9.687200 8.461140 8.854978 10.690890 13.299184 48 H 7.836184 7.198859 6.441481 8.002402 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508099 4.168238 9.338736 0.000000 45 H 11.601068 9.305358 2.268897 10.390959 0.000000 46 H 8.400472 8.012702 4.772817 7.647650 4.294946 47 H 13.148238 11.264309 4.704696 11.663054 2.461865 48 H 10.447015 10.245233 6.322065 9.321058 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869791755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000613 -0.000003143 -0.000001962 2 9 0.000000396 -0.000002430 -0.000000309 3 9 -0.000000202 0.000001264 0.000000226 4 8 -0.000000259 0.000001430 0.000000625 5 7 -0.000000007 -0.000001137 0.000002963 6 7 0.000000143 -0.000000223 -0.000001484 7 7 -0.000000328 0.000000201 0.000003822 8 7 -0.000000103 -0.000001215 0.000005097 9 7 -0.000000324 0.000002770 -0.000000618 10 6 0.000000005 0.000000005 0.000000194 11 6 0.000000176 -0.000000439 -0.000001598 12 6 0.000000149 -0.000001412 0.000001398 13 6 -0.000000070 0.000000344 0.000000225 14 6 0.000000007 0.000001020 -0.000002777 15 6 0.000000166 -0.000001100 -0.000001605 16 6 0.000000157 -0.000000876 -0.000000114 17 6 -0.000000345 0.000001927 0.000000451 18 6 0.000000350 -0.000001134 -0.000001456 19 6 0.000000071 -0.000000615 -0.000000094 20 6 -0.000000376 0.000002251 0.000000474 21 6 0.000000090 -0.000001998 0.000003729 22 6 0.000000526 -0.000002736 -0.000001819 23 6 -0.000000173 0.000000964 0.000000268 24 6 0.000000081 -0.000000322 -0.000001363 25 6 -0.000000306 0.000000105 0.000005104 26 6 0.000000332 -0.000001130 -0.000001708 27 6 -0.000000090 0.000001372 -0.000000861 28 6 0.000000212 -0.000000295 -0.000001771 29 6 -0.000000101 0.000002143 -0.000000479 30 6 -0.000000012 0.000001306 -0.000000989 31 6 -0.000000699 0.000001984 -0.000000558 32 1 0.000000362 -0.000001422 -0.000002019 33 1 0.000000113 -0.000001422 0.000001578 34 1 0.000000348 -0.000002587 0.000000929 35 1 -0.000000160 0.000002010 -0.000002409 36 1 -0.000000059 0.000001483 -0.000002796 37 1 0.000000149 0.000000661 -0.000004049 38 1 -0.000000360 0.000001541 0.000001824 39 1 -0.000000490 0.000002908 0.000000665 40 1 0.000000276 -0.000001611 -0.000000265 41 1 -0.000000584 0.000003473 0.000000695 42 1 0.000000285 -0.000003142 0.000003252 43 1 0.000000703 -0.000003732 -0.000001879 44 1 -0.000000542 0.000001033 0.000006051 45 1 0.000000502 -0.000002440 -0.000002108 46 1 -0.000000296 0.000002001 -0.000000551 47 1 0.000000218 -0.000001040 -0.000001773 48 1 -0.000000547 0.000003406 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001656 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 0.000000063 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= 3.50D-11 DEPred=-9.45D-12 R=-3.70D+00 Trust test=-3.70D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.00531069D-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: 0.28634 0.71366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 0.00000 2.53240 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 -0.00000 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3.13992 -0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.948370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554386 2.612624 2 9 0 -3.554110 -0.918763 1.742602 3 9 0 -6.940538 -0.985289 -1.485664 4 8 0 -0.784112 0.303319 -1.225317 5 7 0 -2.199479 2.004268 0.782252 6 7 0 1.568152 -1.038736 0.239119 7 7 0 -1.991294 2.741569 -0.328065 8 7 0 -3.824369 3.467283 0.764425 9 7 0 8.693701 0.786770 -1.728511 10 6 0 -1.506140 -0.181081 -0.119016 11 6 0 -0.868128 -1.540055 0.288637 12 6 0 -1.384169 0.833183 1.043661 13 6 0 -2.976523 -0.397999 -0.489640 14 6 0 -0.782418 -2.491867 -0.907145 15 6 0 0.497504 -1.352344 0.898682 16 6 0 -3.934371 -0.761375 0.455046 17 6 0 -3.421651 -0.240903 -1.802849 18 6 0 2.667402 -0.934164 1.067760 19 6 0 -5.270291 -0.964696 0.156679 20 6 0 -4.753934 -0.436097 -2.156034 21 6 0 -3.301384 2.439518 1.411871 22 6 0 2.413736 -1.176012 2.390434 23 6 0 -5.653374 -0.794683 -1.165181 24 6 0 3.972001 -0.574263 0.481010 25 6 0 -2.989406 3.607826 -0.294009 26 6 0 5.156446 -0.667294 1.223908 27 6 0 4.031443 -0.129809 -0.846035 28 6 0 6.373274 -0.316101 0.661459 29 6 0 5.243954 0.222382 -1.419629 30 6 0 6.418304 0.131026 -0.664597 31 6 0 7.678721 0.494268 -1.254018 32 1 0 -1.521191 -1.971802 1.054354 33 1 0 -0.339214 1.142136 1.125825 34 1 0 -1.713630 0.407244 1.991261 35 1 0 -0.121853 -2.073007 -1.666954 36 1 0 -1.771670 -2.649993 -1.342618 37 1 0 -0.383964 -3.456943 -0.587169 38 1 0 -1.023636 1.239234 -1.343990 39 1 0 -2.696357 0.033138 -2.559914 40 1 0 -5.980226 -1.242355 0.925481 41 1 0 -5.096624 -0.315143 -3.176447 42 1 0 -3.668962 1.986808 2.322305 43 1 0 3.092686 -1.145340 3.229626 44 1 0 -3.111392 4.364567 -1.055502 45 1 0 5.134147 -1.028102 2.246449 46 1 0 3.113996 -0.062461 -1.418668 47 1 0 7.288009 -0.391242 1.238445 48 1 0 5.287298 0.568581 -2.446164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533261 4.239684 6.295226 0.000000 5 N 4.974397 3.361756 6.046365 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873388 7 N 5.886112 4.486434 6.302739 2.864858 1.348984 8 N 7.043137 4.501918 5.882075 4.817978 2.186549 9 N 9.345891 12.843922 15.736219 9.503466 11.244892 10 C 3.802847 2.864259 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386869 3.818165 12 C 3.569199 2.875147 6.370052 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827082 14 C 3.953735 4.144646 6.366074 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258023 9.941584 4.324640 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595013 21 C 5.818010 3.383977 5.776544 4.225490 1.341662 22 C 1.715563 6.008415 10.127337 5.048595 5.829425 23 C 7.477918 3.588525 1.340086 4.991888 4.853454 24 C 3.981456 7.638890 11.095956 5.128578 6.695277 25 C 7.008516 4.995666 6.174803 4.080493 2.086557 26 C 4.699586 8.729608 12.400803 6.498540 7.838491 27 C 4.972452 8.053826 11.023853 4.849848 6.784542 28 C 6.074763 10.004250 13.502427 7.427771 8.882049 29 C 6.290036 9.418484 12.244373 6.031740 7.964176 30 C 6.756562 10.312405 13.430523 7.226263 8.936923 31 C 8.190393 11.711228 14.695764 8.465035 10.198300 32 H 2.790083 2.390677 6.065824 3.303992 4.042679 33 H 3.267970 3.868239 7.411025 2.535629 2.078918 34 H 3.213936 2.281993 6.430297 3.349803 2.061125 35 H 4.399209 4.973704 6.907275 2.506104 5.190310 36 H 4.819704 3.961418 5.432209 3.116261 5.134222 37 H 3.893093 4.681882 7.064350 3.834961 5.915762 38 H 5.159796 4.537322 6.322839 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347515 3.911818 40 H 6.950559 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674317 2.965061 5.834141 4.872589 2.128720 43 H 2.451873 6.814871 11.087162 6.080682 6.626967 44 H 7.964921 5.994911 6.593054 4.683888 3.127289 45 H 4.425598 8.703541 12.638375 6.989394 8.069772 46 H 4.903153 7.429032 10.097017 3.920003 6.111337 47 H 6.776311 10.866646 14.499145 8.468275 9.795867 48 H 7.116032 9.895880 12.363537 6.198617 8.278629 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952241 13.042314 0.000000 10 C 3.211714 2.970010 4.411940 10.371305 0.000000 11 C 2.487817 4.469243 5.834310 10.045475 1.555651 12 C 3.587139 2.427380 3.601532 10.452299 1.547717 13 C 4.647118 3.294491 4.151136 11.795449 1.531810 14 C 2.991770 5.402366 6.896309 10.060861 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513738 4.081596 4.241387 12.908635 2.561756 17 C 5.450166 3.621608 4.528104 12.159087 2.551089 18 C 1.380554 6.096129 7.849066 6.862727 4.403864 19 C 6.839341 4.972243 4.701328 14.199107 3.854723 20 C 6.787393 4.590339 4.962817 13.509888 3.842218 21 C 6.098031 2.198852 1.322498 12.509022 3.526196 22 C 2.315602 6.491685 7.944687 7.762485 4.759481 23 C 7.360847 5.159135 5.023246 14.444961 4.320940 24 C 2.460231 6.870970 8.786228 5.387842 5.524912 25 C 6.530398 1.322039 1.355434 12.104178 4.072655 26 C 3.739469 8.069643 9.897520 4.831486 6.813949 27 C 2.841041 6.692269 8.788996 4.832755 5.585339 28 C 4.877476 8.960719 10.877340 3.508941 7.919125 29 C 4.225326 7.738645 9.875929 3.509230 6.886083 30 C 5.070406 8.811896 10.866696 2.596025 7.949332 31 C 6.474458 9.970804 12.051308 1.157967 9.279331 32 H 3.328552 4.934364 5.913742 10.940661 2.140959 33 H 3.029933 2.720542 4.205143 9.479824 2.159224 34 H 3.991359 3.302339 3.914612 11.058629 2.200556 35 H 2.749355 5.335501 7.093310 9.268016 2.809225 36 H 4.031433 5.490582 6.787803 11.021989 2.768254 37 H 3.215779 6.408760 7.849083 10.085423 3.494241 38 H 3.796412 2.055596 4.153760 9.735462 1.936663 39 H 5.212441 3.579646 4.910906 11.445200 2.724058 40 H 7.582253 5.775345 5.182118 15.049423 4.715371 41 H 7.523890 5.205751 5.608552 13.909845 4.717778 42 H 6.396948 3.226252 2.154750 13.064633 3.916324 43 H 3.358377 7.322027 8.671745 7.725771 5.769957 44 H 7.264287 2.101882 2.150719 12.353695 4.910882 45 H 4.092164 8.462296 10.132122 5.636000 7.099738 46 H 2.467996 5.925873 8.084918 5.652460 4.800919 47 H 5.842488 9.918363 11.772759 3.488053 8.900782 48 H 4.860685 7.885817 10.086270 3.488010 7.220001 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493058 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420331 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858495 5.828233 20 C 4.721719 4.817098 2.436700 4.643151 6.143973 21 C 4.797853 2.528162 3.431149 6.003464 5.391951 22 C 3.914168 4.502749 6.160765 4.777122 2.434822 23 C 5.056456 5.074943 2.789130 5.164613 6.511822 24 C 4.939292 5.566510 7.018206 5.311184 3.584966 25 C 5.598212 3.473441 4.010620 6.515595 6.179348 26 C 6.158891 6.712940 8.315885 6.568147 4.720254 27 C 5.223225 5.816113 7.022147 5.362491 4.126421 28 C 7.353568 7.851424 9.420745 7.641885 5.971159 29 C 6.586494 7.097387 8.296144 6.629249 5.512088 30 C 7.536130 8.018089 9.411336 7.667385 6.300801 31 C 8.920027 9.355756 10.719825 8.979320 7.721007 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897962 4.203897 3.029685 35 H 2.159931 4.169750 3.512956 1.090458 2.735955 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732506 3.917610 2.133169 3.573578 4.907362 40 H 5.160207 5.044359 3.426037 5.651283 6.478719 41 H 5.602445 5.736749 3.423540 5.338561 6.998338 42 H 4.941583 2.861129 3.751508 6.230570 5.525946 43 H 4.949067 5.360525 7.157287 5.826014 3.494441 44 H 6.457826 4.456508 4.797961 7.242708 7.037474 45 H 6.334227 6.884731 8.582901 6.862471 4.839428 46 H 4.577716 5.205644 6.170097 4.620142 3.725579 47 H 8.291229 8.760356 10.408984 8.610921 6.866594 48 H 7.057957 7.533749 8.547105 6.969675 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400279 4.187308 6.864878 4.128047 4.807183 22 C 6.649520 7.246364 1.368321 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908628 7.745530 1.475054 9.256218 9.116744 25 C 4.532544 4.156458 7.381298 5.129670 4.788947 26 C 9.123757 9.106416 2.508175 10.485431 10.473447 27 C 8.096041 7.515082 2.483990 9.392802 8.887788 28 C 10.319322 10.100447 3.778964 11.672535 11.478999 29 C 9.419333 8.686438 3.763419 10.697815 10.046574 30 C 10.451213 9.912551 4.266727 11.768532 11.285606 31 C 11.805144 11.138220 5.704769 13.107080 12.500005 32 H 2.765455 3.843354 4.315227 3.984449 4.807869 33 H 4.122917 4.471168 3.654331 5.449174 5.722863 34 H 2.942332 4.211021 4.673935 4.230573 5.211020 35 H 4.556156 3.776737 4.068853 5.573186 4.937089 36 H 3.387587 2.956005 5.334730 4.162747 3.802220 37 H 4.577957 4.587847 4.291157 5.535413 5.539268 38 H 3.963753 2.855141 4.915685 5.014318 4.169085 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333107 4.694758 7.089109 3.995693 5.206069 43 H 7.564737 8.281328 2.213397 8.911510 9.543469 44 H 5.406878 4.676018 8.122761 5.876331 5.191868 45 H 9.247609 9.498325 2.735501 10.612421 10.840040 46 H 7.326579 6.549360 2.672384 8.578578 7.911234 47 H 11.255777 11.134132 4.655525 12.617843 12.511310 48 H 9.758329 8.770115 4.633547 10.981276 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757427 8.824176 0.000000 24 C 7.927894 2.536965 9.767619 0.000000 25 C 2.091005 7.699694 5.218981 8.157923 0.000000 26 C 9.012352 3.023579 11.071413 1.401236 9.323927 27 C 8.091350 3.766464 9.712858 1.400757 7.972890 28 C 10.087396 4.405308 12.173986 2.421843 10.196562 29 C 9.271240 4.947951 10.947645 2.421763 8.973097 30 C 10.203587 5.203665 12.117464 2.791818 10.036457 31 C 11.465325 6.617547 13.394553 4.229876 11.154586 32 H 4.770393 4.231081 4.835999 5.697104 5.925031 33 H 3.246455 3.814680 6.102481 4.684911 3.888325 34 H 2.643254 4.438602 5.189349 5.964110 4.134463 35 H 6.320717 4.867875 5.699440 4.860002 6.509969 36 H 5.985846 5.798786 4.305959 6.373698 6.460863 37 H 6.875737 4.679304 5.931983 5.331536 7.535598 38 H 3.771418 5.620931 5.059967 5.619233 3.252220 39 H 4.683140 7.216720 3.372613 7.354125 4.242475 40 H 4.579187 8.521096 2.162894 9.984524 5.827214 41 H 5.644795 9.388118 2.141289 9.781824 5.304573 42 H 1.081180 6.856186 4.882330 8.266424 3.151920 43 H 7.552455 1.079888 9.794430 2.941805 8.485307 44 H 3.135258 8.549827 5.752527 8.770825 1.080467 45 H 9.158553 2.728231 11.316551 2.161789 9.692155 46 H 7.445062 4.029841 8.801544 2.146367 7.210227 47 H 10.962597 5.069662 13.168887 3.406335 11.134011 48 H 9.599495 5.890131 11.099447 3.406529 9.075935 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151111 8.075784 7.530088 8.391201 33 H 5.786703 4.960718 6.884736 6.204599 7.063427 34 H 6.995813 6.429972 8.227369 7.750891 8.559102 35 H 6.180093 4.658305 7.120036 5.841393 6.973961 36 H 7.649636 6.346184 8.706520 7.581256 8.675797 37 H 6.462064 5.534677 7.555410 6.775240 7.690927 38 H 6.958618 5.260805 7.820177 6.349992 7.554613 39 H 8.744966 6.944583 9.631065 8.024002 9.310148 40 H 11.155501 10.227881 12.390989 11.559724 12.575296 41 H 11.163000 9.422674 12.094961 10.502519 11.794152 42 H 9.281086 8.591548 10.435914 9.826258 10.682624 43 H 2.917282 4.303903 4.247984 5.302281 5.277672 44 H 9.943464 8.441765 10.715199 9.332850 10.435075 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388722 3.331485 0.000000 34 H 9.937588 2.564116 1.782712 0.000000 35 H 8.222553 3.061683 4.264271 4.697652 0.000000 36 H 9.960126 2.503629 4.746091 4.523805 1.777639 37 H 9.003534 2.488680 4.907940 4.832003 1.774801 38 H 8.734649 4.038609 2.564731 3.506023 3.447964 39 H 10.467103 4.296945 4.513388 4.671071 3.444023 40 H 13.940333 4.520143 6.127556 4.696904 6.459971 41 H 12.944509 5.781688 6.577701 6.218657 5.487896 42 H 11.991150 4.678805 3.637617 2.535338 6.706584 43 H 6.619901 5.167466 4.629953 5.200456 5.930457 44 H 11.464954 6.865116 4.777784 5.186223 7.124155 45 H 4.587563 6.826799 5.993615 7.001242 6.635668 46 H 4.601497 5.589846 4.455351 5.929098 3.817677 47 H 2.673790 8.951763 7.780647 9.068286 8.134847 48 H 2.673132 8.066145 6.689223 8.290341 6.069932 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799587 0.000000 39 H 3.088049 4.628127 2.393978 0.000000 40 H 4.983739 6.205696 5.989704 4.955669 0.000000 41 H 4.457552 6.227716 4.728976 2.502537 4.297242 42 H 6.207358 6.992187 4.582394 5.347790 4.209578 43 H 6.843344 5.656724 6.599111 8.271675 9.361422 44 H 7.147121 8.296640 3.769570 4.603997 6.602430 45 H 7.949984 6.661697 7.479997 9.249008 11.194648 46 H 5.529090 4.944656 4.338201 5.922143 9.465308 47 H 9.687189 8.461120 8.854991 10.690893 13.299188 48 H 7.836202 7.198883 6.441464 8.002399 11.899772 41 42 43 44 45 41 H 0.000000 42 H 6.129720 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508106 4.168238 9.338736 0.000000 45 H 11.601068 9.305384 2.268908 10.390990 0.000000 46 H 8.400471 8.012671 4.772810 7.647609 4.294946 47 H 13.148239 11.264328 4.704700 11.663081 2.461866 48 H 10.447015 10.245207 6.322059 9.321022 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867459982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2052. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2052. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000603 -0.000003179 -0.000001989 2 9 0.000000393 -0.000002424 -0.000000348 3 9 -0.000000208 0.000001265 0.000000243 4 8 -0.000000257 0.000001430 0.000000630 5 7 0.000000060 -0.000001126 0.000003045 6 7 0.000000105 -0.000000184 -0.000001454 7 7 -0.000000221 0.000000185 0.000003800 8 7 -0.000000121 -0.000001281 0.000005056 9 7 -0.000000429 0.000002736 -0.000000576 10 6 -0.000000029 -0.000000015 0.000000193 11 6 0.000000159 -0.000000432 -0.000001615 12 6 0.000000098 -0.000001394 0.000001406 13 6 -0.000000075 0.000000370 0.000000099 14 6 0.000000020 0.000000996 -0.000002811 15 6 0.000000354 -0.000001079 -0.000001573 16 6 0.000000091 -0.000000897 -0.000000021 17 6 -0.000000299 0.000001919 0.000000503 18 6 0.000000119 -0.000001146 -0.000001631 19 6 0.000000171 -0.000000614 0.000000003 20 6 -0.000000408 0.000002247 0.000000494 21 6 0.000000050 -0.000002019 0.000003686 22 6 0.000000576 -0.000002773 -0.000001693 23 6 -0.000000176 0.000000991 0.000000134 24 6 0.000000202 -0.000000303 -0.000001330 25 6 -0.000000408 0.000000156 0.000005173 26 6 0.000000340 -0.000001108 -0.000001668 27 6 -0.000000174 0.000001326 -0.000000894 28 6 0.000000089 -0.000000381 -0.000001396 29 6 -0.000000316 0.000002103 -0.000000627 30 6 -0.000000156 0.000001280 -0.000000995 31 6 -0.000000197 0.000002146 -0.000000773 32 1 0.000000352 -0.000001420 -0.000002007 33 1 0.000000125 -0.000001432 0.000001554 34 1 0.000000359 -0.000002579 0.000000938 35 1 -0.000000164 0.000002012 -0.000002391 36 1 -0.000000051 0.000001490 -0.000002789 37 1 0.000000140 0.000000676 -0.000004045 38 1 -0.000000367 0.000001543 0.000001825 39 1 -0.000000489 0.000002907 0.000000673 40 1 0.000000253 -0.000001612 -0.000000268 41 1 -0.000000587 0.000003477 0.000000694 42 1 0.000000298 -0.000003119 0.000003241 43 1 0.000000706 -0.000003740 -0.000001874 44 1 -0.000000529 0.000001028 0.000006040 45 1 0.000000500 -0.000002367 -0.000002135 46 1 -0.000000263 0.000001943 -0.000000553 47 1 0.000000276 -0.000000975 -0.000001755 48 1 -0.000000514 0.000003372 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000020 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= 8.19D-12 DEPred=-2.95D-11 R=-2.78D-01 Trust test=-2.78D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.70066116D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 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0.00000 0.00000 0.00000 3.13965 D30 -0.92497 0.00000 0.00000 0.00000 0.00000 -0.92497 D31 1.22747 -0.00000 0.00000 0.00000 0.00000 1.22747 D32 -3.00605 -0.00000 0.00000 0.00000 0.00000 -3.00605 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.83858 0.00000 0.00000 0.00000 0.00000 -0.83858 D35 1.21109 0.00000 0.00000 0.00000 0.00000 1.21109 D36 1.16896 -0.00000 0.00000 0.00000 0.00000 1.16896 D37 -2.96179 -0.00000 0.00000 0.00000 0.00000 -2.96178 D38 -0.91212 -0.00000 0.00000 0.00000 0.00000 -0.91211 D39 1.29118 -0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91229 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10202 0.00000 0.00000 -0.00000 -0.00000 0.10202 D50 1.18382 -0.00000 0.00000 0.00000 0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10697 -0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 -0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D61 1.05449 0.00000 0.00000 0.00000 0.00000 1.05449 D62 -1.03828 0.00000 0.00000 0.00000 0.00000 -1.03828 D63 1.86204 -0.00000 0.00000 0.00000 0.00000 1.86204 D64 -1.28189 -0.00000 0.00000 0.00000 0.00000 -1.28189 D65 -2.25747 -0.00000 0.00000 0.00000 0.00000 -2.25747 D66 0.88179 0.00000 0.00000 0.00000 0.00000 0.88179 D67 -0.17287 -0.00000 0.00000 0.00000 0.00000 -0.17287 D68 2.96639 0.00000 0.00000 0.00000 0.00000 2.96639 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95577 -0.00000 0.00000 -0.00002 -0.00002 -2.95579 D90 0.18594 -0.00000 0.00000 -0.00002 -0.00002 0.18591 D91 0.19428 -0.00000 0.00000 -0.00002 -0.00002 0.19425 D92 -2.94721 -0.00000 0.00000 -0.00002 -0.00002 -2.94723 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.026478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554396 2.612621 2 9 0 -3.554109 -0.918764 1.742602 3 9 0 -6.940539 -0.985279 -1.485663 4 8 0 -0.784112 0.303320 -1.225317 5 7 0 -2.199476 2.004267 0.782256 6 7 0 1.568152 -1.038737 0.239118 7 7 0 -1.991290 2.741570 -0.328060 8 7 0 -3.824370 3.467277 0.764429 9 7 0 8.693699 0.786775 -1.728510 10 6 0 -1.506139 -0.181082 -0.119017 11 6 0 -0.868128 -1.540057 0.288634 12 6 0 -1.384167 0.833180 1.043663 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782419 -2.491866 -0.907150 15 6 0 0.497504 -1.352348 0.898679 16 6 0 -3.934370 -0.761373 0.455046 17 6 0 -3.421651 -0.240898 -1.802849 18 6 0 2.667401 -0.934167 1.067758 19 6 0 -5.270291 -0.964691 0.156680 20 6 0 -4.753935 -0.436089 -2.156032 21 6 0 -3.301384 2.439512 1.411874 22 6 0 2.413736 -1.176021 2.390432 23 6 0 -5.653375 -0.794676 -1.165180 24 6 0 3.972000 -0.574264 0.481009 25 6 0 -2.989405 3.607824 -0.294004 26 6 0 5.156442 -0.667271 1.223916 27 6 0 4.031446 -0.129833 -0.846043 28 6 0 6.373270 -0.316076 0.661467 29 6 0 5.243956 0.222359 -1.419636 30 6 0 6.418303 0.131028 -0.664597 31 6 0 7.678720 0.494271 -1.254017 32 1 0 -1.521192 -1.971805 1.054350 33 1 0 -0.339211 1.142133 1.125825 34 1 0 -1.713625 0.407241 1.991262 35 1 0 -0.121852 -2.073006 -1.666957 36 1 0 -1.771670 -2.649989 -1.342625 37 1 0 -0.383967 -3.456944 -0.587176 38 1 0 -1.023635 1.239235 -1.343988 39 1 0 -2.696357 0.033144 -2.559914 40 1 0 -5.980226 -1.242351 0.925481 41 1 0 -5.096625 -0.315132 -3.176446 42 1 0 -3.668962 1.986800 2.322306 43 1 0 3.092686 -1.145353 3.229624 44 1 0 -3.111391 4.364566 -1.055496 45 1 0 5.134141 -1.028060 2.246463 46 1 0 3.114000 -0.062503 -1.418682 47 1 0 7.288003 -0.391199 1.238459 48 1 0 5.287303 0.568541 -2.446177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533262 4.239683 6.295226 0.000000 5 N 4.974398 3.361755 6.046364 2.987780 0.000000 6 N 2.561299 5.339701 8.681909 3.078771 4.873386 7 N 5.886113 4.486433 6.302738 2.864858 1.348984 8 N 7.043139 4.501913 5.882064 4.817975 2.186549 9 N 9.345892 12.843920 15.736218 9.503464 11.244888 10 C 3.802848 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386870 3.818165 12 C 3.569200 2.875147 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827082 14 C 3.953735 4.144647 6.366076 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982472 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218363 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258022 9.941584 4.324640 5.692311 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818011 3.383972 5.776536 4.225488 1.341662 22 C 1.715563 6.008413 10.127337 5.048595 5.829424 23 C 7.477918 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638888 11.095956 5.128577 6.695274 25 C 7.008517 4.995663 6.174797 4.080491 2.086557 26 C 4.699586 8.729603 12.400802 6.498536 7.838476 27 C 4.972453 8.053827 11.023854 4.849852 6.784551 28 C 6.074762 10.004245 13.502426 7.427767 8.882035 29 C 6.290037 9.418485 12.244373 6.031743 7.964183 30 C 6.756562 10.312403 13.430523 7.226262 8.936919 31 C 8.190394 11.711226 14.695763 8.465034 10.198296 32 H 2.790083 2.390677 6.065824 3.303992 4.042679 33 H 3.267972 3.868239 7.411024 2.535628 2.078918 34 H 3.213936 2.281994 6.430299 3.349802 2.061125 35 H 4.399208 4.973706 6.907279 2.506104 5.190310 36 H 4.819704 3.961420 5.432211 3.116259 5.134222 37 H 3.893092 4.681882 7.064351 3.834961 5.915762 38 H 5.159797 4.537322 6.322838 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347515 3.911817 40 H 6.950558 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674317 2.965054 5.834132 4.872587 2.128720 43 H 2.451873 6.814870 11.087161 6.080683 6.626967 44 H 7.964923 5.994908 6.593047 4.683887 3.127289 45 H 4.425597 8.703534 12.638374 6.989388 8.069749 46 H 4.903154 7.429036 10.097018 3.920012 6.111358 47 H 6.776311 10.866640 14.499144 8.468269 9.795847 48 H 7.116033 9.895883 12.363538 6.198622 8.278644 6 7 8 9 10 6 N 0.000000 7 N 5.223221 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614295 10.952237 13.042312 0.000000 10 C 3.211713 2.970010 4.411937 10.371303 0.000000 11 C 2.487817 4.469243 5.834307 10.045475 1.555651 12 C 3.587137 2.427380 3.601532 10.452295 1.547717 13 C 4.647118 3.294491 4.151130 11.795447 1.531810 14 C 2.991771 5.402367 6.896306 10.060862 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513738 4.081596 4.241379 12.908634 2.561756 17 C 5.450166 3.621608 4.528096 12.159086 2.551089 18 C 1.380554 6.096126 7.849065 6.862728 4.403863 19 C 6.839340 4.972242 4.701318 14.199106 3.854723 20 C 6.787393 4.590339 4.962807 13.509887 3.842218 21 C 6.098028 2.198852 1.322498 12.509020 3.526193 22 C 2.315602 6.491684 7.944688 7.762486 4.759481 23 C 7.360847 5.159135 5.023235 14.444960 4.320940 24 C 2.460231 6.870967 8.786227 5.387843 5.524910 25 C 6.530396 1.322040 1.355434 12.104175 4.072653 26 C 3.739471 8.069628 9.897505 4.831486 6.813944 27 C 2.841039 6.692280 8.789008 4.832756 5.585342 28 C 4.877477 8.960705 10.877326 3.508941 7.919120 29 C 4.225325 7.738653 9.875939 3.509230 6.886085 30 C 5.070406 8.811892 10.866694 2.596025 7.949330 31 C 6.474458 9.970799 12.051305 1.157967 9.279330 32 H 3.328552 4.934364 5.913738 10.940662 2.140959 33 H 3.029930 2.720541 4.205144 9.479819 2.159224 34 H 3.991356 3.302339 3.914612 11.058624 2.200556 35 H 2.749354 5.335502 7.093308 9.268014 2.809226 36 H 4.031433 5.490581 6.787798 11.021988 2.768254 37 H 3.215781 6.408760 7.849080 10.085426 3.494241 38 H 3.796412 2.055597 4.153758 9.735459 1.936663 39 H 5.212441 3.579646 4.910900 11.445199 2.724058 40 H 7.582253 5.775344 5.182109 15.049422 4.715371 41 H 7.523890 5.205750 5.608542 13.909844 4.717778 42 H 6.396945 3.226252 2.154750 13.064631 3.916321 43 H 3.358377 7.322028 8.671747 7.725773 5.769957 44 H 7.264285 2.101882 2.150719 12.353692 4.910880 45 H 4.092167 8.462272 10.132098 5.636000 7.099732 46 H 2.467992 5.925899 8.084943 5.652460 4.800925 47 H 5.842490 9.918341 11.772738 3.488053 8.900776 48 H 4.860683 7.885835 10.086290 3.488010 7.220005 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845125 4.493058 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420328 5.879358 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858497 5.828233 20 C 4.721719 4.817098 2.436700 4.643153 6.143973 21 C 4.797851 2.528162 3.431144 6.003461 5.391950 22 C 3.914168 4.502748 6.160765 4.777122 2.434822 23 C 5.056457 5.074943 2.789130 5.164615 6.511822 24 C 4.939292 5.566507 7.018205 5.311184 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179347 26 C 6.158893 6.712928 8.315883 6.568154 4.720255 27 C 5.223223 5.816119 7.022148 5.362483 4.126420 28 C 7.353569 7.851413 9.420742 7.641891 5.971160 29 C 6.586492 7.097391 8.296145 6.629243 5.512087 30 C 7.536130 8.018086 9.411335 7.667385 6.300801 31 C 8.920027 9.355752 10.719823 8.979320 7.721008 32 H 1.095088 2.808351 2.641735 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897963 4.203898 3.029684 35 H 2.159930 4.169750 3.512958 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749630 39 H 3.732506 3.917610 2.133169 3.573578 4.907362 40 H 5.160208 5.044359 3.426038 5.651285 6.478719 41 H 5.602446 5.736749 3.423540 5.338563 6.998338 42 H 4.941580 2.861129 3.751502 6.230567 5.525945 43 H 4.949067 5.360525 7.157287 5.826013 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334231 6.884714 8.582897 6.862484 4.839431 46 H 4.577712 5.205660 6.170102 4.620125 3.725576 47 H 8.291231 8.760341 10.408980 8.610931 6.866595 48 H 7.057954 7.533759 8.547108 6.969664 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400273 4.187302 6.864876 4.128039 4.807176 22 C 6.649519 7.246364 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908627 7.745529 1.475054 9.256218 9.116744 25 C 4.532540 4.156454 7.381296 5.129665 4.788941 26 C 9.123754 9.106414 2.508175 10.485428 10.473446 27 C 8.096043 7.515083 2.483990 9.392803 8.887788 28 C 10.319319 10.100445 3.778964 11.672533 11.478998 29 C 9.419334 8.686439 3.763419 10.697816 10.046575 30 C 10.451212 9.912550 4.266727 11.768531 11.285606 31 C 11.805143 11.138219 5.704769 13.107079 12.500004 32 H 2.765455 3.843354 4.315227 3.984449 4.807869 33 H 4.122917 4.471167 3.654328 5.449174 5.722863 34 H 2.942333 4.211022 4.673931 4.230574 5.211021 35 H 4.556158 3.776740 4.068852 5.573189 4.937092 36 H 3.387590 2.956005 5.334730 4.162750 3.802221 37 H 4.577958 4.587848 4.291160 5.535414 5.539269 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333100 4.694752 7.089107 3.995684 5.206061 43 H 7.564736 8.281329 2.213398 8.911509 9.543469 44 H 5.406874 4.676013 8.122760 5.876326 5.191862 45 H 9.247605 9.498323 2.735502 10.612418 10.840039 46 H 7.326582 6.549363 2.672384 8.578581 7.911236 47 H 11.255773 11.134129 4.655525 12.617839 12.511309 48 H 9.758331 8.770117 4.633547 10.981277 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757420 8.824176 0.000000 24 C 7.927892 2.536965 9.767618 0.000000 25 C 2.091005 7.699694 5.218975 8.157920 0.000000 26 C 9.012339 3.023578 11.071412 1.401236 9.323912 27 C 8.091360 3.766466 9.712859 1.400757 7.972902 28 C 10.087383 4.405307 12.173984 2.421843 10.196548 29 C 9.271249 4.947952 10.947646 2.421763 8.973107 30 C 10.203585 5.203666 12.117463 2.791818 10.036454 31 C 11.465322 6.617548 13.394552 4.229876 11.154582 32 H 4.770391 4.231081 4.835999 5.697104 5.925029 33 H 3.246457 3.814680 6.102481 4.684906 3.888325 34 H 2.643254 4.438599 5.189350 5.964106 4.134463 35 H 6.320715 4.867874 5.699443 4.860001 6.509968 36 H 5.985842 5.798786 4.305961 6.373698 6.460860 37 H 6.875734 4.679305 5.931983 5.331539 7.535596 38 H 3.771416 5.620931 5.059966 5.619232 3.252219 39 H 4.683136 7.216720 3.372613 7.354124 4.242472 40 H 4.579180 8.521096 2.162894 9.984523 5.827209 41 H 5.644788 9.388119 2.141289 9.781824 5.304568 42 H 1.081180 6.856186 4.882321 8.266422 3.151920 43 H 7.552456 1.079887 9.794430 2.941806 8.485309 44 H 3.135258 8.549827 5.752521 8.770823 1.080467 45 H 9.158530 2.728228 11.316549 2.161789 9.692130 46 H 7.445084 4.029844 8.801546 2.146367 7.210253 47 H 10.962577 5.069661 13.168885 3.406335 11.133990 48 H 9.599512 5.890133 11.099448 3.406530 9.075956 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151109 8.075786 7.530086 8.391201 33 H 5.786689 4.960726 6.884722 6.204604 7.063423 34 H 6.995800 6.429976 8.227358 7.750894 8.559097 35 H 6.180099 4.658295 7.120040 5.841385 6.973960 36 H 7.649643 6.346175 8.706526 7.581249 8.675796 37 H 6.462078 5.534668 7.555422 6.775233 7.690930 38 H 6.958610 5.260812 7.820169 6.349997 7.554610 39 H 8.744964 6.944584 9.631064 8.024003 9.310147 40 H 11.155499 10.227882 12.390987 11.559724 12.575295 41 H 11.163000 9.422674 12.094960 10.502519 11.794152 42 H 9.281073 8.591557 10.435902 9.826266 10.682622 43 H 2.917279 4.303907 4.247983 5.302285 5.277673 44 H 9.943449 8.441778 10.715184 9.332862 10.435072 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388718 3.331486 0.000000 34 H 9.937583 2.564117 1.782712 0.000000 35 H 8.222551 3.061683 4.264269 4.697652 0.000000 36 H 9.960125 2.503629 4.746090 4.523806 1.777639 37 H 9.003537 2.488679 4.907941 4.832003 1.774801 38 H 8.734646 4.038609 2.564730 3.506022 3.447965 39 H 10.467102 4.296945 4.513387 4.671072 3.444026 40 H 13.940332 4.520143 6.127557 4.696906 6.459974 41 H 12.944508 5.781688 6.577700 6.218658 5.487899 42 H 11.991147 4.678802 3.637619 2.535338 6.706582 43 H 6.619903 5.167466 4.629954 5.200453 5.930456 44 H 11.464950 6.865114 4.777784 5.186223 7.124154 45 H 4.587563 6.826804 5.993593 7.001223 6.635680 46 H 4.601497 5.589842 4.455371 5.929110 3.817657 47 H 2.673790 8.951766 7.780628 9.068270 8.134855 48 H 2.673132 8.066142 6.689235 8.290349 6.069919 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088048 4.628127 2.393978 0.000000 40 H 4.983742 6.205697 5.989704 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207354 6.992183 4.582393 5.347785 4.209569 43 H 6.843343 5.656724 6.599112 8.271676 9.361421 44 H 7.147117 8.296638 3.769569 4.603993 6.602424 45 H 7.949997 6.661719 7.479985 9.249007 11.194645 46 H 5.529073 4.944634 4.338217 5.922146 9.465310 47 H 9.687198 8.461137 8.854980 10.690891 13.299184 48 H 7.836189 7.198869 6.441474 8.002401 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.430331 7.506896 0.000000 44 H 5.508100 4.168238 9.338738 0.000000 45 H 11.601069 9.305362 2.268899 10.390965 0.000000 46 H 8.400472 8.012691 4.772815 7.647637 4.294946 47 H 13.148238 11.264310 4.704697 11.663058 2.461866 48 H 10.447015 10.245222 6.322064 9.321044 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870204364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2354 2248. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000608 -0.000003146 -0.000001923 2 9 0.000000407 -0.000002432 -0.000000300 3 9 -0.000000193 0.000001268 0.000000228 4 8 -0.000000258 0.000001420 0.000000621 5 7 0.000000001 -0.000001136 0.000002907 6 7 0.000000314 -0.000000169 -0.000001475 7 7 -0.000000354 0.000000241 0.000003866 8 7 -0.000000144 -0.000001192 0.000005091 9 7 -0.000000350 0.000002768 -0.000000604 10 6 0.000000006 0.000000028 0.000000181 11 6 0.000000159 -0.000000439 -0.000001631 12 6 0.000000143 -0.000001406 0.000001401 13 6 -0.000000038 0.000000338 0.000000255 14 6 0.000000002 0.000001032 -0.000002769 15 6 0.000000040 -0.000001141 -0.000001571 16 6 0.000000128 -0.000000876 -0.000000110 17 6 -0.000000357 0.000001927 0.000000425 18 6 0.000000496 -0.000001108 -0.000001407 19 6 0.000000051 -0.000000612 -0.000000129 20 6 -0.000000393 0.000002249 0.000000488 21 6 0.000000100 -0.000002020 0.000003768 22 6 0.000000538 -0.000002723 -0.000001979 23 6 -0.000000154 0.000000962 0.000000290 24 6 0.000000032 -0.000000321 -0.000001371 25 6 -0.000000239 0.000000060 0.000005057 26 6 0.000000130 -0.000001148 -0.000001761 27 6 -0.000000136 0.000001304 -0.000000668 28 6 0.000000200 -0.000000371 -0.000001493 29 6 -0.000000371 0.000002142 -0.000000630 30 6 -0.000000152 0.000001272 -0.000000921 31 6 -0.000000279 0.000002094 -0.000000757 32 1 0.000000351 -0.000001428 -0.000002010 33 1 0.000000122 -0.000001423 0.000001582 34 1 0.000000342 -0.000002598 0.000000942 35 1 -0.000000154 0.000002015 -0.000002420 36 1 -0.000000063 0.000001485 -0.000002795 37 1 0.000000154 0.000000657 -0.000004044 38 1 -0.000000356 0.000001541 0.000001826 39 1 -0.000000489 0.000002907 0.000000661 40 1 0.000000284 -0.000001608 -0.000000268 41 1 -0.000000580 0.000003474 0.000000699 42 1 0.000000274 -0.000003156 0.000003265 43 1 0.000000679 -0.000003737 -0.000001903 44 1 -0.000000550 0.000001036 0.000006054 45 1 0.000000526 -0.000002415 -0.000002125 46 1 -0.000000255 0.000001991 -0.000000565 47 1 0.000000278 -0.000001014 -0.000001770 48 1 -0.000000503 0.000003411 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006054 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000047 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.68D-11 DEPred=-3.03D-12 R= 5.56D+00 Trust test= 5.56D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.25390819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00001 -0.00001 3.12639 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02037 D11 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0.00000 0.00001 0.00001 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00001 -0.00001 3.12402 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.035942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554377 2.612629 2 9 0 -3.554109 -0.918754 1.742606 3 9 0 -6.940539 -0.985303 -1.485659 4 8 0 -0.784113 0.303311 -1.225322 5 7 0 -2.199479 2.004272 0.782238 6 7 0 1.568152 -1.038734 0.239122 7 7 0 -1.991295 2.741565 -0.328084 8 7 0 -3.824361 3.467295 0.764411 9 7 0 8.693700 0.786776 -1.728507 10 6 0 -1.506141 -0.181083 -0.119018 11 6 0 -0.868129 -1.540055 0.288643 12 6 0 -1.384170 0.833187 1.043654 13 6 0 -2.976524 -0.398003 -0.489639 14 6 0 -0.782419 -2.491873 -0.907134 15 6 0 0.497504 -1.352340 0.898686 16 6 0 -3.934371 -0.761374 0.455049 17 6 0 -3.421653 -0.240916 -1.802850 18 6 0 2.667402 -0.934161 1.067762 19 6 0 -5.270291 -0.964698 0.156684 20 6 0 -4.753936 -0.436114 -2.156032 21 6 0 -3.301378 2.439531 1.411861 22 6 0 2.413737 -1.176006 2.390437 23 6 0 -5.653375 -0.794694 -1.165177 24 6 0 3.972000 -0.574261 0.481012 25 6 0 -2.989402 3.607828 -0.294029 26 6 0 5.156452 -0.667347 1.223892 27 6 0 4.031436 -0.129752 -0.846015 28 6 0 6.373280 -0.316152 0.661444 29 6 0 5.243946 0.222441 -1.419607 30 6 0 6.418303 0.131031 -0.664594 31 6 0 7.678720 0.494272 -1.254014 32 1 0 -1.521191 -1.971797 1.054362 33 1 0 -0.339214 1.142141 1.125816 34 1 0 -1.713631 0.407254 1.991255 35 1 0 -0.121855 -2.073017 -1.666946 36 1 0 -1.771671 -2.650002 -1.342605 37 1 0 -0.383963 -3.456947 -0.587153 38 1 0 -1.023638 1.239225 -1.344000 39 1 0 -2.696359 0.033121 -2.559917 40 1 0 -5.980225 -1.242354 0.925488 41 1 0 -5.096626 -0.315166 -3.176446 42 1 0 -3.668954 1.986828 2.322299 43 1 0 3.092687 -1.145328 3.229628 44 1 0 -3.111389 4.364565 -1.055525 45 1 0 5.134158 -1.028202 2.246417 46 1 0 3.113982 -0.062362 -1.418634 47 1 0 7.288021 -0.391338 1.238415 48 1 0 5.287285 0.568684 -2.446128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737549 4.679105 0.000000 4 O 4.533263 4.239684 6.295226 0.000000 5 N 4.974400 3.361757 6.046368 2.987779 0.000000 6 N 2.561299 5.339702 8.681908 3.078771 4.873387 7 N 5.886115 4.486434 6.302741 2.864857 1.348984 8 N 7.043140 4.501925 5.882092 4.817981 2.186549 9 N 9.345890 12.843920 15.736221 9.503467 11.244887 10 C 3.802849 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350595 2.386870 3.818165 12 C 3.569202 2.875147 6.370052 2.406053 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827083 14 C 3.953734 4.144646 6.366073 2.813237 5.007729 15 C 1.744949 4.161222 7.819482 2.982472 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281113 17 C 6.218363 3.612100 3.610717 2.754330 3.635554 18 C 2.535283 6.258023 9.941584 4.324642 5.692314 19 C 6.533480 2.337207 2.342529 4.862466 4.316942 20 C 7.371677 4.107542 2.352072 4.143967 4.595015 21 C 5.818013 3.383984 5.776556 4.225493 1.341662 22 C 1.715563 6.008415 10.127337 5.048598 5.829428 23 C 7.477917 3.588525 1.340086 4.991888 4.853456 24 C 3.981456 7.638889 11.095957 5.128579 6.695276 25 C 7.008519 4.995670 6.174812 4.080494 2.086557 26 C 4.699586 8.729613 12.400804 6.498549 7.838516 27 C 4.972450 8.053817 11.023853 4.849838 6.784509 28 C 6.074763 10.004254 13.502429 7.427779 8.882070 29 C 6.290034 9.418476 12.244373 6.031732 7.964146 30 C 6.756561 10.312403 13.430525 7.226264 8.936919 31 C 8.190392 11.711226 14.695765 8.465036 10.198296 32 H 2.790082 2.390677 6.065822 3.303992 4.042679 33 H 3.267972 3.868238 7.411025 2.535631 2.078918 34 H 3.213940 2.281992 6.430296 3.349803 2.061125 35 H 4.399210 4.973704 6.907273 2.506103 5.190309 36 H 4.819703 3.961418 5.432207 3.116262 5.134223 37 H 3.893090 4.681882 7.064348 3.834961 5.915762 38 H 5.159799 4.537323 6.322840 0.973340 2.547310 39 H 6.417858 4.489265 4.494917 2.347516 3.911819 40 H 6.950557 2.580395 2.608046 5.832207 4.985493 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674318 2.965070 5.834155 4.872592 2.128720 43 H 2.451874 6.814871 11.087162 6.080684 6.626969 44 H 7.964925 5.994915 6.593063 4.683890 3.127289 45 H 4.425599 8.703550 12.638375 6.989409 8.069817 46 H 4.903150 7.429017 10.097014 3.919979 6.111275 47 H 6.776312 10.866654 14.499148 8.468287 9.795902 48 H 7.116029 9.895868 12.363537 6.198602 8.278580 6 7 8 9 10 6 N 0.000000 7 N 5.223222 0.000000 8 N 7.046944 2.253966 0.000000 9 N 7.614295 10.952237 13.042304 0.000000 10 C 3.211713 2.970009 4.411945 10.371304 0.000000 11 C 2.487817 4.469242 5.834314 10.045477 1.555651 12 C 3.587138 2.427380 3.601533 10.452296 1.547716 13 C 4.647118 3.294491 4.151145 11.795449 1.531810 14 C 2.991772 5.402366 6.896315 10.060866 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534198 16 C 5.513738 4.081596 4.241397 12.908635 2.561756 17 C 5.450166 3.621609 4.528116 12.159089 2.551089 18 C 1.380554 6.096131 7.849066 6.862727 4.403865 19 C 6.839340 4.972243 4.701341 14.199107 3.854723 20 C 6.787393 4.590340 4.962832 13.509891 3.842218 21 C 6.098030 2.198852 1.322498 12.509013 3.526200 22 C 2.315602 6.491689 7.944688 7.762483 4.759482 23 C 7.360846 5.159136 5.023262 14.444963 4.320940 24 C 2.460230 6.870970 8.786225 5.387842 5.524912 25 C 6.530397 1.322039 1.355434 12.104170 4.072657 26 C 3.739465 8.069672 9.897545 4.831486 6.813956 27 C 2.841045 6.692234 8.788957 4.832756 5.585330 28 C 4.877473 8.960743 10.877361 3.508941 7.919131 29 C 4.225330 7.738612 9.875891 3.509230 6.886075 30 C 5.070406 8.811893 10.866687 2.596025 7.949332 31 C 6.474458 9.970800 12.051298 1.157967 9.279331 32 H 3.328552 4.934364 5.913746 10.940662 2.140959 33 H 3.029932 2.720543 4.205141 9.479820 2.159224 34 H 3.991359 3.302339 3.914611 11.058626 2.200556 35 H 2.749357 5.335500 7.093315 9.268022 2.809225 36 H 4.031434 5.490582 6.787811 11.021994 2.768255 37 H 3.215780 6.408759 7.849089 10.085427 3.494241 38 H 3.796413 2.055595 4.153763 9.735462 1.936663 39 H 5.212441 3.579646 4.910916 11.445204 2.724058 40 H 7.582252 5.775346 5.182131 15.049423 4.715371 41 H 7.523890 5.205752 5.608567 13.909849 4.717778 42 H 6.396947 3.226252 2.154750 13.064623 3.916328 43 H 3.358377 7.322031 8.671744 7.725767 5.769958 44 H 7.264286 2.101882 2.150719 12.353688 4.910884 45 H 4.092157 8.462345 10.132172 5.636001 7.099751 46 H 2.468006 5.925805 8.084849 5.652460 4.800899 47 H 5.842484 9.918402 11.772798 3.488052 8.900793 48 H 4.860690 7.885762 10.086209 3.488010 7.219987 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845123 4.493058 17 C 3.547194 3.661641 1.395470 3.582551 4.888082 18 C 3.670709 4.420332 5.879359 4.269419 2.216284 19 C 4.441563 4.372762 2.449539 4.858494 5.828232 20 C 4.721718 4.817098 2.436700 4.643150 6.143972 21 C 4.797857 2.528163 3.431157 6.003469 5.391952 22 C 3.914168 4.502752 6.160766 4.777121 2.434823 23 C 5.056455 5.074943 2.789130 5.164612 6.511821 24 C 4.939292 5.566510 7.018207 5.311185 3.584966 25 C 5.598214 3.473441 4.010625 6.515598 6.179348 26 C 6.158886 6.712959 8.315891 6.568132 4.720251 27 C 5.223230 5.816088 7.022141 5.362513 4.126424 28 C 7.353565 7.851439 9.420750 7.641873 5.971157 29 C 6.586499 7.097365 8.296139 6.629269 5.512090 30 C 7.536131 8.018086 9.411337 7.667388 6.300801 31 C 8.920028 9.355753 10.719825 8.979324 7.721007 32 H 1.095088 2.808350 2.641735 2.159566 2.117332 33 H 2.859157 1.092765 3.455017 4.187525 2.640856 34 H 2.721355 1.089914 2.897961 4.203897 3.029686 35 H 2.159931 4.169750 3.512955 1.090458 2.735955 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764323 3.749630 39 H 3.732506 3.917610 2.133169 3.573577 4.907362 40 H 5.160206 5.044359 3.426037 5.651282 6.478718 41 H 5.602444 5.736749 3.423540 5.338559 6.998337 42 H 4.941587 2.861129 3.751517 6.230576 5.525947 43 H 4.949067 5.360527 7.157288 5.826013 3.494441 44 H 6.457827 4.456508 4.797965 7.242710 7.037475 45 H 6.334218 6.884766 8.582909 6.862441 4.839422 46 H 4.577726 5.205597 6.170085 4.620184 3.725584 47 H 8.291224 8.760382 10.408992 8.610902 6.866590 48 H 7.057964 7.533714 8.547097 6.969707 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767391 0.000000 19 C 1.383852 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400289 4.187317 6.864877 4.128058 4.807194 22 C 6.649520 7.246366 1.368321 8.004910 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908627 7.745531 1.475053 9.256218 9.116745 25 C 4.532549 4.156466 7.381298 5.129677 4.788955 26 C 9.123761 9.106420 2.508174 10.485434 10.473449 27 C 8.096035 7.515079 2.483990 9.392798 8.887787 28 C 10.319326 10.100451 3.778964 11.672538 11.479003 29 C 9.419327 8.686436 3.763418 10.697812 10.046574 30 C 10.451212 9.912553 4.266726 11.768532 11.285608 31 C 11.805144 11.138222 5.704768 13.107080 12.500007 32 H 2.765454 3.843353 4.315226 3.984448 4.807868 33 H 4.122917 4.471169 3.654332 5.449174 5.722865 34 H 2.942330 4.211021 4.673936 4.230571 5.211018 35 H 4.556155 3.776735 4.068855 5.573185 4.937087 36 H 3.387587 2.956004 5.334730 4.162746 3.802219 37 H 4.577957 4.587846 4.291156 5.535413 5.539267 38 H 3.963753 2.855142 4.915687 5.014319 4.169086 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333119 4.694768 7.089107 3.995707 5.206081 43 H 7.564737 8.281330 2.213396 8.911510 9.543470 44 H 5.406883 4.676025 8.122762 5.876338 5.191877 45 H 9.247616 9.498330 2.735500 10.612425 10.840043 46 H 7.326567 6.549353 2.672384 8.578571 7.911231 47 H 11.255784 11.134138 4.655524 12.617848 12.511315 48 H 9.758320 8.770111 4.633547 10.981270 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757439 8.824176 0.000000 24 C 7.927891 2.536964 9.767619 0.000000 25 C 2.091006 7.699696 5.218989 8.157921 0.000000 26 C 9.012376 3.023582 11.071415 1.401236 9.323955 27 C 8.091315 3.766459 9.712856 1.400757 7.972851 28 C 10.087415 4.405309 12.173988 2.421843 10.196586 29 C 9.271206 4.947947 10.947644 2.421762 8.973059 30 C 10.203580 5.203663 12.117465 2.791817 10.036451 31 C 11.465316 6.617545 13.394554 4.229876 11.154579 32 H 4.770398 4.231080 4.835997 5.697104 5.925033 33 H 3.246453 3.814683 6.102482 4.684910 3.888324 34 H 2.643254 4.438605 5.189348 5.964110 4.134463 35 H 6.320721 4.867876 5.699438 4.860005 6.509971 36 H 5.985853 5.798785 4.305958 6.373699 6.460868 37 H 6.875742 4.679301 5.931981 5.331536 7.535600 38 H 3.771420 5.620935 5.059967 5.619235 3.252222 39 H 4.683148 7.216721 3.372613 7.354127 4.242482 40 H 4.579198 8.521095 2.162894 9.984523 5.827220 41 H 5.644806 9.388119 2.141289 9.781826 5.304583 42 H 1.081180 6.856186 4.882344 8.266420 3.151920 43 H 7.552454 1.079888 9.794430 2.941802 8.485308 44 H 3.135258 8.549830 5.752536 8.770824 1.080467 45 H 9.158599 2.728238 11.316553 2.161788 9.692206 46 H 7.445000 4.029835 8.801540 2.146367 7.210155 47 H 10.962631 5.069665 13.168891 3.406335 11.134053 48 H 9.599442 5.890126 11.099445 3.406529 9.075873 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151116 8.075780 7.530092 8.391201 33 H 5.786727 4.960686 6.884755 6.204572 7.063424 34 H 6.995831 6.429950 8.227384 7.750872 8.559099 35 H 6.180080 4.658330 7.120026 5.841415 6.973967 36 H 7.649622 6.346205 8.706509 7.581276 8.675801 37 H 6.462039 5.534707 7.555391 6.775267 7.690930 38 H 6.958635 5.260785 7.820192 6.349975 7.554613 39 H 8.744970 6.944581 9.631071 8.024001 9.310150 40 H 11.155503 10.227876 12.390991 11.559719 12.575295 41 H 11.163002 9.422675 12.094964 10.502520 11.794155 42 H 9.281106 8.591515 10.435930 9.826226 10.682615 43 H 2.917288 4.303895 4.247987 5.302273 5.277668 44 H 9.943494 8.441725 10.715225 9.332811 10.435069 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388718 3.331484 0.000000 34 H 9.937585 2.564115 1.782712 0.000000 35 H 8.222558 3.061683 4.264271 4.697652 0.000000 36 H 9.960131 2.503628 4.746091 4.523805 1.777639 37 H 9.003538 2.488680 4.907940 4.832003 1.774800 38 H 8.734649 4.038609 2.564733 3.506023 3.447964 39 H 10.467106 4.296944 4.513390 4.671070 3.444021 40 H 13.940333 4.520141 6.127556 4.696902 6.459970 41 H 12.944512 5.781686 6.577702 6.218656 5.487893 42 H 11.991140 4.678810 3.637614 2.535337 6.706588 43 H 6.619897 5.167466 4.629955 5.200459 5.930458 44 H 11.464947 6.865117 4.777784 5.186223 7.124156 45 H 4.587564 6.826788 5.993658 7.001275 6.635641 46 H 4.601497 5.589856 4.455291 5.929058 3.817727 47 H 2.673790 8.951757 7.780678 9.068310 8.134829 48 H 2.673132 8.066153 6.689180 8.290310 6.069967 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799587 0.000000 39 H 3.088049 4.628126 2.393979 0.000000 40 H 4.983738 6.205695 5.989705 4.955669 0.000000 41 H 4.457551 6.227714 4.728977 2.502537 4.297242 42 H 6.207366 6.992193 4.582396 5.347798 4.209592 43 H 6.843343 5.656722 6.599114 8.271676 9.361421 44 H 7.147126 8.296642 3.769571 4.604004 6.602436 45 H 7.949956 6.661650 7.480025 9.249014 11.194651 46 H 5.529129 4.944714 4.338156 5.922137 9.465299 47 H 9.687170 8.461088 8.855015 10.690900 13.299192 48 H 7.836234 7.198927 6.441433 8.002396 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.430331 7.506893 0.000000 44 H 5.508116 4.168238 9.338738 0.000000 45 H 11.601069 9.305426 2.268926 10.391045 0.000000 46 H 8.400470 8.012614 4.772799 7.647534 4.294946 47 H 13.148243 11.264359 4.704706 11.663126 2.461867 48 H 10.447017 10.245157 6.322049 9.320955 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9864550181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2277 86. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000609 -0.000003199 -0.000002080 2 9 0.000000400 -0.000002415 -0.000000349 3 9 -0.000000181 0.000001265 0.000000268 4 8 -0.000000269 0.000001437 0.000000627 5 7 0.000000185 -0.000001090 0.000003113 6 7 0.000000168 -0.000000154 -0.000001510 7 7 -0.000000148 0.000000133 0.000003773 8 7 -0.000000134 -0.000001299 0.000005003 9 7 -0.000000450 0.000002717 -0.000000576 10 6 -0.000000042 -0.000000055 0.000000216 11 6 0.000000133 -0.000000401 -0.000001643 12 6 0.000000014 -0.000001376 0.000001419 13 6 -0.000000049 0.000000413 -0.000000068 14 6 0.000000036 0.000000960 -0.000002852 15 6 0.000000389 -0.000001094 -0.000001398 16 6 -0.000000038 -0.000000921 0.000000049 17 6 -0.000000244 0.000001916 0.000000561 18 6 -0.000000092 -0.000001164 -0.000001738 19 6 0.000000294 -0.000000615 0.000000113 20 6 -0.000000470 0.000002230 0.000000530 21 6 0.000000005 -0.000002081 0.000003638 22 6 0.000000619 -0.000002802 -0.000001584 23 6 -0.000000205 0.000001020 -0.000000029 24 6 0.000000250 -0.000000288 -0.000001332 25 6 -0.000000515 0.000000201 0.000005274 26 6 0.000000429 -0.000001102 -0.000001651 27 6 -0.000000201 0.000001337 -0.000000961 28 6 0.000000020 -0.000000423 -0.000001264 29 6 -0.000000332 0.000002085 -0.000000629 30 6 -0.000000170 0.000001283 -0.000001063 31 6 -0.000000133 0.000002196 -0.000000776 32 1 0.000000363 -0.000001417 -0.000001999 33 1 0.000000138 -0.000001451 0.000001522 34 1 0.000000378 -0.000002560 0.000000942 35 1 -0.000000163 0.000002019 -0.000002378 36 1 -0.000000040 0.000001498 -0.000002784 37 1 0.000000132 0.000000688 -0.000004040 38 1 -0.000000377 0.000001542 0.000001823 39 1 -0.000000479 0.000002911 0.000000684 40 1 0.000000229 -0.000001613 -0.000000277 41 1 -0.000000588 0.000003481 0.000000689 42 1 0.000000314 -0.000003080 0.000003240 43 1 0.000000707 -0.000003743 -0.000001862 44 1 -0.000000513 0.000001023 0.000006030 45 1 0.000000498 -0.000002342 -0.000002137 46 1 -0.000000250 0.000001924 -0.000000551 47 1 0.000000286 -0.000000955 -0.000001753 48 1 -0.000000513 0.000003361 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006030 RMS 0.000001655 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 0.000000048 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= 3.73D-11 DEPred=-3.04D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.09166312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243798D-03 Quartic linear search produced a step of -0.80723. Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.218885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554409 2.612618 2 9 0 -3.554104 -0.918757 1.742606 3 9 0 -6.940544 -0.985283 -1.485648 4 8 0 -0.784115 0.303314 -1.225326 5 7 0 -2.199470 2.004269 0.782247 6 7 0 1.568150 -1.038734 0.239118 7 7 0 -1.991286 2.741569 -0.328072 8 7 0 -3.824361 3.467283 0.764419 9 7 0 8.693698 0.786789 -1.728500 10 6 0 -1.506140 -0.181083 -0.119021 11 6 0 -0.868130 -1.540058 0.288632 12 6 0 -1.384162 0.833182 1.043655 13 6 0 -2.976525 -0.397998 -0.489639 14 6 0 -0.782420 -2.491869 -0.907150 15 6 0 0.497503 -1.352350 0.898678 16 6 0 -3.934369 -0.761370 0.455051 17 6 0 -3.421657 -0.240903 -1.802847 18 6 0 2.667400 -0.934170 1.067759 19 6 0 -5.270291 -0.964689 0.156690 20 6 0 -4.753942 -0.436096 -2.156026 21 6 0 -3.301375 2.439519 1.411866 22 6 0 2.413735 -1.176033 2.390430 23 6 0 -5.653379 -0.794679 -1.165170 24 6 0 3.971999 -0.574264 0.481011 25 6 0 -2.989398 3.607825 -0.294016 26 6 0 5.156442 -0.667284 1.223914 27 6 0 4.031443 -0.129815 -0.846035 28 6 0 6.373270 -0.316087 0.661467 29 6 0 5.243953 0.222382 -1.419626 30 6 0 6.418301 0.131035 -0.664591 31 6 0 7.678718 0.494282 -1.254009 32 1 0 -1.521193 -1.971805 1.054348 33 1 0 -0.339206 1.142133 1.125813 34 1 0 -1.713619 0.407246 1.991256 35 1 0 -0.121851 -2.073012 -1.666957 36 1 0 -1.771672 -2.649990 -1.342627 37 1 0 -0.383972 -3.456948 -0.587174 38 1 0 -1.023636 1.239229 -1.343998 39 1 0 -2.696365 0.033135 -2.559915 40 1 0 -5.980224 -1.242346 0.925494 41 1 0 -5.096635 -0.315143 -3.176439 42 1 0 -3.668952 1.986810 2.322301 43 1 0 3.092686 -1.145372 3.229622 44 1 0 -3.111385 4.364565 -1.055510 45 1 0 5.134142 -1.028087 2.246457 46 1 0 3.113996 -0.062473 -1.418671 47 1 0 7.288004 -0.391221 1.238456 48 1 0 5.287298 0.568577 -2.446162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533271 4.239683 6.295226 0.000000 5 N 4.974408 3.361756 6.046367 2.987779 0.000000 6 N 2.561299 5.339696 8.681909 3.078772 4.873379 7 N 5.886124 4.486434 6.302742 2.864858 1.348984 8 N 7.043148 4.501915 5.882069 4.817975 2.186549 9 N 9.345892 12.843913 15.736223 9.503466 11.244875 10 C 3.802853 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350595 2.386870 3.818165 12 C 3.569210 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144649 6.366078 2.813234 5.007729 15 C 1.744948 4.161218 7.819481 2.982475 4.307448 16 C 5.222681 1.351728 3.585183 3.725765 3.281112 17 C 6.218365 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258016 9.941584 4.324645 5.692308 19 C 6.533477 2.337207 2.342529 4.862466 4.316941 20 C 7.371677 4.107542 2.352072 4.143966 4.595014 21 C 5.818020 3.383974 5.776539 4.225488 1.341662 22 C 1.715563 6.008409 10.127335 5.048604 5.829429 23 C 7.477915 3.588525 1.340086 4.991888 4.853455 24 C 3.981456 7.638882 11.095957 5.128581 6.695267 25 C 7.008528 4.995665 6.174802 4.080491 2.086557 26 C 4.699586 8.729598 12.400803 6.498542 7.838476 27 C 4.972452 8.053820 11.023857 4.849851 6.784533 28 C 6.074762 10.004240 13.502428 7.427772 8.882033 29 C 6.290037 9.418477 12.244378 6.031741 7.964164 30 C 6.756562 10.312397 13.430527 7.226264 8.936908 31 C 8.190393 11.711220 14.695768 8.465035 10.198284 32 H 2.790081 2.390676 6.065819 3.303992 4.042680 33 H 3.267986 3.868239 7.411025 2.535629 2.078918 34 H 3.213942 2.281994 6.430299 3.349803 2.061126 35 H 4.399204 4.973709 6.907286 2.506104 5.190311 36 H 4.819701 3.961426 5.432214 3.116253 5.134221 37 H 3.893085 4.681883 7.064349 3.834960 5.915762 38 H 5.159807 4.537322 6.322841 0.973340 2.547310 39 H 6.417861 4.489265 4.494917 2.347515 3.911819 40 H 6.950553 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426272 42 H 5.674324 2.965056 5.834134 4.872587 2.128720 43 H 2.451873 6.814865 11.087159 6.080693 6.626975 44 H 7.964934 5.994910 6.593053 4.683886 3.127289 45 H 4.425598 8.703530 12.638374 6.989397 8.069756 46 H 4.903153 7.429028 10.097022 3.920007 6.111333 47 H 6.776311 10.866635 14.499145 8.468276 9.795849 48 H 7.116032 9.895875 12.363543 6.198618 8.278619 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952225 13.042296 0.000000 10 C 3.211711 2.970010 4.411938 10.371301 0.000000 11 C 2.487818 4.469243 5.834308 10.045476 1.555651 12 C 3.587129 2.427380 3.601532 10.452285 1.547717 13 C 4.647117 3.294493 4.151131 11.795448 1.531810 14 C 2.991774 5.402366 6.896307 10.060866 2.546497 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513735 4.081598 4.241382 12.908632 2.561756 17 C 5.450168 3.621611 4.528098 12.159091 2.551089 18 C 1.380554 6.096126 7.849062 6.862728 4.403864 19 C 6.839339 4.972245 4.701322 14.199106 3.854723 20 C 6.787395 4.590342 4.962811 13.509894 3.842218 21 C 6.098021 2.198852 1.322498 12.509004 3.526194 22 C 2.315602 6.491692 7.944693 7.762486 4.759484 23 C 7.360847 5.159138 5.023240 14.444964 4.320940 24 C 2.460230 6.870962 8.786219 5.387843 5.524910 25 C 6.530390 1.322039 1.355434 12.104161 4.072653 26 C 3.739470 8.069631 9.897505 4.831486 6.813946 27 C 2.841039 6.692263 8.788989 4.832756 5.585338 28 C 4.877476 8.960705 10.877323 3.508941 7.919121 29 C 4.225325 7.738635 9.875918 3.509230 6.886081 30 C 5.070406 8.811883 10.866681 2.596025 7.949329 31 C 6.474458 9.970789 12.051291 1.157967 9.279328 32 H 3.328553 4.934365 5.913740 10.940662 2.140959 33 H 3.029920 2.720541 4.205144 9.479806 2.159224 34 H 3.991347 3.302339 3.914612 11.058611 2.200556 35 H 2.749356 5.335503 7.093310 9.268018 2.809227 36 H 4.031435 5.490579 6.787798 11.021992 2.768252 37 H 3.215788 6.408760 7.849080 10.085436 3.494241 38 H 3.796410 2.055596 4.153758 9.735457 1.936663 39 H 5.212445 3.579648 4.910901 11.445208 2.724058 40 H 7.582250 5.775347 5.182113 15.049420 4.715371 41 H 7.523893 5.205754 5.608546 13.909854 4.717778 42 H 6.396937 3.226252 2.154750 13.064615 3.916321 43 H 3.358377 7.322039 8.671756 7.725772 5.769962 44 H 7.264279 2.101882 2.150719 12.353679 4.910880 45 H 4.092166 8.462283 10.132106 5.636000 7.099736 46 H 2.467993 5.925872 8.084916 5.652460 4.800918 47 H 5.842489 9.918346 11.772740 3.488053 8.900778 48 H 4.860683 7.885809 10.086261 3.488010 7.219998 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845127 4.493056 17 C 3.547195 3.661641 1.395470 3.582553 4.888084 18 C 3.670710 4.420325 5.879359 4.269420 2.216284 19 C 4.441563 4.372762 2.449539 4.858499 5.828231 20 C 4.721718 4.817099 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431145 6.003462 5.391948 22 C 3.914168 4.502752 6.160766 4.777120 2.434822 23 C 5.056455 5.074943 2.789130 5.164617 6.511821 24 C 4.939293 5.566501 7.018206 5.311187 3.584967 25 C 5.598211 3.473441 4.010618 6.515593 6.179347 26 C 6.158892 6.712927 8.315884 6.568153 4.720255 27 C 5.223224 5.816104 7.022147 5.362492 4.126421 28 C 7.353569 7.851410 9.420744 7.641891 5.971160 29 C 6.586493 7.097376 8.296144 6.629251 5.512087 30 C 7.536130 8.018076 9.411336 7.667389 6.300801 31 C 8.920027 9.355742 10.719824 8.979324 7.721008 32 H 1.095088 2.808352 2.641733 2.159566 2.117331 33 H 2.859158 1.092765 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897963 4.203898 3.029680 35 H 2.159931 4.169749 3.512963 1.090458 2.735953 36 H 2.170102 4.239928 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722882 38 H 3.227089 2.448620 2.687790 3.764321 3.749632 39 H 3.732506 3.917610 2.133169 3.573578 4.907364 40 H 5.160207 5.044360 3.426038 5.651288 6.478716 41 H 5.602445 5.736749 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751503 6.230569 5.525942 43 H 4.949067 5.360531 7.157289 5.826010 3.494441 44 H 6.457824 4.456508 4.797959 7.242705 7.037474 45 H 6.334229 6.884718 8.582899 6.862478 4.839430 46 H 4.577714 5.205639 6.170099 4.620139 3.725577 47 H 8.291230 8.760341 10.408982 8.610929 6.866595 48 H 7.057955 7.533739 8.547106 6.969675 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767393 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400275 4.187304 6.864872 4.128042 4.807179 22 C 6.649517 7.246368 1.368321 8.004906 8.520174 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908624 7.745533 1.475053 9.256216 9.116748 25 C 4.532543 4.156457 7.381295 5.129669 4.788945 26 C 9.123752 9.106419 2.508175 10.485427 10.473450 27 C 8.096039 7.515087 2.483990 9.392802 8.887793 28 C 10.319317 10.100450 3.778964 11.672532 11.479003 29 C 9.419331 8.686443 3.763419 10.697815 10.046580 30 C 10.451209 9.912555 4.266727 11.768530 11.285612 31 C 11.805141 11.138224 5.704769 13.107078 12.500010 32 H 2.765452 3.843351 4.315227 3.984445 4.807865 33 H 4.122917 4.471168 3.654324 5.449174 5.722864 34 H 2.942333 4.211023 4.673925 4.230574 5.211021 35 H 4.556163 3.776746 4.068852 5.573195 4.937099 36 H 3.387594 2.956003 5.334731 4.162754 3.802220 37 H 4.577957 4.587846 4.291163 5.535413 5.539267 38 H 3.963754 2.855142 4.915688 5.014319 4.169087 39 H 3.354686 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400266 1.083194 42 H 3.333101 4.694753 7.089102 3.995686 5.206063 43 H 7.564734 8.281333 2.213397 8.911506 9.543471 44 H 5.406877 4.676016 8.122760 5.876330 5.191867 45 H 9.247604 9.498327 2.735501 10.612416 10.840042 46 H 7.326578 6.549366 2.672384 8.578580 7.911241 47 H 11.255771 11.134134 4.655525 12.617839 12.511314 48 H 9.758327 8.770121 4.633547 10.981277 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757423 8.824175 0.000000 24 C 7.927884 2.536965 9.767620 0.000000 25 C 2.091005 7.699702 5.218979 8.157915 0.000000 26 C 9.012337 3.023578 11.071413 1.401236 9.323914 27 C 8.091342 3.766465 9.712861 1.400757 7.972884 28 C 10.087379 4.405307 12.173986 2.421843 10.196547 29 C 9.271229 4.947952 10.947648 2.421763 8.973087 30 C 10.203572 5.203665 12.117466 2.791818 10.036443 31 C 11.465308 6.617547 13.394555 4.229876 11.154570 32 H 4.770392 4.231079 4.835995 5.697104 5.925030 33 H 3.246457 3.814687 6.102481 4.684898 3.888325 34 H 2.643255 4.438600 5.189350 5.964097 4.134464 35 H 6.320717 4.867870 5.699450 4.860002 6.509970 36 H 5.985844 5.798784 4.305964 6.373700 6.460858 37 H 6.875734 4.679301 5.931982 5.331544 7.535596 38 H 3.771416 5.620941 5.059968 5.619234 3.252219 39 H 4.683137 7.216726 3.372613 7.354131 4.242474 40 H 4.579183 8.521091 2.162894 9.984520 5.827213 41 H 5.644791 9.388121 2.141289 9.781830 5.304572 42 H 1.081180 6.856188 4.882323 8.266413 3.151920 43 H 7.552463 1.079887 9.794429 2.941805 8.485320 44 H 3.135258 8.549836 5.752526 8.770819 1.080467 45 H 9.158536 2.728229 11.316550 2.161789 9.692141 46 H 7.445058 4.029843 8.801549 2.146367 7.210226 47 H 10.962577 5.069661 13.168887 3.406335 11.133994 48 H 9.599485 5.890132 11.099452 3.406530 9.075927 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075785 7.530087 8.391201 33 H 5.786688 4.960706 6.884718 6.204584 7.063410 34 H 6.995796 6.429960 8.227352 7.750877 8.559085 35 H 6.180096 4.658302 7.120038 5.841392 6.973963 36 H 7.649641 6.346182 8.706525 7.581256 8.675799 37 H 6.462077 5.534683 7.555424 6.775248 7.690938 38 H 6.958616 5.260806 7.820174 6.349990 7.554609 39 H 8.744971 6.944591 9.631072 8.024009 9.310155 40 H 11.155495 10.227879 12.390984 11.559722 12.575292 41 H 11.163005 9.422682 12.094967 10.502527 11.794160 42 H 9.281069 8.591539 10.435896 9.826246 10.682608 43 H 2.917280 4.303905 4.247984 5.302283 5.277673 44 H 9.943452 8.441761 10.715185 9.332842 10.435062 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388704 3.331488 0.000000 34 H 9.937571 2.564119 1.782712 0.000000 35 H 8.222554 3.061683 4.264266 4.697652 0.000000 36 H 9.960129 2.503630 4.746088 4.523808 1.777639 37 H 9.003546 2.488678 4.907940 4.832003 1.774801 38 H 8.734644 4.038609 2.564729 3.506022 3.447965 39 H 10.467110 4.296942 4.513388 4.671072 3.444031 40 H 13.940330 4.520140 6.127557 4.696905 6.459980 41 H 12.944518 5.781684 6.577701 6.218658 5.487906 42 H 11.991132 4.678803 3.637619 2.535339 6.706583 43 H 6.619902 5.167465 4.629964 5.200455 5.930452 44 H 11.464939 6.865114 4.777784 5.186223 7.124155 45 H 4.587563 6.826802 5.993600 7.001224 6.635672 46 H 4.601497 5.589844 4.455343 5.929090 3.817672 47 H 2.673790 8.951765 7.780629 9.068267 8.134851 48 H 2.673132 8.066143 6.689209 8.290329 6.069930 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799587 0.000000 39 H 3.088042 4.628126 2.393980 0.000000 40 H 4.983748 6.205696 5.989705 4.955669 0.000000 41 H 4.457550 6.227714 4.728977 2.502537 4.297242 42 H 6.207357 6.992184 4.582392 5.347785 4.209572 43 H 6.843341 5.656719 6.599123 8.271682 9.361415 44 H 7.147115 8.296637 3.769568 4.603995 6.602429 45 H 7.949991 6.661712 7.479995 9.249014 11.194641 46 H 5.529085 4.944656 4.338204 5.922152 9.465308 47 H 9.687195 8.461135 8.854987 10.690899 13.299181 48 H 7.836199 7.198888 6.441462 8.002407 11.899772 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430334 7.506899 0.000000 44 H 5.508105 4.168238 9.338750 0.000000 45 H 11.601073 9.305366 2.268902 10.390977 0.000000 46 H 8.400479 8.012666 4.772814 7.647610 4.294946 47 H 13.148245 11.264308 4.704698 11.663064 2.461866 48 H 10.447025 10.245196 6.322062 9.321015 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869279239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-35608.chk" B after Tr= 0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1621 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000583 -0.000003168 -0.000001989 2 9 0.000000385 -0.000002436 -0.000000311 3 9 -0.000000213 0.000001264 0.000000220 4 8 -0.000000238 0.000001431 0.000000633 5 7 -0.000000052 -0.000001223 0.000003001 6 7 0.000000023 -0.000000384 -0.000001463 7 7 -0.000000225 0.000000172 0.000003800 8 7 -0.000000079 -0.000001273 0.000005093 9 7 -0.000000398 0.000002731 -0.000000596 10 6 -0.000000021 -0.000000020 0.000000213 11 6 0.000000157 -0.000000383 -0.000001586 12 6 0.000000192 -0.000001405 0.000001417 13 6 -0.000000112 0.000000379 0.000000135 14 6 0.000000025 0.000000996 -0.000002804 15 6 0.000000390 -0.000001037 -0.000001648 16 6 0.000000162 -0.000000859 -0.000000090 17 6 -0.000000313 0.000001921 0.000000497 18 6 0.000000153 -0.000001181 -0.000001611 19 6 0.000000109 -0.000000629 -0.000000051 20 6 -0.000000378 0.000002256 0.000000470 21 6 0.000000111 -0.000001952 0.000003693 22 6 0.000000513 -0.000002671 -0.000001634 23 6 -0.000000177 0.000000972 0.000000223 24 6 0.000000158 -0.000000288 -0.000001344 25 6 -0.000000432 0.000000175 0.000005170 26 6 0.000000463 -0.000001199 -0.000001690 27 6 -0.000000135 0.000001488 -0.000000966 28 6 0.000000128 -0.000000316 -0.000001655 29 6 -0.000000134 0.000002099 -0.000000491 30 6 -0.000000046 0.000001298 -0.000001008 31 6 -0.000000524 0.000002054 -0.000000625 32 1 0.000000356 -0.000001414 -0.000002010 33 1 0.000000116 -0.000001436 0.000001589 34 1 0.000000334 -0.000002581 0.000000913 35 1 -0.000000170 0.000002012 -0.000002399 36 1 -0.000000045 0.000001476 -0.000002786 37 1 0.000000152 0.000000675 -0.000004057 38 1 -0.000000375 0.000001546 0.000001812 39 1 -0.000000486 0.000002921 0.000000677 40 1 0.000000270 -0.000001618 -0.000000257 41 1 -0.000000592 0.000003482 0.000000691 42 1 0.000000283 -0.000003131 0.000003216 43 1 0.000000722 -0.000003700 -0.000001853 44 1 -0.000000532 0.000001033 0.000006051 45 1 0.000000496 -0.000002417 -0.000002113 46 1 -0.000000285 0.000001967 -0.000000543 47 1 0.000000229 -0.000001018 -0.000001761 48 1 -0.000000547 0.000003390 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001655 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 0.000000046 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= -1.68D-11 DEPred=-2.22D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.20531401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40448 0.59552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 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3.13853 D97 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12009 D105 3.13496 0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 -0.00000 0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.950866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554385 2.612627 2 9 0 -3.554109 -0.918756 1.742605 3 9 0 -6.940538 -0.985293 -1.485661 4 8 0 -0.784112 0.303315 -1.225320 5 7 0 -2.199477 2.004270 0.782245 6 7 0 1.568151 -1.038735 0.239121 7 7 0 -1.991292 2.741567 -0.328074 8 7 0 -3.824367 3.467285 0.764415 9 7 0 8.693699 0.786776 -1.728509 10 6 0 -1.506140 -0.181082 -0.119017 11 6 0 -0.868129 -1.540055 0.288640 12 6 0 -1.384168 0.833185 1.043658 13 6 0 -2.976523 -0.398000 -0.489639 14 6 0 -0.782419 -2.491870 -0.907139 15 6 0 0.497504 -1.352343 0.898685 16 6 0 -3.934371 -0.761372 0.455048 17 6 0 -3.421651 -0.240908 -1.802849 18 6 0 2.667401 -0.934164 1.067761 19 6 0 -5.270291 -0.964694 0.156683 20 6 0 -4.753935 -0.436104 -2.156032 21 6 0 -3.301382 2.439522 1.411864 22 6 0 2.413737 -1.176012 2.390435 23 6 0 -5.653375 -0.794686 -1.165179 24 6 0 3.972000 -0.574262 0.481011 25 6 0 -2.989404 3.607825 -0.294020 26 6 0 5.156448 -0.667320 1.223900 27 6 0 4.031439 -0.129781 -0.846025 28 6 0 6.373276 -0.316125 0.661452 29 6 0 5.243949 0.222412 -1.419618 30 6 0 6.418303 0.131030 -0.664595 31 6 0 7.678719 0.494272 -1.254016 32 1 0 -1.521191 -1.971800 1.054358 33 1 0 -0.339212 1.142138 1.125819 34 1 0 -1.713628 0.407250 1.991259 35 1 0 -0.121854 -2.073014 -1.666949 36 1 0 -1.771671 -2.649997 -1.342612 37 1 0 -0.383965 -3.456946 -0.587160 38 1 0 -1.023637 1.239229 -1.343995 39 1 0 -2.696357 0.033130 -2.559915 40 1 0 -5.980226 -1.242351 0.925485 41 1 0 -5.096625 -0.315152 -3.176446 42 1 0 -3.668959 1.986814 2.322300 43 1 0 3.092687 -1.145338 3.229627 44 1 0 -3.111391 4.364563 -1.055515 45 1 0 5.134152 -1.028151 2.246433 46 1 0 3.113988 -0.062412 -1.418651 47 1 0 7.288014 -0.391288 1.238430 48 1 0 5.287291 0.568633 -2.446146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533263 4.239684 6.295226 0.000000 5 N 4.974400 3.361756 6.046366 2.987780 0.000000 6 N 2.561299 5.339702 8.681908 3.078770 4.873386 7 N 5.886115 4.486433 6.302740 2.864858 1.348984 8 N 7.043141 4.501917 5.882075 4.817978 2.186549 9 N 9.345891 12.843920 15.736219 9.503465 11.244887 10 C 3.802849 2.864259 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818164 12 C 3.569202 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953734 4.144647 6.366074 2.813237 5.007729 15 C 1.744948 4.161222 7.819482 2.982472 4.307449 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218363 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258023 9.941583 4.324641 5.692312 19 C 6.533481 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595014 21 C 5.818013 3.383976 5.776544 4.225490 1.341662 22 C 1.715563 6.008415 10.127337 5.048597 5.829426 23 C 7.477918 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638889 11.095956 5.128577 6.695275 25 C 7.008519 4.995665 6.174803 4.080493 2.086557 26 C 4.699586 8.729610 12.400803 6.498544 7.838501 27 C 4.972451 8.053821 11.023852 4.849842 6.784523 28 C 6.074762 10.004251 13.502427 7.427774 8.882057 29 C 6.290035 9.418479 12.244372 6.031734 7.964159 30 C 6.756561 10.312403 13.430523 7.226263 8.936918 31 C 8.190392 11.711226 14.695763 8.465034 10.198295 32 H 2.790083 2.390677 6.065823 3.303992 4.042679 33 H 3.267974 3.868239 7.411025 2.535629 2.078918 34 H 3.213938 2.281993 6.430298 3.349803 2.061125 35 H 4.399208 4.973705 6.907276 2.506104 5.190310 36 H 4.819703 3.961419 5.432209 3.116260 5.134222 37 H 3.893090 4.681883 7.064349 3.834961 5.915762 38 H 5.159799 4.537322 6.322839 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347515 3.911818 40 H 6.950559 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426272 42 H 5.674319 2.965060 5.834142 4.872589 2.128720 43 H 2.451873 6.814872 11.087162 6.080684 6.626968 44 H 7.964925 5.994910 6.593053 4.683888 3.127289 45 H 4.425598 8.703545 12.638375 6.989401 8.069792 46 H 4.903151 7.429024 10.097014 3.919990 6.111304 47 H 6.776311 10.866649 14.499146 8.468280 9.795882 48 H 7.116031 9.895873 12.363536 6.198608 8.278602 6 7 8 9 10 6 N 0.000000 7 N 5.223221 0.000000 8 N 7.046944 2.253966 0.000000 9 N 7.614295 10.952236 13.042308 0.000000 10 C 3.211713 2.970010 4.411940 10.371303 0.000000 11 C 2.487817 4.469243 5.834310 10.045476 1.555651 12 C 3.587137 2.427380 3.601532 10.452295 1.547717 13 C 4.647118 3.294491 4.151135 11.795448 1.531810 14 C 2.991771 5.402366 6.896309 10.060864 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513738 4.081596 4.241386 12.908634 2.561756 17 C 5.450165 3.621609 4.528104 12.159086 2.551089 18 C 1.380554 6.096129 7.849066 6.862727 4.403864 19 C 6.839340 4.972243 4.701327 14.199106 3.854723 20 C 6.787392 4.590339 4.962817 13.509888 3.842218 21 C 6.098029 2.198852 1.322498 12.509016 3.526196 22 C 2.315602 6.491687 7.944689 7.762484 4.759482 23 C 7.360846 5.159136 5.023246 14.444961 4.320940 24 C 2.460231 6.870968 8.786226 5.387842 5.524911 25 C 6.530396 1.322039 1.355434 12.104172 4.072654 26 C 3.739467 8.069655 9.897532 4.831486 6.813952 27 C 2.841043 6.692250 8.788976 4.832755 5.585334 28 C 4.877474 8.960729 10.877350 3.508941 7.919127 29 C 4.225328 7.738626 9.875909 3.509230 6.886078 30 C 5.070406 8.811892 10.866690 2.596025 7.949331 31 C 6.474458 9.970799 12.051302 1.157967 9.279330 32 H 3.328552 4.934364 5.913741 10.940662 2.140959 33 H 3.029930 2.720542 4.205143 9.479819 2.159224 34 H 3.991357 3.302339 3.914612 11.058624 2.200556 35 H 2.749355 5.335502 7.093310 9.268018 2.809225 36 H 4.031433 5.490582 6.787803 11.021991 2.768254 37 H 3.215780 6.408760 7.849083 10.085427 3.494241 38 H 3.796412 2.055596 4.153760 9.735460 1.936663 39 H 5.212440 3.579646 4.910907 11.445200 2.724057 40 H 7.582252 5.775345 5.182117 15.049422 4.715371 41 H 7.523889 5.205751 5.608552 13.909845 4.717778 42 H 6.396946 3.226252 2.154750 13.064627 3.916324 43 H 3.358377 7.322030 8.671747 7.725769 5.769958 44 H 7.264285 2.101882 2.150719 12.353690 4.910881 45 H 4.092161 8.462318 10.132147 5.636000 7.099744 46 H 2.468001 5.925838 8.084882 5.652460 4.800908 47 H 5.842486 9.918380 11.772778 3.488053 8.900786 48 H 4.860688 7.885787 10.086238 3.488009 7.219993 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493058 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441563 4.372762 2.449539 4.858495 5.828233 20 C 4.721718 4.817099 2.436700 4.643151 6.143973 21 C 4.797853 2.528162 3.431149 6.003464 5.391950 22 C 3.914168 4.502750 6.160766 4.777121 2.434823 23 C 5.056456 5.074943 2.789130 5.164613 6.511822 24 C 4.939292 5.566508 7.018206 5.311184 3.584966 25 C 5.598212 3.473441 4.010619 6.515595 6.179348 26 C 6.158888 6.712947 8.315887 6.568139 4.720253 27 C 5.223227 5.816098 7.022143 5.362502 4.126423 28 C 7.353567 7.851429 9.420747 7.641879 5.971158 29 C 6.586496 7.097373 8.296140 6.629259 5.512089 30 C 7.536130 8.018086 9.411336 7.667387 6.300801 31 C 8.920027 9.355752 10.719824 8.979322 7.721008 32 H 1.095088 2.808350 2.641735 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721355 1.089914 2.897963 4.203897 3.029684 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764323 3.749630 39 H 3.732506 3.917610 2.133169 3.573578 4.907362 40 H 5.160207 5.044359 3.426037 5.651283 6.478719 41 H 5.602445 5.736749 3.423540 5.338561 6.998338 42 H 4.941582 2.861129 3.751508 6.230570 5.525945 43 H 4.949067 5.360526 7.157288 5.826013 3.494441 44 H 6.457825 4.456508 4.797960 7.242708 7.037474 45 H 6.334223 6.884747 8.582904 6.862456 4.839425 46 H 4.577721 5.205619 6.170090 4.620162 3.725581 47 H 8.291227 8.760366 10.408987 8.610912 6.866592 48 H 7.057960 7.533729 8.547100 6.969691 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400279 4.187308 6.864877 4.128047 4.807184 22 C 6.649520 7.246365 1.368321 8.004910 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908627 7.745529 1.475054 9.256218 9.116744 25 C 4.532543 4.156459 7.381298 5.129669 4.788947 26 C 9.123759 9.106417 2.508175 10.485432 10.473447 27 C 8.096037 7.515079 2.483990 9.392799 8.887786 28 C 10.319323 10.100448 3.778964 11.672536 11.479000 29 C 9.419329 8.686436 3.763419 10.697812 10.046573 30 C 10.451212 9.912550 4.266727 11.768531 11.285606 31 C 11.805143 11.138220 5.704768 13.107079 12.500005 32 H 2.765455 3.843354 4.315226 3.984448 4.807869 33 H 4.122917 4.471168 3.654330 5.449174 5.722864 34 H 2.942332 4.211022 4.673933 4.230573 5.211020 35 H 4.556156 3.776737 4.068852 5.573187 4.937089 36 H 3.387588 2.956004 5.334730 4.162748 3.802220 37 H 4.577957 4.587847 4.291157 5.535413 5.539268 38 H 3.963753 2.855140 4.915686 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333107 4.694759 7.089108 3.995693 5.206070 43 H 7.564738 8.281329 2.213397 8.911511 9.543470 44 H 5.406877 4.676017 8.122762 5.876330 5.191868 45 H 9.247613 9.498327 2.735500 10.612423 10.840041 46 H 7.326572 6.549355 2.672384 8.578574 7.911232 47 H 11.255780 11.134134 4.655524 12.617845 12.511312 48 H 9.758323 8.770112 4.633547 10.981272 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757428 8.824176 0.000000 24 C 7.927892 2.536965 9.767618 0.000000 25 C 2.091005 7.699696 5.218980 8.157921 0.000000 26 C 9.012363 3.023580 11.071413 1.401236 9.323940 27 C 8.091331 3.766462 9.712856 1.400757 7.972869 28 C 10.087404 4.405308 12.173986 2.421843 10.196573 29 C 9.271222 4.947949 10.947643 2.421763 8.973076 30 C 10.203582 5.203664 12.117464 2.791818 10.036452 31 C 11.465319 6.617546 13.394552 4.229876 11.154580 32 H 4.770393 4.231080 4.835998 5.697104 5.925030 33 H 3.246456 3.814682 6.102481 4.684908 3.888325 34 H 2.643254 4.438603 5.189350 5.964107 4.134463 35 H 6.320717 4.867874 5.699440 4.860002 6.509970 36 H 5.985846 5.798785 4.305959 6.373698 6.460863 37 H 6.875737 4.679302 5.931982 5.331537 7.535598 38 H 3.771417 5.620934 5.059966 5.619233 3.252220 39 H 4.683141 7.216720 3.372613 7.354124 4.242476 40 H 4.579187 8.521096 2.162894 9.984523 5.827213 41 H 5.644796 9.388119 2.141289 9.781824 5.304574 42 H 1.081180 6.856187 4.882331 8.266421 3.151920 43 H 7.552456 1.079888 9.794431 2.941804 8.485310 44 H 3.135258 8.549830 5.752527 8.770824 1.080467 45 H 9.158575 2.728234 11.316552 2.161789 9.692180 46 H 7.445030 4.029838 8.801541 2.146367 7.210190 47 H 10.962613 5.069664 13.168888 3.406335 11.134031 48 H 9.599467 5.890128 11.099445 3.406529 9.075903 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805974 6.151113 8.075782 7.530090 8.391201 33 H 5.786713 4.960700 6.884742 6.204582 7.063422 34 H 6.995819 6.429959 8.227373 7.750879 8.559097 35 H 6.180086 4.658316 7.120030 5.841403 6.973963 36 H 7.649629 6.346193 8.706515 7.581266 8.675798 37 H 6.462054 5.534694 7.555402 6.775255 7.690931 38 H 6.958625 5.260794 7.820183 6.349982 7.554611 39 H 8.744967 6.944581 9.631067 8.024000 9.310147 40 H 11.155502 10.227878 12.390990 11.559721 12.575295 41 H 11.163000 9.422673 12.094961 10.502518 11.794152 42 H 9.281095 8.591530 10.435921 9.826241 10.682618 43 H 2.917285 4.303899 4.247985 5.302277 5.277670 44 H 9.943478 8.441744 10.715211 9.332829 10.435070 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388717 3.331485 0.000000 34 H 9.937583 2.564116 1.782712 0.000000 35 H 8.222555 3.061683 4.264270 4.697652 0.000000 36 H 9.960128 2.503629 4.746091 4.523806 1.777639 37 H 9.003538 2.488679 4.907940 4.832003 1.774801 38 H 8.734647 4.038609 2.564732 3.506023 3.447965 39 H 10.467103 4.296944 4.513388 4.671071 3.444024 40 H 13.940332 4.520143 6.127557 4.696905 6.459972 41 H 12.944509 5.781687 6.577701 6.218658 5.487896 42 H 11.991144 4.678804 3.637617 2.535337 6.706584 43 H 6.619899 5.167466 4.629955 5.200456 5.930456 44 H 11.464949 6.865115 4.777784 5.186223 7.124155 45 H 4.587563 6.826794 5.993634 7.001255 6.635654 46 H 4.601497 5.589851 4.455319 5.929076 3.817701 47 H 2.673790 8.951760 7.780660 9.068295 8.134837 48 H 2.673132 8.066149 6.689199 8.290323 6.069949 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088048 4.628126 2.393978 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502537 4.297242 42 H 6.207359 6.992187 4.582394 5.347790 4.209579 43 H 6.843343 5.656722 6.599114 8.271676 9.361422 44 H 7.147121 8.296639 3.769570 4.603997 6.602429 45 H 7.949970 6.661675 7.480010 9.249010 11.194650 46 H 5.529109 4.944686 4.338177 5.922139 9.465303 47 H 9.687179 8.461106 8.855002 10.690895 13.299189 48 H 7.836217 7.198907 6.441447 8.002396 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430331 7.506896 0.000000 44 H 5.508107 4.168238 9.338739 0.000000 45 H 11.601068 9.305404 2.268916 10.391016 0.000000 46 H 8.400469 8.012642 4.772805 7.647570 4.294946 47 H 13.148240 11.264343 4.704702 11.663102 2.461867 48 H 10.447014 10.245181 6.322055 9.320987 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868197087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3458 2659. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000611 -0.000003161 -0.000001951 2 9 0.000000394 -0.000002422 -0.000000372 3 9 -0.000000207 0.000001267 0.000000241 4 8 -0.000000261 0.000001426 0.000000630 5 7 0.000000050 -0.000001132 0.000002987 6 7 0.000000148 -0.000000127 -0.000001445 7 7 -0.000000270 0.000000234 0.000003818 8 7 -0.000000132 -0.000001257 0.000005052 9 7 -0.000000388 0.000002759 -0.000000587 10 6 -0.000000014 0.000000011 0.000000156 11 6 0.000000171 -0.000000469 -0.000001621 12 6 0.000000098 -0.000001388 0.000001401 13 6 -0.000000052 0.000000355 0.000000181 14 6 0.000000010 0.000001022 -0.000002793 15 6 0.000000278 -0.000001116 -0.000001604 16 6 0.000000104 -0.000000901 -0.000000003 17 6 -0.000000326 0.000001922 0.000000457 18 6 0.000000236 -0.000001139 -0.000001569 19 6 0.000000144 -0.000000609 -0.000000028 20 6 -0.000000401 0.000002251 0.000000493 21 6 0.000000043 -0.000002010 0.000003742 22 6 0.000000578 -0.000002777 -0.000001790 23 6 -0.000000169 0.000000988 0.000000163 24 6 0.000000158 -0.000000302 -0.000001331 25 6 -0.000000334 0.000000110 0.000005129 26 6 0.000000276 -0.000001123 -0.000001678 27 6 -0.000000167 0.000001304 -0.000000817 28 6 0.000000129 -0.000000343 -0.000001447 29 6 -0.000000292 0.000002106 -0.000000633 30 6 -0.000000157 0.000001281 -0.000000977 31 6 -0.000000262 0.000002107 -0.000000753 32 1 0.000000337 -0.000001425 -0.000002013 33 1 0.000000131 -0.000001423 0.000001563 34 1 0.000000350 -0.000002594 0.000000952 35 1 -0.000000163 0.000002013 -0.000002401 36 1 -0.000000062 0.000001489 -0.000002794 37 1 0.000000143 0.000000673 -0.000004042 38 1 -0.000000358 0.000001539 0.000001837 39 1 -0.000000494 0.000002901 0.000000663 40 1 0.000000257 -0.000001608 -0.000000273 41 1 -0.000000583 0.000003476 0.000000701 42 1 0.000000293 -0.000003143 0.000003259 43 1 0.000000696 -0.000003750 -0.000001891 44 1 -0.000000532 0.000001025 0.000006045 45 1 0.000000498 -0.000002367 -0.000002133 46 1 -0.000000269 0.000001935 -0.000000562 47 1 0.000000269 -0.000000967 -0.000001753 48 1 -0.000000512 0.000003362 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000016 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= 2.27D-12 DEPred=-2.95D-11 R=-7.71D-02 Trust test=-7.71D-02 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.26248255D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 -0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 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0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-6.475559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554403 2.612620 2 9 0 -3.554106 -0.918757 1.742605 3 9 0 -6.940542 -0.985278 -1.485654 4 8 0 -0.784112 0.303314 -1.225322 5 7 0 -2.199471 2.004268 0.782249 6 7 0 1.568150 -1.038737 0.239118 7 7 0 -1.991286 2.741568 -0.328069 8 7 0 -3.824364 3.467279 0.764420 9 7 0 8.693697 0.786787 -1.728504 10 6 0 -1.506139 -0.181084 -0.119019 11 6 0 -0.868129 -1.540059 0.288634 12 6 0 -1.384163 0.833181 1.043658 13 6 0 -2.976524 -0.397998 -0.489639 14 6 0 -0.782420 -2.491870 -0.907148 15 6 0 0.497503 -1.352351 0.898680 16 6 0 -3.934370 -0.761370 0.455050 17 6 0 -3.421654 -0.240902 -1.802848 18 6 0 2.667400 -0.934170 1.067759 19 6 0 -5.270291 -0.964687 0.156686 20 6 0 -4.753938 -0.436093 -2.156029 21 6 0 -3.301378 2.439516 1.411867 22 6 0 2.413736 -1.176027 2.390432 23 6 0 -5.653377 -0.794676 -1.165174 24 6 0 3.971999 -0.574264 0.481010 25 6 0 -2.989400 3.607823 -0.294014 26 6 0 5.156442 -0.667285 1.223912 27 6 0 4.031442 -0.129815 -0.846036 28 6 0 6.373270 -0.316087 0.661465 29 6 0 5.243952 0.222380 -1.419628 30 6 0 6.418301 0.131034 -0.664593 31 6 0 7.678717 0.494281 -1.254012 32 1 0 -1.521193 -1.971805 1.054350 33 1 0 -0.339206 1.142132 1.125817 34 1 0 -1.713620 0.407244 1.991259 35 1 0 -0.121852 -2.073013 -1.666956 36 1 0 -1.771672 -2.649992 -1.342624 37 1 0 -0.383970 -3.456948 -0.587172 38 1 0 -1.023635 1.239229 -1.343995 39 1 0 -2.696360 0.033136 -2.559915 40 1 0 -5.980225 -1.242344 0.925489 41 1 0 -5.096630 -0.315139 -3.176442 42 1 0 -3.668955 1.986806 2.322302 43 1 0 3.092686 -1.145361 3.229624 44 1 0 -3.111387 4.364563 -1.055508 45 1 0 5.134143 -1.028088 2.246455 46 1 0 3.113995 -0.062474 -1.418671 47 1 0 7.288004 -0.391221 1.238453 48 1 0 5.287297 0.568576 -2.446164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533267 4.239683 6.295226 0.000000 5 N 4.974403 3.361755 6.046365 2.987779 0.000000 6 N 2.561299 5.339698 8.681909 3.078771 4.873381 7 N 5.886119 4.486432 6.302739 2.864858 1.348984 8 N 7.043144 4.501911 5.882063 4.817974 2.186550 9 N 9.345892 12.843915 15.736220 9.503463 11.244876 10 C 3.802851 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818164 12 C 3.569205 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953732 4.144649 6.366078 2.813235 5.007729 15 C 1.744948 4.161220 7.819482 2.982473 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258019 9.941583 4.324642 5.692308 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595013 21 C 5.818016 3.383970 5.776535 4.225488 1.341662 22 C 1.715563 6.008411 10.127336 5.048599 5.829425 23 C 7.477917 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638884 11.095956 5.128577 6.695268 25 C 7.008523 4.995662 6.174796 4.080491 2.086557 26 C 4.699586 8.729601 12.400802 6.498538 7.838477 27 C 4.972452 8.053821 11.023854 4.849848 6.784534 28 C 6.074762 10.004243 13.502426 7.427769 8.882034 29 C 6.290037 9.418479 12.244374 6.031738 7.964166 30 C 6.756562 10.312399 13.430524 7.226261 8.936909 31 C 8.190393 11.711221 14.695764 8.465032 10.198285 32 H 2.790082 2.390678 6.065822 3.303992 4.042679 33 H 3.267980 3.868239 7.411024 2.535628 2.078918 34 H 3.213939 2.281994 6.430299 3.349803 2.061125 35 H 4.399205 4.973708 6.907283 2.506104 5.190310 36 H 4.819703 3.961424 5.432214 3.116256 5.134222 37 H 3.893088 4.681884 7.064351 3.834961 5.915762 38 H 5.159803 4.537321 6.322838 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911818 40 H 6.950556 2.580396 2.608045 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426271 42 H 5.674321 2.965052 5.834131 4.872586 2.128720 43 H 2.451873 6.814867 11.087160 6.080688 6.626969 44 H 7.964929 5.994907 6.593046 4.683886 3.127289 45 H 4.425598 8.703534 12.638374 6.989393 8.069757 46 H 4.903153 7.429029 10.097018 3.920004 6.111334 47 H 6.776311 10.866638 14.499144 8.468272 9.795850 48 H 7.116032 9.895876 12.363538 6.198615 8.278621 6 7 8 9 10 6 N 0.000000 7 N 5.223217 0.000000 8 N 7.046938 2.253966 0.000000 9 N 7.614295 10.952225 13.042299 0.000000 10 C 3.211711 2.970010 4.411936 10.371300 0.000000 11 C 2.487817 4.469243 5.834306 10.045476 1.555651 12 C 3.587132 2.427380 3.601532 10.452286 1.547717 13 C 4.647117 3.294491 4.151128 11.795446 1.531810 14 C 2.991773 5.402366 6.896305 10.060866 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513736 4.081595 4.241377 12.908631 2.561756 17 C 5.450166 3.621609 4.528095 12.159087 2.551089 18 C 1.380554 6.096125 7.849062 6.862728 4.403863 19 C 6.839339 4.972242 4.701316 14.199104 3.854723 20 C 6.787394 4.590339 4.962806 13.509889 3.842218 21 C 6.098023 2.198853 1.322498 12.509007 3.526193 22 C 2.315602 6.491688 7.944690 7.762486 4.759482 23 C 7.360847 5.159135 5.023234 14.444961 4.320940 24 C 2.460230 6.870962 8.786220 5.387843 5.524909 25 C 6.530392 1.322040 1.355434 12.104162 4.072652 26 C 3.739470 8.069631 9.897507 4.831486 6.813945 27 C 2.841040 6.692263 8.788990 4.832756 5.585337 28 C 4.877476 8.960705 10.877325 3.508941 7.919120 29 C 4.225326 7.738636 9.875920 3.509230 6.886080 30 C 5.070406 8.811883 10.866683 2.596025 7.949328 31 C 6.474458 9.970789 12.051293 1.157967 9.279327 32 H 3.328553 4.934364 5.913738 10.940662 2.140959 33 H 3.029923 2.720541 4.205145 9.479808 2.159224 34 H 3.991350 3.302339 3.914612 11.058614 2.200557 35 H 2.749355 5.335502 7.093308 9.268018 2.809226 36 H 4.031434 5.490580 6.787797 11.021992 2.768253 37 H 3.215785 6.408760 7.849079 10.085434 3.494241 38 H 3.796410 2.055596 4.153758 9.735455 1.936663 39 H 5.212442 3.579647 4.910899 11.445201 2.724058 40 H 7.582252 5.775344 5.182107 15.049420 4.715371 41 H 7.523891 5.205751 5.608541 13.909848 4.717778 42 H 6.396940 3.226252 2.154750 13.064618 3.916320 43 H 3.358377 7.322032 8.671751 7.725772 5.769959 44 H 7.264281 2.101882 2.150719 12.353680 4.910879 45 H 4.092166 8.462282 10.132108 5.636000 7.099735 46 H 2.467994 5.925872 8.084917 5.652460 4.800917 47 H 5.842489 9.918346 11.772742 3.488053 8.900777 48 H 4.860684 7.885810 10.086263 3.488010 7.219998 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420325 5.879358 4.269420 2.216284 19 C 4.441564 4.372762 2.449539 4.858499 5.828232 20 C 4.721719 4.817099 2.436700 4.643154 6.143973 21 C 4.797850 2.528162 3.431143 6.003461 5.391948 22 C 3.914168 4.502749 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164617 6.511822 24 C 4.939292 5.566501 7.018204 5.311186 3.584967 25 C 5.598210 3.473441 4.010615 6.515592 6.179347 26 C 6.158892 6.712928 8.315883 6.568152 4.720255 27 C 5.223224 5.816105 7.022145 5.362491 4.126421 28 C 7.353569 7.851411 9.420743 7.641890 5.971160 29 C 6.586493 7.097377 8.296142 6.629250 5.512087 30 C 7.536130 8.018077 9.411334 7.667388 6.300801 31 C 8.920027 9.355743 10.719822 8.979324 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897964 4.203898 3.029681 35 H 2.159930 4.169750 3.512961 1.090458 2.735953 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749631 39 H 3.732506 3.917610 2.133168 3.573578 4.907363 40 H 5.160208 5.044359 3.426038 5.651288 6.478718 41 H 5.602445 5.736749 3.423540 5.338563 6.998339 42 H 4.941579 2.861129 3.751501 6.230567 5.525943 43 H 4.949067 5.360527 7.157288 5.826012 3.494441 44 H 6.457823 4.456508 4.797956 7.242705 7.037474 45 H 6.334229 6.884719 8.582898 6.862477 4.839429 46 H 4.577714 5.205640 6.170097 4.620138 3.725578 47 H 8.291230 8.760341 10.408981 8.610928 6.866594 48 H 7.057955 7.533740 8.547104 6.969675 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400272 4.187302 6.864872 4.128038 4.807176 22 C 6.649518 7.246366 1.368322 8.004908 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908625 7.745530 1.475054 9.256216 9.116745 25 C 4.532539 4.156454 7.381294 5.129663 4.788941 26 C 9.123753 9.106416 2.508175 10.485428 10.473447 27 C 8.096039 7.515083 2.483990 9.392801 8.887789 28 C 10.319318 10.100446 3.778964 11.672532 11.479000 29 C 9.419330 8.686439 3.763419 10.697813 10.046576 30 C 10.451209 9.912551 4.266727 11.768529 11.285607 31 C 11.805140 11.138220 5.704769 13.107077 12.500006 32 H 2.765454 3.843352 4.315227 3.984447 4.807867 33 H 4.122917 4.471168 3.654324 5.449174 5.722863 34 H 2.942333 4.211023 4.673926 4.230575 5.211022 35 H 4.556161 3.776743 4.068852 5.573192 4.937096 36 H 3.387593 2.956004 5.334731 4.162753 3.802221 37 H 4.577959 4.587847 4.291162 5.535415 5.539269 38 H 3.963752 2.855141 4.915685 5.014317 4.169085 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333098 4.694752 7.089103 3.995683 5.206061 43 H 7.564735 8.281330 2.213398 8.911508 9.543470 44 H 5.406872 4.676012 8.122759 5.876325 5.191861 45 H 9.247605 9.498325 2.735501 10.612418 10.840041 46 H 7.326578 6.549362 2.672384 8.578578 7.911237 47 H 11.255772 11.134131 4.655525 12.617839 12.511311 48 H 9.758326 8.770116 4.633547 10.981274 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757419 8.824175 0.000000 24 C 7.927885 2.536965 9.767618 0.000000 25 C 2.091005 7.699697 5.218974 8.157915 0.000000 26 C 9.012339 3.023578 11.071412 1.401236 9.323915 27 C 8.091343 3.766465 9.712858 1.400757 7.972884 28 C 10.087381 4.405307 12.173984 2.421843 10.196548 29 C 9.271231 4.947951 10.947645 2.421763 8.973088 30 C 10.203574 5.203665 12.117464 2.791818 10.036444 31 C 11.465310 6.617547 13.394552 4.229876 11.154571 32 H 4.770390 4.231080 4.835997 5.697104 5.925029 33 H 3.246458 3.814683 6.102481 4.684899 3.888325 34 H 2.643255 4.438598 5.189351 5.964099 4.134463 35 H 6.320715 4.867872 5.699447 4.860002 6.509968 36 H 5.985842 5.798785 4.305963 6.373699 6.460858 37 H 6.875733 4.679303 5.931984 5.331543 7.535595 38 H 3.771415 5.620936 5.059966 5.619231 3.252218 39 H 4.683136 7.216723 3.372613 7.354126 4.242472 40 H 4.579179 8.521094 2.162894 9.984521 5.827207 41 H 5.644788 9.388120 2.141289 9.781826 5.304568 42 H 1.081180 6.856186 4.882321 8.266415 3.151920 43 H 7.552458 1.079887 9.794429 2.941805 8.485313 44 H 3.135258 8.549831 5.752520 8.770818 1.080467 45 H 9.158538 2.728229 11.316549 2.161789 9.692141 46 H 7.445060 4.029842 8.801545 2.146367 7.210226 47 H 10.962579 5.069662 13.168886 3.406335 11.133995 48 H 9.599487 5.890132 11.099448 3.406530 9.075929 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075785 7.530087 8.391202 33 H 5.786689 4.960708 6.884720 6.204586 7.063412 34 H 6.995798 6.429962 8.227354 7.750880 8.559088 35 H 6.180096 4.658302 7.120038 5.841392 6.973963 36 H 7.649641 6.346182 8.706524 7.581256 8.675799 37 H 6.462076 5.534681 7.555422 6.775246 7.690937 38 H 6.958613 5.260803 7.820172 6.349989 7.554607 39 H 8.744967 6.944585 9.631066 8.024004 9.310149 40 H 11.155497 10.227879 12.390985 11.559721 12.575292 41 H 11.163002 9.422677 12.094963 10.502522 11.794154 42 H 9.281072 8.591541 10.435899 9.826248 10.682610 43 H 2.917281 4.303905 4.247984 5.302283 5.277672 44 H 9.943453 8.441761 10.715185 9.332843 10.435062 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388706 3.331487 0.000000 34 H 9.937573 2.564118 1.782712 0.000000 35 H 8.222554 3.061683 4.264267 4.697652 0.000000 36 H 9.960128 2.503630 4.746089 4.523808 1.777639 37 H 9.003545 2.488679 4.907940 4.832003 1.774801 38 H 8.734642 4.038609 2.564730 3.506022 3.447965 39 H 10.467104 4.296943 4.513387 4.671072 3.444028 40 H 13.940330 4.520142 6.127557 4.696906 6.459978 41 H 12.944512 5.781686 6.577700 6.218659 5.487903 42 H 11.991135 4.678802 3.637620 2.535338 6.706582 43 H 6.619902 5.167466 4.629958 5.200453 5.930454 44 H 11.464939 6.865113 4.777784 5.186223 7.124154 45 H 4.587563 6.826802 5.993600 7.001226 6.635672 46 H 4.601497 5.589844 4.455345 5.929092 3.817672 47 H 2.673790 8.951765 7.780630 9.068269 8.134851 48 H 2.673132 8.066144 6.689212 8.290331 6.069930 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088045 4.628126 2.393978 0.000000 40 H 4.983747 6.205698 5.989704 4.955669 0.000000 41 H 4.457552 6.227716 4.728975 2.502537 4.297242 42 H 6.207355 6.992183 4.582392 5.347785 4.209568 43 H 6.843343 5.656722 6.599117 8.271678 9.361419 44 H 7.147115 8.296637 3.769568 4.603993 6.602423 45 H 7.949990 6.661710 7.479993 9.249009 11.194644 46 H 5.529085 4.944655 4.338202 5.922146 9.465307 47 H 9.687194 8.461134 8.854985 10.690894 13.299183 48 H 7.836199 7.198887 6.441461 8.002401 11.899770 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.430332 7.506896 0.000000 44 H 5.508099 4.168238 9.338744 0.000000 45 H 11.601070 9.305369 2.268903 10.390978 0.000000 46 H 8.400474 8.012668 4.772813 7.647609 4.294946 47 H 13.148241 11.264311 4.704698 11.663065 2.461866 48 H 10.447018 10.245199 6.322062 9.321016 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871975636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000572 -0.000003170 -0.000001939 2 9 0.000000407 -0.000002435 -0.000000259 3 9 -0.000000232 0.000001269 0.000000212 4 8 -0.000000271 0.000001415 0.000000638 5 7 -0.000000129 -0.000001178 0.000003039 6 7 0.000000130 -0.000000255 -0.000001412 7 7 -0.000000280 0.000000191 0.000003906 8 7 -0.000000098 -0.000001252 0.000005132 9 7 -0.000000377 0.000002764 -0.000000589 10 6 -0.000000024 -0.000000015 0.000000221 11 6 0.000000186 -0.000000402 -0.000001553 12 6 0.000000201 -0.000001425 0.000001385 13 6 -0.000000096 0.000000323 0.000000235 14 6 0.000000000 0.000001054 -0.000002758 15 6 0.000000128 -0.000001084 -0.000001687 16 6 0.000000229 -0.000000835 -0.000000273 17 6 -0.000000301 0.000001923 0.000000536 18 6 0.000000502 -0.000001081 -0.000001497 19 6 0.000000011 -0.000000619 -0.000000125 20 6 -0.000000347 0.000002265 0.000000454 21 6 0.000000189 -0.000001979 0.000003674 22 6 0.000000509 -0.000002727 -0.000001893 23 6 -0.000000160 0.000000943 0.000000357 24 6 0.000000015 -0.000000318 -0.000001415 25 6 -0.000000373 0.000000162 0.000005040 26 6 0.000000209 -0.000001126 -0.000001737 27 6 -0.000000119 0.000001310 -0.000000724 28 6 0.000000227 -0.000000349 -0.000001546 29 6 -0.000000377 0.000002132 -0.000000612 30 6 -0.000000178 0.000001257 -0.000000866 31 6 -0.000000243 0.000002096 -0.000000781 32 1 0.000000381 -0.000001425 -0.000002039 33 1 0.000000092 -0.000001419 0.000001597 34 1 0.000000350 -0.000002570 0.000000897 35 1 -0.000000162 0.000001999 -0.000002419 36 1 -0.000000053 0.000001479 -0.000002799 37 1 0.000000158 0.000000646 -0.000004058 38 1 -0.000000340 0.000001548 0.000001799 39 1 -0.000000510 0.000002904 0.000000663 40 1 0.000000286 -0.000001610 -0.000000266 41 1 -0.000000594 0.000003476 0.000000683 42 1 0.000000287 -0.000003148 0.000003217 43 1 0.000000721 -0.000003734 -0.000001859 44 1 -0.000000543 0.000001043 0.000006045 45 1 0.000000516 -0.000002421 -0.000002099 46 1 -0.000000255 0.000001984 -0.000000554 47 1 0.000000257 -0.000001008 -0.000001772 48 1 -0.000000502 0.000003402 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001655 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 0.000000037 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= 6.82D-12 DEPred=-6.48D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.14443553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 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 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.940575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554383 2.612629 2 9 0 -3.554109 -0.918751 1.742607 3 9 0 -6.940539 -0.985299 -1.485657 4 8 0 -0.784113 0.303309 -1.225323 5 7 0 -2.199476 2.004272 0.782238 6 7 0 1.568151 -1.038735 0.239123 7 7 0 -1.991292 2.741565 -0.328085 8 7 0 -3.824361 3.467293 0.764409 9 7 0 8.693698 0.786782 -1.728505 10 6 0 -1.506140 -0.181084 -0.119018 11 6 0 -0.868129 -1.540056 0.288643 12 6 0 -1.384167 0.833187 1.043653 13 6 0 -2.976524 -0.398003 -0.489639 14 6 0 -0.782420 -2.491874 -0.907133 15 6 0 0.497504 -1.352342 0.898686 16 6 0 -3.934371 -0.761372 0.455050 17 6 0 -3.421652 -0.240916 -1.802849 18 6 0 2.667401 -0.934163 1.067762 19 6 0 -5.270291 -0.964695 0.156686 20 6 0 -4.753936 -0.436113 -2.156031 21 6 0 -3.301377 2.439530 1.411859 22 6 0 2.413737 -1.176011 2.390437 23 6 0 -5.653376 -0.794691 -1.165176 24 6 0 3.972000 -0.574261 0.481012 25 6 0 -2.989401 3.607826 -0.294030 26 6 0 5.156451 -0.667346 1.223893 27 6 0 4.031434 -0.129752 -0.846015 28 6 0 6.373279 -0.316150 0.661445 29 6 0 5.243945 0.222443 -1.419607 30 6 0 6.418301 0.131034 -0.664593 31 6 0 7.678718 0.494277 -1.254013 32 1 0 -1.521192 -1.971798 1.054362 33 1 0 -0.339212 1.142140 1.125814 34 1 0 -1.713628 0.407254 1.991255 35 1 0 -0.121855 -2.073020 -1.666945 36 1 0 -1.771672 -2.650003 -1.342605 37 1 0 -0.383966 -3.456949 -0.587152 38 1 0 -1.023637 1.239223 -1.344002 39 1 0 -2.696359 0.033119 -2.559917 40 1 0 -5.980225 -1.242348 0.925490 41 1 0 -5.096626 -0.315165 -3.176445 42 1 0 -3.668953 1.986826 2.322297 43 1 0 3.092688 -1.145335 3.229628 44 1 0 -3.111388 4.364563 -1.055528 45 1 0 5.134158 -1.028201 2.246417 46 1 0 3.113981 -0.062363 -1.418634 47 1 0 7.288020 -0.391334 1.238416 48 1 0 5.287283 0.568686 -2.446127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533265 4.239684 6.295226 0.000000 5 N 4.974403 3.361756 6.046367 2.987780 0.000000 6 N 2.561299 5.339701 8.681908 3.078770 4.873385 7 N 5.886119 4.486432 6.302740 2.864858 1.348984 8 N 7.043143 4.501921 5.882086 4.817980 2.186549 9 N 9.345890 12.843918 15.736220 9.503464 11.244881 10 C 3.802851 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350595 2.386870 3.818165 12 C 3.569205 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416555 2.827083 14 C 3.953732 4.144647 6.366074 2.813237 5.007730 15 C 1.744948 4.161222 7.819482 2.982472 4.307449 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218364 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258022 9.941584 4.324642 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316941 20 C 7.371678 4.107542 2.352072 4.143966 4.595015 21 C 5.818016 3.383980 5.776552 4.225492 1.341662 22 C 1.715563 6.008415 10.127337 5.048599 5.829429 23 C 7.477918 3.588525 1.340086 4.991888 4.853456 24 C 3.981456 7.638888 11.095956 5.128578 6.695273 25 C 7.008522 4.995667 6.174809 4.080494 2.086557 26 C 4.699586 8.729612 12.400804 6.498548 7.838512 27 C 4.972450 8.053816 11.023852 4.849836 6.784505 28 C 6.074763 10.004253 13.502428 7.427778 8.882065 29 C 6.290034 9.418475 12.244372 6.031730 7.964141 30 C 6.756561 10.312402 13.430524 7.226262 8.936914 31 C 8.190392 11.711225 14.695764 8.465034 10.198290 32 H 2.790082 2.390678 6.065823 3.303992 4.042679 33 H 3.267977 3.868238 7.411025 2.535630 2.078918 34 H 3.213942 2.281992 6.430298 3.349802 2.061125 35 H 4.399208 4.973705 6.907275 2.506104 5.190310 36 H 4.819702 3.961420 5.432208 3.116261 5.134223 37 H 3.893088 4.681883 7.064349 3.834961 5.915762 38 H 5.159802 4.537322 6.322839 0.973340 2.547311 39 H 6.417858 4.489265 4.494917 2.347515 3.911820 40 H 6.950558 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674321 2.965065 5.834151 4.872591 2.128720 43 H 2.451874 6.814872 11.087162 6.080686 6.626971 44 H 7.964928 5.994912 6.593059 4.683889 3.127289 45 H 4.425599 8.703550 12.638375 6.989408 8.069814 46 H 4.903150 7.429015 10.097014 3.919977 6.111272 47 H 6.776312 10.866653 14.499147 8.468286 9.795898 48 H 7.116030 9.895866 12.363535 6.198599 8.278576 6 7 8 9 10 6 N 0.000000 7 N 5.223220 0.000000 8 N 7.046942 2.253966 0.000000 9 N 7.614295 10.952231 13.042299 0.000000 10 C 3.211712 2.970010 4.411943 10.371302 0.000000 11 C 2.487817 4.469242 5.834312 10.045477 1.555651 12 C 3.587136 2.427380 3.601533 10.452291 1.547717 13 C 4.647117 3.294491 4.151141 11.795448 1.531810 14 C 2.991772 5.402366 6.896313 10.060867 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534198 16 C 5.513737 4.081595 4.241392 12.908633 2.561756 17 C 5.450165 3.621609 4.528112 12.159087 2.551089 18 C 1.380554 6.096129 7.849065 6.862727 4.403865 19 C 6.839340 4.972243 4.701335 14.199106 3.854723 20 C 6.787392 4.590340 4.962827 13.509889 3.842218 21 C 6.098027 2.198852 1.322498 12.509008 3.526198 22 C 2.315602 6.491690 7.944690 7.762483 4.759483 23 C 7.360846 5.159136 5.023256 14.444962 4.320940 24 C 2.460231 6.870967 8.786223 5.387842 5.524911 25 C 6.530395 1.322039 1.355434 12.104165 4.072656 26 C 3.739465 8.069668 9.897543 4.831486 6.813955 27 C 2.841045 6.692231 8.788954 4.832756 5.585328 28 C 4.877473 8.960739 10.877357 3.508941 7.919130 29 C 4.225330 7.738608 9.875887 3.509230 6.886073 30 C 5.070406 8.811889 10.866683 2.596025 7.949330 31 C 6.474458 9.970795 12.051293 1.157967 9.279329 32 H 3.328552 4.934364 5.913744 10.940662 2.140959 33 H 3.029929 2.720543 4.205142 9.479814 2.159224 34 H 3.991356 3.302339 3.914611 11.058620 2.200556 35 H 2.749357 5.335501 7.093314 9.268022 2.809225 36 H 4.031435 5.490582 6.787808 11.021995 2.768255 37 H 3.215782 6.408759 7.849087 10.085431 3.494241 38 H 3.796411 2.055596 4.153762 9.735458 1.936663 39 H 5.212440 3.579647 4.910914 11.445202 2.724058 40 H 7.582252 5.775345 5.182125 15.049422 4.715371 41 H 7.523889 5.205752 5.608563 13.909848 4.717778 42 H 6.396944 3.226252 2.154750 13.064618 3.916326 43 H 3.358377 7.322033 8.671748 7.725767 5.769959 44 H 7.264284 2.101882 2.150719 12.353682 4.910883 45 H 4.092157 8.462342 10.132170 5.636001 7.099750 46 H 2.468005 5.925802 8.084846 5.652460 4.800897 47 H 5.842484 9.918398 11.772795 3.488052 8.900791 48 H 4.860690 7.885757 10.086204 3.488010 7.219985 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845124 4.493058 17 C 3.547194 3.661641 1.395470 3.582551 4.888082 18 C 3.670709 4.420330 5.879359 4.269419 2.216284 19 C 4.441563 4.372762 2.449539 4.858495 5.828232 20 C 4.721718 4.817099 2.436700 4.643150 6.143972 21 C 4.797855 2.528162 3.431154 6.003467 5.391951 22 C 3.914168 4.502752 6.160767 4.777121 2.434823 23 C 5.056455 5.074943 2.789130 5.164613 6.511821 24 C 4.939292 5.566507 7.018206 5.311185 3.584966 25 C 5.598213 3.473441 4.010623 6.515597 6.179348 26 C 6.158886 6.712956 8.315890 6.568133 4.720251 27 C 5.223230 5.816084 7.022139 5.362514 4.126424 28 C 7.353565 7.851435 9.420749 7.641875 5.971157 29 C 6.586498 7.097360 8.296137 6.629270 5.512090 30 C 7.536131 8.018082 9.411335 7.667390 6.300801 31 C 8.920028 9.355748 10.719823 8.979325 7.721008 32 H 1.095088 2.808350 2.641735 2.159566 2.117331 33 H 2.859158 1.092764 3.455017 4.187525 2.640856 34 H 2.721355 1.089914 2.897962 4.203897 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735955 36 H 2.170102 4.239929 2.692716 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448621 2.687789 3.764323 3.749631 39 H 3.732505 3.917610 2.133169 3.573577 4.907362 40 H 5.160207 5.044359 3.426037 5.651283 6.478718 41 H 5.602444 5.736749 3.423540 5.338559 6.998337 42 H 4.941585 2.861129 3.751514 6.230574 5.525946 43 H 4.949067 5.360529 7.157289 5.826012 3.494441 44 H 6.457827 4.456508 4.797963 7.242710 7.037475 45 H 6.334218 6.884763 8.582908 6.862442 4.839422 46 H 4.577726 5.205594 6.170084 4.620184 3.725584 47 H 8.291224 8.760378 10.408990 8.610903 6.866591 48 H 7.057964 7.533709 8.547095 6.969708 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767391 0.000000 19 C 1.383852 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400285 4.187315 6.864876 4.128054 4.807191 22 C 6.649520 7.246366 1.368321 8.004910 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908627 7.745530 1.475053 9.256217 9.116744 25 C 4.532547 4.156464 7.381298 5.129674 4.788953 26 C 9.123760 9.106419 2.508174 10.485433 10.473449 27 C 8.096034 7.515078 2.483990 9.392797 8.887786 28 C 10.319325 10.100450 3.778964 11.672537 11.479002 29 C 9.419326 8.686435 3.763418 10.697810 10.046573 30 C 10.451211 9.912551 4.266726 11.768531 11.285607 31 C 11.805142 11.138221 5.704768 13.107079 12.500006 32 H 2.765454 3.843353 4.315226 3.984448 4.807867 33 H 4.122917 4.471169 3.654330 5.449174 5.722864 34 H 2.942331 4.211021 4.673933 4.230573 5.211020 35 H 4.556156 3.776736 4.068854 5.573186 4.937088 36 H 3.387588 2.956004 5.334730 4.162748 3.802219 37 H 4.577958 4.587846 4.291157 5.535413 5.539267 38 H 3.963753 2.855141 4.915687 5.014318 4.169085 39 H 3.354685 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333114 4.694766 7.089106 3.995702 5.206078 43 H 7.564738 8.281330 2.213397 8.911511 9.543470 44 H 5.406880 4.676023 8.122762 5.876335 5.191874 45 H 9.247616 9.498330 2.735500 10.612425 10.840042 46 H 7.326566 6.549352 2.672384 8.578570 7.911230 47 H 11.255783 11.134137 4.655524 12.617847 12.511314 48 H 9.758318 8.770109 4.633547 10.981269 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757436 8.824176 0.000000 24 C 7.927889 2.536964 9.767618 0.000000 25 C 2.091005 7.699699 5.218986 8.157919 0.000000 26 C 9.012373 3.023582 11.071415 1.401236 9.323953 27 C 8.091312 3.766460 9.712855 1.400757 7.972848 28 C 10.087411 4.405309 12.173987 2.421843 10.196583 29 C 9.271202 4.947947 10.947643 2.421762 8.973055 30 C 10.203575 5.203663 12.117464 2.791817 10.036447 31 C 11.465311 6.617545 13.394553 4.229876 11.154574 32 H 4.770396 4.231080 4.835997 5.697104 5.925032 33 H 3.246454 3.814685 6.102482 4.684906 3.888325 34 H 2.643254 4.438605 5.189349 5.964106 4.134463 35 H 6.320720 4.867874 5.699440 4.860005 6.509971 36 H 5.985851 5.798785 4.305959 6.373700 6.460866 37 H 6.875740 4.679301 5.931982 5.331538 7.535600 38 H 3.771419 5.620936 5.059967 5.619234 3.252222 39 H 4.683147 7.216722 3.372613 7.354125 4.242481 40 H 4.579193 8.521096 2.162894 9.984522 5.827217 41 H 5.644803 9.388119 2.141289 9.781825 5.304581 42 H 1.081180 6.856187 4.882340 8.266418 3.151920 43 H 7.552457 1.079888 9.794431 2.941803 8.485311 44 H 3.135258 8.549832 5.752532 8.770822 1.080467 45 H 9.158596 2.728237 11.316553 2.161789 9.692204 46 H 7.444997 4.029835 8.801539 2.146367 7.210152 47 H 10.962627 5.069665 13.168890 3.406335 11.134049 48 H 9.599437 5.890126 11.099443 3.406529 9.075869 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151116 8.075780 7.530092 8.391201 33 H 5.786724 4.960682 6.884750 6.204567 7.063418 34 H 6.995827 6.429947 8.227379 7.750867 8.559094 35 H 6.180080 4.658330 7.120026 5.841416 6.973967 36 H 7.649623 6.346205 8.706510 7.581276 8.675802 37 H 6.462042 5.534710 7.555394 6.775270 7.690934 38 H 6.958633 5.260783 7.820190 6.349972 7.554610 39 H 8.744969 6.944580 9.631069 8.024000 9.310149 40 H 11.155503 10.227875 12.390990 11.559718 12.575294 41 H 11.163002 9.422674 12.094963 10.502519 11.794153 42 H 9.281104 8.591511 10.435926 9.826222 10.682611 43 H 2.917287 4.303895 4.247987 5.302273 5.277668 44 H 9.943492 8.441722 10.715222 9.332807 10.435065 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388713 3.331485 0.000000 34 H 9.937580 2.564116 1.782712 0.000000 35 H 8.222559 3.061683 4.264270 4.697652 0.000000 36 H 9.960132 2.503628 4.746091 4.523805 1.777639 37 H 9.003542 2.488679 4.907940 4.832003 1.774801 38 H 8.734645 4.038609 2.564733 3.506023 3.447964 39 H 10.467104 4.296944 4.513389 4.671071 3.444022 40 H 13.940331 4.520142 6.127556 4.696904 6.459972 41 H 12.944511 5.781686 6.577702 6.218657 5.487895 42 H 11.991136 4.678808 3.637615 2.535337 6.706587 43 H 6.619897 5.167466 4.629958 5.200459 5.930457 44 H 11.464942 6.865117 4.777784 5.186223 7.124157 45 H 4.587564 6.826789 5.993655 7.001271 6.635641 46 H 4.601497 5.589855 4.455287 5.929055 3.817727 47 H 2.673790 8.951757 7.780674 9.068306 8.134829 48 H 2.673132 8.066152 6.689175 8.290306 6.069968 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088047 4.628125 2.393979 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457550 6.227714 4.728976 2.502537 4.297242 42 H 6.207364 6.992190 4.582396 5.347796 4.209587 43 H 6.843343 5.656721 6.599116 8.271677 9.361422 44 H 7.147124 8.296641 3.769571 4.604003 6.602432 45 H 7.949957 6.661653 7.480024 9.249013 11.194651 46 H 5.529129 4.944716 4.338154 5.922136 9.465298 47 H 9.687171 8.461091 8.855012 10.690899 13.299191 48 H 7.836234 7.198930 6.441430 8.002394 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129729 0.000000 43 H 10.430332 7.506895 0.000000 44 H 5.508114 4.168238 9.338741 0.000000 45 H 11.601069 9.305423 2.268925 10.391042 0.000000 46 H 8.400469 8.012611 4.772800 7.647531 4.294946 47 H 13.148242 11.264355 4.704706 11.663122 2.461867 48 H 10.447015 10.245153 6.322049 9.320951 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866341643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2994 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000647 -0.000003162 -0.000002002 2 9 0.000000396 -0.000002418 -0.000000397 3 9 -0.000000181 0.000001265 0.000000258 4 8 -0.000000246 0.000001438 0.000000618 5 7 0.000000153 -0.000001085 0.000002969 6 7 0.000000135 -0.000000122 -0.000001531 7 7 -0.000000220 0.000000215 0.000003756 8 7 -0.000000157 -0.000001264 0.000005005 9 7 -0.000000452 0.000002727 -0.000000569 10 6 -0.000000021 0.000000009 0.000000163 11 6 0.000000155 -0.000000442 -0.000001668 12 6 0.000000031 -0.000001383 0.000001418 13 6 -0.000000040 0.000000398 0.000000066 14 6 0.000000029 0.000000979 -0.000002841 15 6 0.000000428 -0.000001103 -0.000001480 16 6 -0.000000002 -0.000000924 0.000000137 17 6 -0.000000318 0.000001920 0.000000449 18 6 -0.000000036 -0.000001182 -0.000001637 19 6 0.000000253 -0.000000614 0.000000067 20 6 -0.000000447 0.000002237 0.000000516 21 6 -0.000000021 -0.000002070 0.000003757 22 6 0.000000596 -0.000002808 -0.000001626 23 6 -0.000000190 0.000001017 0.000000007 24 6 0.000000278 -0.000000295 -0.000001281 25 6 -0.000000356 0.000000101 0.000005221 26 6 0.000000367 -0.000001123 -0.000001646 27 6 -0.000000206 0.000001335 -0.000000932 28 6 0.000000016 -0.000000404 -0.000001302 29 6 -0.000000284 0.000002098 -0.000000654 30 6 -0.000000157 0.000001294 -0.000001061 31 6 -0.000000155 0.000002169 -0.000000780 32 1 0.000000322 -0.000001426 -0.000001982 33 1 0.000000154 -0.000001444 0.000001532 34 1 0.000000357 -0.000002597 0.000000976 35 1 -0.000000164 0.000002021 -0.000002381 36 1 -0.000000054 0.000001495 -0.000002786 37 1 0.000000134 0.000000693 -0.000004035 38 1 -0.000000379 0.000001532 0.000001850 39 1 -0.000000477 0.000002911 0.000000670 40 1 0.000000239 -0.000001612 -0.000000272 41 1 -0.000000579 0.000003479 0.000000709 42 1 0.000000291 -0.000003117 0.000003273 43 1 0.000000679 -0.000003747 -0.000001897 44 1 -0.000000523 0.000001020 0.000006042 45 1 0.000000497 -0.000002336 -0.000002164 46 1 -0.000000273 0.000001923 -0.000000564 47 1 0.000000293 -0.000000957 -0.000001745 48 1 -0.000000514 0.000003358 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001654 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 0.000000042 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -5.91D-12 DEPred=-1.94D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.33360698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95572 -0.00000 0.00000 -0.00006 -0.00006 -2.95578 D90 0.18598 -0.00000 0.00000 -0.00006 -0.00006 0.18592 D91 0.19432 -0.00000 0.00000 -0.00006 -0.00006 0.19426 D92 -2.94716 -0.00000 0.00000 -0.00006 -0.00006 -2.94722 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 -0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-1.980078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554408 2.612619 2 9 0 -3.554105 -0.918755 1.742606 3 9 0 -6.940543 -0.985275 -1.485650 4 8 0 -0.784112 0.303312 -1.225324 5 7 0 -2.199468 2.004268 0.782248 6 7 0 1.568150 -1.038738 0.239118 7 7 0 -1.991284 2.741567 -0.328071 8 7 0 -3.824363 3.467278 0.764417 9 7 0 8.693695 0.786793 -1.728502 10 6 0 -1.506138 -0.181084 -0.119020 11 6 0 -0.868130 -1.540060 0.288634 12 6 0 -1.384160 0.833180 1.043656 13 6 0 -2.976524 -0.397998 -0.489639 14 6 0 -0.782421 -2.491872 -0.907148 15 6 0 0.497503 -1.352352 0.898679 16 6 0 -3.934370 -0.761368 0.455051 17 6 0 -3.421654 -0.240903 -1.802847 18 6 0 2.667400 -0.934172 1.067759 19 6 0 -5.270291 -0.964685 0.156688 20 6 0 -4.753939 -0.436093 -2.156028 21 6 0 -3.301376 2.439515 1.411865 22 6 0 2.413735 -1.176031 2.390431 23 6 0 -5.653378 -0.794674 -1.165172 24 6 0 3.971998 -0.574264 0.481011 25 6 0 -2.989398 3.607821 -0.294017 26 6 0 5.156442 -0.667286 1.223913 27 6 0 4.031441 -0.129814 -0.846035 28 6 0 6.373269 -0.316086 0.661466 29 6 0 5.243951 0.222383 -1.419626 30 6 0 6.418300 0.131037 -0.664592 31 6 0 7.678716 0.494285 -1.254010 32 1 0 -1.521194 -1.971806 1.054350 33 1 0 -0.339204 1.142131 1.125814 34 1 0 -1.713617 0.407245 1.991258 35 1 0 -0.121852 -2.073015 -1.666956 36 1 0 -1.771673 -2.649993 -1.342624 37 1 0 -0.383972 -3.456950 -0.587171 38 1 0 -1.023635 1.239227 -1.343997 39 1 0 -2.696361 0.033134 -2.559915 40 1 0 -5.980225 -1.242340 0.925492 41 1 0 -5.096631 -0.315139 -3.176440 42 1 0 -3.668953 1.986806 2.322300 43 1 0 3.092686 -1.145366 3.229623 44 1 0 -3.111386 4.364561 -1.055511 45 1 0 5.134143 -1.028090 2.246455 46 1 0 3.113994 -0.062472 -1.418670 47 1 0 7.288003 -0.391221 1.238454 48 1 0 5.287296 0.568580 -2.446162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533268 4.239683 6.295226 0.000000 5 N 4.974405 3.361754 6.046364 2.987779 0.000000 6 N 2.561299 5.339697 8.681909 3.078770 4.873379 7 N 5.886121 4.486431 6.302738 2.864858 1.348984 8 N 7.043146 4.501908 5.882058 4.817973 2.186549 9 N 9.345892 12.843913 15.736220 9.503462 11.244871 10 C 3.802852 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818164 12 C 3.569207 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953731 4.144650 6.366079 2.813235 5.007729 15 C 1.744948 4.161219 7.819482 2.982474 4.307448 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258017 9.941583 4.324642 5.692306 19 C 6.533479 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107543 2.352072 4.143966 4.595013 21 C 5.818017 3.383968 5.776532 4.225487 1.341662 22 C 1.715563 6.008410 10.127335 5.048601 5.829425 23 C 7.477916 3.588525 1.340086 4.991887 4.853453 24 C 3.981456 7.638882 11.095956 5.128577 6.695265 25 C 7.008525 4.995660 6.174794 4.080490 2.086557 26 C 4.699586 8.729599 12.400802 6.498538 7.838474 27 C 4.972452 8.053819 11.023854 4.849847 6.784530 28 C 6.074762 10.004241 13.502426 7.427768 8.882030 29 C 6.290036 9.418477 12.244374 6.031737 7.964161 30 C 6.756562 10.312396 13.430524 7.226260 8.936905 31 C 8.190393 11.711219 14.695764 8.465031 10.198280 32 H 2.790082 2.390678 6.065821 3.303992 4.042679 33 H 3.267983 3.868239 7.411024 2.535627 2.078918 34 H 3.213939 2.281994 6.430300 3.349803 2.061126 35 H 4.399204 4.973709 6.907285 2.506104 5.190310 36 H 4.819702 3.961426 5.432215 3.116255 5.134221 37 H 3.893087 4.681884 7.064351 3.834961 5.915762 38 H 5.159805 4.537321 6.322838 0.973340 2.547310 39 H 6.417860 4.489265 4.494917 2.347515 3.911819 40 H 6.950555 2.580396 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426271 42 H 5.674322 2.965049 5.834128 4.872585 2.128720 43 H 2.451873 6.814866 11.087160 6.080689 6.626970 44 H 7.964931 5.994905 6.593043 4.683885 3.127289 45 H 4.425597 8.703532 12.638373 6.989393 8.069755 46 H 4.903153 7.429027 10.097018 3.920002 6.111329 47 H 6.776311 10.866636 14.499144 8.468272 9.795846 48 H 7.116032 9.895873 12.363539 6.198614 8.278615 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952220 13.042294 0.000000 10 C 3.211710 2.970010 4.411935 10.371298 0.000000 11 C 2.487817 4.469243 5.834305 10.045476 1.555651 12 C 3.587129 2.427380 3.601532 10.452282 1.547717 13 C 4.647116 3.294491 4.151126 11.795445 1.531810 14 C 2.991773 5.402366 6.896303 10.060867 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513736 4.081595 4.241374 12.908630 2.561756 17 C 5.450166 3.621609 4.528093 12.159087 2.551089 18 C 1.380554 6.096124 7.849061 6.862728 4.403862 19 C 6.839339 4.972241 4.701312 14.199103 3.854723 20 C 6.787394 4.590339 4.962803 13.509889 3.842218 21 C 6.098021 2.198853 1.322498 12.509002 3.526192 22 C 2.315602 6.491688 7.944691 7.762486 4.759482 23 C 7.360846 5.159135 5.023230 14.444961 4.320940 24 C 2.460230 6.870959 8.786218 5.387843 5.524908 25 C 6.530390 1.322040 1.355434 12.104157 4.072652 26 C 3.739470 8.069629 9.897505 4.831486 6.813944 27 C 2.841040 6.692259 8.788986 4.832756 5.585335 28 C 4.877476 8.960701 10.877322 3.508941 7.919119 29 C 4.225326 7.738631 9.875915 3.509230 6.886078 30 C 5.070406 8.811879 10.866679 2.596025 7.949326 31 C 6.474458 9.970784 12.051289 1.157967 9.279325 32 H 3.328553 4.934364 5.913736 10.940662 2.140959 33 H 3.029920 2.720541 4.205145 9.479802 2.159223 34 H 3.991347 3.302339 3.914612 11.058609 2.200557 35 H 2.749355 5.335502 7.093307 9.268019 2.809227 36 H 4.031435 5.490579 6.787795 11.021993 2.768253 37 H 3.215787 6.408759 7.849077 10.085437 3.494241 38 H 3.796410 2.055596 4.153757 9.735453 1.936663 39 H 5.212442 3.579647 4.910898 11.445202 2.724058 40 H 7.582251 5.775343 5.182103 15.049419 4.715371 41 H 7.523891 5.205751 5.608538 13.909849 4.717778 42 H 6.396938 3.226252 2.154750 13.064613 3.916319 43 H 3.358377 7.322033 8.671752 7.725772 5.769959 44 H 7.264279 2.101882 2.150719 12.353675 4.910878 45 H 4.092166 8.462281 10.132107 5.636000 7.099734 46 H 2.467994 5.925868 8.084912 5.652461 4.800915 47 H 5.842489 9.918343 11.772740 3.488053 8.900776 48 H 4.860684 7.885804 10.086258 3.488010 7.219996 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547195 3.661641 1.395470 3.582554 4.888083 18 C 3.670709 4.420323 5.879357 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858500 5.828232 20 C 4.721719 4.817099 2.436700 4.643154 6.143973 21 C 4.797849 2.528162 3.431141 6.003460 5.391947 22 C 3.914168 4.502749 6.160765 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164618 6.511822 24 C 4.939292 5.566498 7.018204 5.311187 3.584966 25 C 5.598209 3.473441 4.010614 6.515591 6.179347 26 C 6.158891 6.712925 8.315882 6.568152 4.720255 27 C 5.223224 5.816101 7.022144 5.362492 4.126421 28 C 7.353569 7.851407 9.420742 7.641891 5.971159 29 C 6.586493 7.097373 8.296141 6.629252 5.512087 30 C 7.536130 8.018073 9.411333 7.667390 6.300801 31 C 8.920027 9.355739 10.719821 8.979325 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897964 4.203898 3.029680 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749632 39 H 3.732506 3.917610 2.133168 3.573578 4.907363 40 H 5.160208 5.044359 3.426038 5.651289 6.478718 41 H 5.602445 5.736749 3.423540 5.338563 6.998339 42 H 4.941578 2.861129 3.751499 6.230566 5.525941 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457823 4.456507 4.797954 7.242704 7.037474 45 H 6.334229 6.884717 8.582898 6.862478 4.839429 46 H 4.577714 5.205636 6.170096 4.620140 3.725578 47 H 8.291230 8.760338 10.408980 8.610929 6.866594 48 H 7.057955 7.533736 8.547103 6.969677 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400269 4.187300 6.864871 4.128035 4.807174 22 C 6.649517 7.246366 1.368322 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745530 1.475054 9.256215 9.116745 25 C 4.532537 4.156452 7.381293 5.129661 4.788939 26 C 9.123752 9.106416 2.508175 10.485427 10.473447 27 C 8.096038 7.515083 2.483990 9.392800 8.887789 28 C 10.319317 10.100446 3.778964 11.672531 11.479000 29 C 9.419329 8.686438 3.763419 10.697812 10.046576 30 C 10.451208 9.912551 4.266727 11.768528 11.285608 31 C 11.805139 11.138220 5.704769 13.107076 12.500006 32 H 2.765454 3.843352 4.315227 3.984447 4.807866 33 H 4.122917 4.471167 3.654322 5.449174 5.722863 34 H 2.942334 4.211024 4.673923 4.230575 5.211022 35 H 4.556162 3.776744 4.068852 5.573194 4.937098 36 H 3.387594 2.956004 5.334731 4.162755 3.802222 37 H 4.577959 4.587847 4.291163 5.535415 5.539269 38 H 3.963752 2.855141 4.915685 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333095 4.694750 7.089101 3.995679 5.206059 43 H 7.564735 8.281331 2.213398 8.911507 9.543470 44 H 5.406870 4.676010 8.122758 5.876322 5.191859 45 H 9.247604 9.498325 2.735501 10.612417 10.840041 46 H 7.326576 6.549361 2.672384 8.578577 7.911237 47 H 11.255771 11.134131 4.655525 12.617838 12.511311 48 H 9.758325 8.770116 4.633547 10.981274 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757416 8.824175 0.000000 24 C 7.927882 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218971 8.157913 0.000000 26 C 9.012337 3.023578 11.071411 1.401236 9.323913 27 C 8.091339 3.766465 9.712858 1.400757 7.972881 28 C 10.087378 4.405307 12.173984 2.421843 10.196545 29 C 9.271226 4.947952 10.947645 2.421763 8.973084 30 C 10.203570 5.203665 12.117463 2.791818 10.036440 31 C 11.465305 6.617547 13.394552 4.229876 11.154566 32 H 4.770389 4.231080 4.835996 5.697104 5.925028 33 H 3.246458 3.814683 6.102481 4.684896 3.888326 34 H 2.643255 4.438597 5.189352 5.964095 4.134463 35 H 6.320715 4.867871 5.699449 4.860002 6.509968 36 H 5.985841 5.798785 4.305965 6.373700 6.460857 37 H 6.875732 4.679303 5.931984 5.331545 7.535594 38 H 3.771415 5.620937 5.059966 5.619230 3.252218 39 H 4.683135 7.216723 3.372613 7.354127 4.242471 40 H 4.579176 8.521093 2.162894 9.984520 5.827205 41 H 5.644786 9.388120 2.141289 9.781827 5.304566 42 H 1.081180 6.856185 4.882318 8.266412 3.151920 43 H 7.552459 1.079887 9.794429 2.941805 8.485315 44 H 3.135258 8.549833 5.752517 8.770816 1.080467 45 H 9.158537 2.728229 11.316549 2.161789 9.692140 46 H 7.445055 4.029843 8.801545 2.146367 7.210222 47 H 10.962576 5.069661 13.168885 3.406335 11.133992 48 H 9.599482 5.890132 11.099447 3.406530 9.075923 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075785 7.530087 8.391202 33 H 5.786686 4.960703 6.884716 6.204581 7.063407 34 H 6.995795 6.429958 8.227350 7.750875 8.559083 35 H 6.180096 4.658303 7.120038 5.841393 6.973963 36 H 7.649641 6.346183 8.706525 7.581257 8.675800 37 H 6.462077 5.534684 7.555424 6.775249 7.690940 38 H 6.958613 5.260801 7.820170 6.349986 7.554605 39 H 8.744967 6.944585 9.631067 8.024004 9.310149 40 H 11.155496 10.227878 12.390984 11.559720 12.575291 41 H 11.163002 9.422677 12.094964 10.502522 11.794155 42 H 9.281070 8.591536 10.435895 9.826244 10.682606 43 H 2.917280 4.303905 4.247983 5.302283 5.277672 44 H 9.943451 8.441757 10.715183 9.332838 10.435058 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388701 3.331488 0.000000 34 H 9.937568 2.564118 1.782712 0.000000 35 H 8.222555 3.061683 4.264266 4.697651 0.000000 36 H 9.960130 2.503630 4.746088 4.523808 1.777639 37 H 9.003548 2.488678 4.907940 4.832003 1.774801 38 H 8.734640 4.038609 2.564729 3.506022 3.447965 39 H 10.467104 4.296942 4.513387 4.671073 3.444029 40 H 13.940329 4.520142 6.127557 4.696906 6.459980 41 H 12.944512 5.781685 6.577700 6.218660 5.487905 42 H 11.991130 4.678800 3.637621 2.535338 6.706581 43 H 6.619902 5.167466 4.629959 5.200451 5.930453 44 H 11.464935 6.865112 4.777784 5.186223 7.124153 45 H 4.587563 6.826802 5.993598 7.001223 6.635671 46 H 4.601497 5.589844 4.455339 5.929088 3.817674 47 H 2.673790 8.951765 7.780626 9.068265 8.134851 48 H 2.673132 8.066144 6.689206 8.290326 6.069932 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088044 4.628126 2.393979 0.000000 40 H 4.983749 6.205699 5.989703 4.955669 0.000000 41 H 4.457552 6.227716 4.728975 2.502537 4.297242 42 H 6.207354 6.992181 4.582392 5.347784 4.209564 43 H 6.843342 5.656721 6.599119 8.271679 9.361417 44 H 7.147113 8.296636 3.769567 4.603991 6.602420 45 H 7.949990 6.661711 7.479993 9.249010 11.194643 46 H 5.529086 4.944658 4.338199 5.922146 9.465306 47 H 9.687195 8.461136 8.854984 10.690894 13.299182 48 H 7.836201 7.198890 6.441458 8.002401 11.899769 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.430332 7.506896 0.000000 44 H 5.508097 4.168238 9.338745 0.000000 45 H 11.601070 9.305367 2.268903 10.390977 0.000000 46 H 8.400474 8.012664 4.772813 7.647605 4.294946 47 H 13.148242 11.264308 4.704698 11.663062 2.461866 48 H 10.447019 10.245194 6.322062 9.321010 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873791870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000590 -0.000003178 -0.000001850 2 9 0.000000397 -0.000002433 -0.000000287 3 9 -0.000000218 0.000001273 0.000000217 4 8 -0.000000264 0.000001394 0.000000630 5 7 -0.000000080 -0.000001185 0.000002977 6 7 0.000000139 -0.000000247 -0.000001389 7 7 -0.000000347 0.000000264 0.000003894 8 7 -0.000000091 -0.000001216 0.000005133 9 7 -0.000000355 0.000002778 -0.000000594 10 6 0.000000025 0.000000016 0.000000174 11 6 0.000000159 -0.000000464 -0.000001584 12 6 0.000000207 -0.000001416 0.000001395 13 6 -0.000000065 0.000000315 0.000000287 14 6 0.000000001 0.000001055 -0.000002754 15 6 0.000000194 -0.000001047 -0.000001781 16 6 0.000000225 -0.000000868 -0.000000168 17 6 -0.000000373 0.000001931 0.000000427 18 6 0.000000437 -0.000001093 -0.000001465 19 6 -0.000000032 -0.000000613 -0.000000184 20 6 -0.000000334 0.000002264 0.000000475 21 6 0.000000115 -0.000001942 0.000003712 22 6 0.000000517 -0.000002723 -0.000001924 23 6 -0.000000146 0.000000945 0.000000367 24 6 0.000000050 -0.000000324 -0.000001382 25 6 -0.000000296 0.000000083 0.000005025 26 6 0.000000231 -0.000001109 -0.000001730 27 6 -0.000000109 0.000001305 -0.000000759 28 6 0.000000233 -0.000000292 -0.000001649 29 6 -0.000000273 0.000002119 -0.000000579 30 6 -0.000000142 0.000001265 -0.000000864 31 6 -0.000000391 0.000002042 -0.000000720 32 1 0.000000356 -0.000001431 -0.000002022 33 1 0.000000111 -0.000001413 0.000001603 34 1 0.000000332 -0.000002595 0.000000922 35 1 -0.000000160 0.000002006 -0.000002418 36 1 -0.000000067 0.000001481 -0.000002800 37 1 0.000000157 0.000000649 -0.000004053 38 1 -0.000000348 0.000001556 0.000001812 39 1 -0.000000497 0.000002905 0.000000667 40 1 0.000000293 -0.000001609 -0.000000262 41 1 -0.000000587 0.000003475 0.000000698 42 1 0.000000282 -0.000003170 0.000003234 43 1 0.000000709 -0.000003737 -0.000001880 44 1 -0.000000551 0.000001039 0.000006059 45 1 0.000000507 -0.000002412 -0.000002098 46 1 -0.000000267 0.000001968 -0.000000555 47 1 0.000000239 -0.000000997 -0.000001771 48 1 -0.000000513 0.000003382 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001655 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 0.000000028 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= 9.09D-13 DEPred=-1.98D-11 R=-4.59D-02 Trust test=-4.59D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.05373605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13327 D102 0.02160 0.00000 0.00000 0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.248313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554396 2.612624 2 9 0 -3.554107 -0.918753 1.742606 3 9 0 -6.940542 -0.985287 -1.485653 4 8 0 -0.784113 0.303310 -1.225324 5 7 0 -2.199472 2.004270 0.782242 6 7 0 1.568150 -1.038737 0.239120 7 7 0 -1.991288 2.741566 -0.328078 8 7 0 -3.824360 3.467287 0.764414 9 7 0 8.693697 0.786788 -1.728503 10 6 0 -1.506139 -0.181085 -0.119019 11 6 0 -0.868130 -1.540059 0.288638 12 6 0 -1.384164 0.833183 1.043654 13 6 0 -2.976524 -0.398001 -0.489639 14 6 0 -0.782421 -2.491874 -0.907141 15 6 0 0.497503 -1.352348 0.898682 16 6 0 -3.934370 -0.761370 0.455050 17 6 0 -3.421654 -0.240910 -1.802848 18 6 0 2.667400 -0.934168 1.067760 19 6 0 -5.270291 -0.964690 0.156687 20 6 0 -4.753938 -0.436103 -2.156029 21 6 0 -3.301375 2.439524 1.411863 22 6 0 2.413736 -1.176021 2.390434 23 6 0 -5.653377 -0.794683 -1.165174 24 6 0 3.971999 -0.574263 0.481011 25 6 0 -2.989398 3.607825 -0.294023 26 6 0 5.156446 -0.667315 1.223903 27 6 0 4.031438 -0.129783 -0.846025 28 6 0 6.373274 -0.316117 0.661456 29 6 0 5.243948 0.222413 -1.419616 30 6 0 6.418300 0.131036 -0.664592 31 6 0 7.678717 0.494282 -1.254011 32 1 0 -1.521193 -1.971802 1.054356 33 1 0 -0.339208 1.142135 1.125813 34 1 0 -1.713622 0.407249 1.991256 35 1 0 -0.121854 -2.073018 -1.666951 36 1 0 -1.771673 -2.649998 -1.342615 37 1 0 -0.383969 -3.456950 -0.587162 38 1 0 -1.023637 1.239224 -1.344000 39 1 0 -2.696361 0.033126 -2.559916 40 1 0 -5.980226 -1.242344 0.925491 41 1 0 -5.096629 -0.315153 -3.176443 42 1 0 -3.668951 1.986818 2.322300 43 1 0 3.092686 -1.145350 3.229625 44 1 0 -3.111386 4.364563 -1.055519 45 1 0 5.134150 -1.028145 2.246437 46 1 0 3.113988 -0.062418 -1.418653 47 1 0 7.288011 -0.391276 1.238436 48 1 0 5.287290 0.568633 -2.446145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533267 4.239684 6.295226 0.000000 5 N 4.974404 3.361755 6.046366 2.987780 0.000000 6 N 2.561299 5.339699 8.681909 3.078771 4.873382 7 N 5.886120 4.486432 6.302739 2.864858 1.348984 8 N 7.043144 4.501916 5.882075 4.817978 2.186549 9 N 9.345891 12.843916 15.736220 9.503463 11.244875 10 C 3.802851 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350596 2.386870 3.818165 12 C 3.569206 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953732 4.144649 6.366077 2.813236 5.007730 15 C 1.744948 4.161221 7.819482 2.982473 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258020 9.941583 4.324642 5.692309 19 C 6.533480 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595014 21 C 5.818016 3.383975 5.776544 4.225490 1.341662 22 C 1.715563 6.008412 10.127336 5.048600 5.829426 23 C 7.477917 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638885 11.095956 5.128578 6.695269 25 C 7.008523 4.995664 6.174803 4.080493 2.086557 26 C 4.699586 8.729606 12.400803 6.498544 7.838492 27 C 4.972451 8.053818 11.023854 4.849842 6.784517 28 C 6.074762 10.004247 13.502428 7.427773 8.882047 29 C 6.290035 9.418476 12.244374 6.031734 7.964151 30 C 6.756561 10.312399 13.430524 7.226262 8.936909 31 C 8.190393 11.711222 14.695765 8.465033 10.198284 32 H 2.790082 2.390678 6.065822 3.303992 4.042679 33 H 3.267979 3.868239 7.411025 2.535629 2.078918 34 H 3.213940 2.281993 6.430298 3.349803 2.061125 35 H 4.399206 4.973708 6.907281 2.506104 5.190310 36 H 4.819702 3.961423 5.432212 3.116258 5.134223 37 H 3.893088 4.681884 7.064350 3.834961 5.915762 38 H 5.159804 4.537322 6.322838 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911819 40 H 6.950556 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426272 42 H 5.674320 2.965059 5.834142 4.872589 2.128720 43 H 2.451873 6.814869 11.087161 6.080688 6.626970 44 H 7.964930 5.994909 6.593053 4.683888 3.127289 45 H 4.425598 8.703541 12.638374 6.989401 8.069784 46 H 4.903152 7.429021 10.097016 3.919990 6.111301 47 H 6.776311 10.866644 14.499146 8.468279 9.795871 48 H 7.116031 9.895870 12.363538 6.198607 8.278595 6 7 8 9 10 6 N 0.000000 7 N 5.223218 0.000000 8 N 7.046939 2.253966 0.000000 9 N 7.614295 10.952225 13.042295 0.000000 10 C 3.211711 2.970010 4.411940 10.371300 0.000000 11 C 2.487817 4.469243 5.834310 10.045476 1.555651 12 C 3.587132 2.427380 3.601532 10.452286 1.547717 13 C 4.647117 3.294491 4.151136 11.795446 1.531810 14 C 2.991773 5.402366 6.896310 10.060868 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513737 4.081595 4.241386 12.908632 2.561756 17 C 5.450166 3.621609 4.528105 12.159087 2.551089 18 C 1.380554 6.096126 7.849062 6.862727 4.403863 19 C 6.839339 4.972242 4.701327 14.199105 3.854723 20 C 6.787393 4.590340 4.962818 13.509890 3.842218 21 C 6.098024 2.198852 1.322498 12.509003 3.526196 22 C 2.315602 6.491689 7.944689 7.762485 4.759483 23 C 7.360847 5.159135 5.023246 14.444961 4.320940 24 C 2.460231 6.870963 8.786219 5.387842 5.524909 25 C 6.530392 1.322040 1.355434 12.104160 4.072655 26 C 3.739468 8.069648 9.897522 4.831486 6.813949 27 C 2.841042 6.692245 8.788970 4.832756 5.585332 28 C 4.877475 8.960720 10.877338 3.508941 7.919124 29 C 4.225328 7.738619 9.875900 3.509230 6.886076 30 C 5.070406 8.811883 10.866679 2.596025 7.949328 31 C 6.474458 9.970789 12.051289 1.157967 9.279327 32 H 3.328553 4.934364 5.913741 10.940662 2.140959 33 H 3.029924 2.720542 4.205143 9.479808 2.159224 34 H 3.991352 3.302339 3.914612 11.058614 2.200556 35 H 2.749356 5.335502 7.093312 9.268021 2.809226 36 H 4.031435 5.490581 6.787804 11.021994 2.768254 37 H 3.215785 6.408760 7.849083 10.085435 3.494241 38 H 3.796411 2.055596 4.153760 9.735456 1.936663 39 H 5.212442 3.579647 4.910908 11.445202 2.724058 40 H 7.582252 5.775344 5.182116 15.049420 4.715371 41 H 7.523891 5.205752 5.608554 13.909849 4.717778 42 H 6.396941 3.226252 2.154750 13.064614 3.916324 43 H 3.358377 7.322033 8.671748 7.725769 5.769959 44 H 7.264282 2.101882 2.150719 12.353677 4.910881 45 H 4.092161 8.462311 10.132137 5.636000 7.099742 46 H 2.468000 5.925835 8.084879 5.652460 4.800907 47 H 5.842486 9.918370 11.772765 3.488053 8.900784 48 H 4.860687 7.885781 10.086230 3.488010 7.219991 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845126 4.493058 17 C 3.547194 3.661642 1.395470 3.582552 4.888083 18 C 3.670709 4.420326 5.879358 4.269420 2.216284 19 C 4.441564 4.372762 2.449539 4.858498 5.828232 20 C 4.721718 4.817099 2.436700 4.643152 6.143973 21 C 4.797853 2.528162 3.431149 6.003465 5.391949 22 C 3.914168 4.502750 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164616 6.511822 24 C 4.939292 5.566502 7.018205 5.311186 3.584966 25 C 5.598212 3.473441 4.010620 6.515595 6.179348 26 C 6.158889 6.712940 8.315886 6.568143 4.720253 27 C 5.223227 5.816093 7.022142 5.362503 4.126423 28 C 7.353567 7.851421 9.420746 7.641883 5.971158 29 C 6.586496 7.097366 8.296139 6.629261 5.512088 30 C 7.536131 8.018077 9.411334 7.667390 6.300801 31 C 8.920027 9.355743 10.719822 8.979326 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897963 4.203898 3.029682 35 H 2.159931 4.169750 3.512960 1.090458 2.735954 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749632 39 H 3.732506 3.917610 2.133169 3.573577 4.907363 40 H 5.160208 5.044359 3.426037 5.651287 6.478718 41 H 5.602445 5.736749 3.423540 5.338562 6.998338 42 H 4.941583 2.861129 3.751508 6.230571 5.525944 43 H 4.949067 5.360527 7.157288 5.826012 3.494441 44 H 6.457825 4.456508 4.797960 7.242708 7.037475 45 H 6.334224 6.884740 8.582903 6.862460 4.839426 46 H 4.577720 5.205615 6.170090 4.620162 3.725581 47 H 8.291227 8.760357 10.408985 8.610916 6.866593 48 H 7.057960 7.533722 8.547099 6.969692 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632394 6.767391 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400279 4.187309 6.864872 4.128047 4.807185 22 C 6.649518 7.246366 1.368321 8.004908 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908625 7.745530 1.475053 9.256217 9.116745 25 C 4.532543 4.156459 7.381295 5.129669 4.788947 26 C 9.123756 9.106418 2.508175 10.485430 10.473448 27 C 8.096036 7.515081 2.483990 9.392799 8.887788 28 C 10.319321 10.100449 3.778964 11.672534 11.479001 29 C 9.419328 8.686437 3.763419 10.697812 10.046575 30 C 10.451209 9.912551 4.266726 11.768530 11.285608 31 C 11.805141 11.138221 5.704768 13.107078 12.500006 32 H 2.765454 3.843352 4.315226 3.984448 4.807867 33 H 4.122917 4.471168 3.654325 5.449174 5.722864 34 H 2.942332 4.211022 4.673928 4.230574 5.211021 35 H 4.556160 3.776740 4.068853 5.573191 4.937093 36 H 3.387592 2.956004 5.334731 4.162752 3.802220 37 H 4.577959 4.587847 4.291160 5.535415 5.539268 38 H 3.963752 2.855140 4.915686 5.014317 4.169084 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333107 4.694760 7.089102 3.995693 5.206071 43 H 7.564736 8.281330 2.213397 8.911508 9.543470 44 H 5.406876 4.676018 8.122760 5.876330 5.191868 45 H 9.247610 9.498328 2.735501 10.612421 10.840042 46 H 7.326571 6.549357 2.672384 8.578574 7.911234 47 H 11.255777 11.134134 4.655524 12.617843 12.511313 48 H 9.758322 8.770113 4.633547 10.981272 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757428 8.824175 0.000000 24 C 7.927885 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218980 8.157915 0.000000 26 C 9.012353 3.023580 11.071413 1.401236 9.323932 27 C 8.091325 3.766462 9.712857 1.400757 7.972864 28 C 10.087393 4.405308 12.173986 2.421843 10.196563 29 C 9.271213 4.947949 10.947644 2.421762 8.973069 30 C 10.203571 5.203664 12.117464 2.791818 10.036443 31 C 11.465307 6.617546 13.394553 4.229876 11.154569 32 H 4.770394 4.231080 4.835997 5.697104 5.925031 33 H 3.246456 3.814683 6.102481 4.684900 3.888325 34 H 2.643254 4.438600 5.189350 5.964100 4.134463 35 H 6.320718 4.867873 5.699445 4.860004 6.509970 36 H 5.985847 5.798785 4.305962 6.373700 6.460863 37 H 6.875737 4.679302 5.931983 5.331542 7.535598 38 H 3.771417 5.620937 5.059966 5.619232 3.252220 39 H 4.683142 7.216723 3.372613 7.354126 4.242477 40 H 4.579187 8.521094 2.162894 9.984521 5.827212 41 H 5.644797 9.388120 2.141289 9.781826 5.304575 42 H 1.081180 6.856185 4.882331 8.266413 3.151920 43 H 7.552456 1.079888 9.794430 2.941804 8.485312 44 H 3.135258 8.549832 5.752526 8.770819 1.080467 45 H 9.158565 2.728233 11.316551 2.161789 9.692171 46 H 7.445026 4.029839 8.801543 2.146367 7.210187 47 H 10.962600 5.069663 13.168888 3.406335 11.134019 48 H 9.599459 5.890129 11.099446 3.406529 9.075896 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151113 8.075783 7.530090 8.391202 33 H 5.786704 4.960692 6.884732 6.204573 7.063412 34 H 6.995810 6.429952 8.227364 7.750871 8.559088 35 H 6.180088 4.658317 7.120033 5.841405 6.973966 36 H 7.649633 6.346194 8.706518 7.581267 8.675801 37 H 6.462060 5.534697 7.555410 6.775260 7.690937 38 H 6.958624 5.260793 7.820181 6.349979 7.554608 39 H 8.744969 6.944583 9.631068 8.024002 9.310150 40 H 11.155499 10.227877 12.390987 11.559719 12.575293 41 H 11.163002 9.422676 12.094964 10.502521 11.794155 42 H 9.281085 8.591523 10.435909 9.826232 10.682607 43 H 2.917284 4.303900 4.247985 5.302278 5.277670 44 H 9.943470 8.441739 10.715201 9.332822 10.435061 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388706 3.331486 0.000000 34 H 9.937574 2.564117 1.782712 0.000000 35 H 8.222558 3.061683 4.264268 4.697651 0.000000 36 H 9.960131 2.503629 4.746090 4.523807 1.777639 37 H 9.003546 2.488679 4.907940 4.832003 1.774801 38 H 8.734643 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296943 4.513388 4.671072 3.444026 40 H 13.940330 4.520142 6.127557 4.696905 6.459976 41 H 12.944512 5.781686 6.577701 6.218658 5.487900 42 H 11.991131 4.678805 3.637617 2.535338 6.706585 43 H 6.619899 5.167466 4.629958 5.200454 5.930455 44 H 11.464937 6.865115 4.777784 5.186223 7.124156 45 H 4.587563 6.826795 5.993626 7.001247 6.635657 46 H 4.601497 5.589850 4.455313 5.929071 3.817700 47 H 2.673790 8.951761 7.780649 9.068285 8.134841 48 H 2.673132 8.066148 6.689190 8.290316 6.069950 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799587 0.000000 39 H 3.088045 4.628126 2.393978 0.000000 40 H 4.983745 6.205698 5.989703 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502537 4.297242 42 H 6.207361 6.992187 4.582394 5.347792 4.209578 43 H 6.843343 5.656721 6.599118 8.271678 9.361419 44 H 7.147120 8.296639 3.769570 4.603998 6.602427 45 H 7.949974 6.661683 7.480009 9.249012 11.194647 46 H 5.529108 4.944687 4.338177 5.922142 9.465303 47 H 9.687183 8.461114 8.854998 10.690897 13.299187 48 H 7.836218 7.198911 6.441444 8.002398 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.430332 7.506894 0.000000 44 H 5.508107 4.168238 9.338742 0.000000 45 H 11.601070 9.305393 2.268914 10.391009 0.000000 46 H 8.400472 8.012637 4.772807 7.647568 4.294946 47 H 13.148242 11.264330 4.704702 11.663091 2.461867 48 H 10.447018 10.245172 6.322056 9.320980 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869172004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 820 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3292 2873. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000655 -0.000003153 -0.000001978 2 9 0.000000396 -0.000002424 -0.000000401 3 9 -0.000000234 0.000001264 0.000000231 4 8 -0.000000253 0.000001431 0.000000642 5 7 0.000000007 -0.000001138 0.000002985 6 7 -0.000000076 -0.000000170 -0.000001499 7 7 -0.000000219 0.000000248 0.000003828 8 7 -0.000000153 -0.000001310 0.000005060 9 7 -0.000000412 0.000002753 -0.000000579 10 6 -0.000000039 0.000000002 0.000000169 11 6 0.000000191 -0.000000434 -0.000001596 12 6 0.000000113 -0.000001413 0.000001399 13 6 -0.000000096 0.000000362 0.000000158 14 6 0.000000022 0.000001026 -0.000002806 15 6 0.000000444 -0.000001075 -0.000001657 16 6 0.000000150 -0.000000876 0.000000018 17 6 -0.000000310 0.000001918 0.000000494 18 6 0.000000097 -0.000001162 -0.000001585 19 6 0.000000164 -0.000000619 0.000000005 20 6 -0.000000384 0.000002261 0.000000477 21 6 0.000000055 -0.000002010 0.000003756 22 6 0.000000530 -0.000002822 -0.000001603 23 6 -0.000000173 0.000000989 0.000000135 24 6 0.000000235 -0.000000297 -0.000001305 25 6 -0.000000329 0.000000114 0.000005119 26 6 0.000000442 -0.000001109 -0.000001609 27 6 -0.000000167 0.000001345 -0.000000990 28 6 0.000000087 -0.000000276 -0.000001572 29 6 -0.000000099 0.000002076 -0.000000577 30 6 -0.000000044 0.000001317 -0.000001036 31 6 -0.000000469 0.000002047 -0.000000658 32 1 0.000000337 -0.000001427 -0.000002006 33 1 0.000000126 -0.000001428 0.000001561 34 1 0.000000346 -0.000002588 0.000000941 35 1 -0.000000171 0.000002005 -0.000002391 36 1 -0.000000054 0.000001489 -0.000002792 37 1 0.000000141 0.000000682 -0.000004046 38 1 -0.000000352 0.000001543 0.000001827 39 1 -0.000000500 0.000002902 0.000000668 40 1 0.000000252 -0.000001613 -0.000000265 41 1 -0.000000588 0.000003480 0.000000702 42 1 0.000000290 -0.000003140 0.000003239 43 1 0.000000711 -0.000003743 -0.000001878 44 1 -0.000000534 0.000001031 0.000006040 45 1 0.000000475 -0.000002331 -0.000002128 46 1 -0.000000302 0.000001896 -0.000000571 47 1 0.000000231 -0.000000941 -0.000001735 48 1 -0.000000539 0.000003318 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000061 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= -1.32D-11 DEPred=-5.25D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.84610309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.008453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554422 2.612611 2 9 0 -3.554105 -0.918767 1.742600 3 9 0 -6.940543 -0.985253 -1.485657 4 8 0 -0.784111 0.303323 -1.225317 5 7 0 -2.199468 2.004262 0.782267 6 7 0 1.568150 -1.038741 0.239114 7 7 0 -1.991281 2.741572 -0.328044 8 7 0 -3.824373 3.467261 0.764436 9 7 0 8.693696 0.786788 -1.728507 10 6 0 -1.506137 -0.181083 -0.119018 11 6 0 -0.868129 -1.540062 0.288625 12 6 0 -1.384159 0.833174 1.043666 13 6 0 -2.976523 -0.397992 -0.489640 14 6 0 -0.782420 -2.491864 -0.907164 15 6 0 0.497503 -1.352359 0.898673 16 6 0 -3.934369 -0.761369 0.455047 17 6 0 -3.421653 -0.240884 -1.802847 18 6 0 2.667400 -0.934176 1.067755 19 6 0 -5.270291 -0.964681 0.156682 20 6 0 -4.753938 -0.436068 -2.156029 21 6 0 -3.301383 2.439496 1.411880 22 6 0 2.413734 -1.176043 2.390426 23 6 0 -5.653377 -0.794657 -1.165177 24 6 0 3.971998 -0.574268 0.481008 25 6 0 -2.989401 3.607819 -0.293990 26 6 0 5.156432 -0.667208 1.223936 27 6 0 4.031453 -0.129897 -0.846064 28 6 0 6.373259 -0.316010 0.661489 29 6 0 5.243963 0.222298 -1.419657 30 6 0 6.418300 0.131032 -0.664597 31 6 0 7.678716 0.494280 -1.254015 32 1 0 -1.521194 -1.971813 1.054338 33 1 0 -0.339203 1.142124 1.125824 34 1 0 -1.713615 0.407231 1.991265 35 1 0 -0.121849 -2.073002 -1.666967 36 1 0 -1.771671 -2.649979 -1.342644 37 1 0 -0.383974 -3.456946 -0.587195 38 1 0 -1.023632 1.239239 -1.343983 39 1 0 -2.696359 0.033159 -2.559912 40 1 0 -5.980226 -1.242341 0.925483 41 1 0 -5.096630 -0.315105 -3.176440 42 1 0 -3.668963 1.986777 2.322308 43 1 0 3.092684 -1.145386 3.229619 44 1 0 -3.111389 4.364564 -1.055479 45 1 0 5.134127 -1.027944 2.246502 46 1 0 3.114014 -0.062616 -1.418719 47 1 0 7.287985 -0.391081 1.238498 48 1 0 5.287315 0.568432 -2.446213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533266 4.239683 6.295225 0.000000 5 N 4.974401 3.361753 6.046360 2.987779 0.000000 6 N 2.561298 5.339697 8.681910 3.078770 4.873380 7 N 5.886117 4.486432 6.302736 2.864859 1.348984 8 N 7.043143 4.501899 5.882033 4.817968 2.186550 9 N 9.345893 12.843914 15.736217 9.503460 11.244876 10 C 3.802850 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350598 2.386870 3.818164 12 C 3.569203 2.875147 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827081 14 C 3.953733 4.144650 6.366082 2.813235 5.007729 15 C 1.744947 4.161219 7.819483 2.982474 4.307448 16 C 5.222682 1.351728 3.585182 3.725765 3.281109 17 C 6.218364 3.612100 3.610718 2.754329 3.635551 18 C 2.535283 6.258017 9.941583 4.324640 5.692304 19 C 6.533479 2.337207 2.342529 4.862465 4.316936 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818014 3.383959 5.776514 4.225483 1.341662 22 C 1.715563 6.008409 10.127335 5.048598 5.829421 23 C 7.477917 3.588525 1.340086 4.991887 4.853450 24 C 3.981457 7.638883 11.095956 5.128575 6.695264 25 C 7.008521 4.995656 6.174779 4.080487 2.086557 26 C 4.699585 8.729591 12.400800 6.498525 7.838437 27 C 4.972455 8.053831 11.023856 4.849862 6.784575 28 C 6.074762 10.004233 13.502424 7.427756 8.881998 29 C 6.290039 9.418487 12.244375 6.031749 7.964202 30 C 6.756564 10.312398 13.430522 7.226259 8.936908 31 C 8.190395 11.711220 14.695762 8.465030 10.198284 32 H 2.790083 2.390678 6.065823 3.303992 4.042679 33 H 3.267980 3.868240 7.411023 2.535626 2.078918 34 H 3.213934 2.281997 6.430301 3.349803 2.061126 35 H 4.399204 4.973710 6.907290 2.506105 5.190311 36 H 4.819704 3.961426 5.432218 3.116253 5.134220 37 H 3.893090 4.681883 7.064354 3.834961 5.915762 38 H 5.159801 4.537321 6.322837 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911816 40 H 6.950557 2.580396 2.608045 5.832207 4.985487 41 H 8.324263 5.190448 2.589954 4.773589 5.426267 42 H 5.674320 2.965037 5.834106 4.872581 2.128720 43 H 2.451872 6.814865 11.087159 6.080687 6.626966 44 H 7.964927 5.994901 6.593028 4.683882 3.127289 45 H 4.425596 8.703517 12.638373 6.989373 8.069688 46 H 4.903157 7.429048 10.097022 3.920037 6.111416 47 H 6.776310 10.866623 14.499140 8.468253 9.795794 48 H 7.116036 9.895890 12.363540 6.198635 8.278684 6 7 8 9 10 6 N 0.000000 7 N 5.223216 0.000000 8 N 7.046937 2.253966 0.000000 9 N 7.614294 10.952223 13.042306 0.000000 10 C 3.211710 2.970011 4.411929 10.371298 0.000000 11 C 2.487817 4.469243 5.834299 10.045474 1.555651 12 C 3.587130 2.427379 3.601531 10.452284 1.547717 13 C 4.647117 3.294491 4.151112 11.795443 1.531810 14 C 2.991772 5.402367 6.896295 10.060861 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513736 4.081595 4.241359 12.908630 2.561756 17 C 5.450166 3.621608 4.528075 12.159083 2.551089 18 C 1.380554 6.096121 7.849061 6.862728 4.403861 19 C 6.839339 4.972240 4.701292 14.199102 3.854723 20 C 6.787395 4.590338 4.962780 13.509885 3.842218 21 C 6.098022 2.198853 1.322498 12.509012 3.526186 22 C 2.315602 6.491683 7.944689 7.762488 4.759480 23 C 7.360847 5.159133 5.023206 14.444958 4.320940 24 C 2.460230 6.870958 8.786222 5.387843 5.524907 25 C 6.530391 1.322040 1.355434 12.104165 4.072648 26 C 3.739476 8.069587 9.897466 4.831486 6.813933 27 C 2.841033 6.692309 8.789041 4.832755 5.585349 28 C 4.877480 8.960665 10.877290 3.508941 7.919109 29 C 4.225321 7.738676 9.875968 3.509230 6.886090 30 C 5.070406 8.811881 10.866688 2.596025 7.949326 31 C 6.474458 9.970786 12.051299 1.157967 9.279325 32 H 3.328553 4.934365 5.913730 10.940661 2.140959 33 H 3.029921 2.720539 4.205148 9.479806 2.159223 34 H 3.991347 3.302339 3.914613 11.058611 2.200557 35 H 2.749352 5.335504 7.093300 9.268010 2.809227 36 H 4.031433 5.490579 6.787783 11.021985 2.768252 37 H 3.215787 6.408761 7.849069 10.085432 3.494241 38 H 3.796409 2.055597 4.153753 9.735452 1.936663 39 H 5.212442 3.579646 4.910882 11.445197 2.724058 40 H 7.582252 5.775342 5.182084 15.049419 4.715371 41 H 7.523892 5.205749 5.608515 13.909844 4.717778 42 H 6.396939 3.226252 2.154750 13.064625 3.916313 43 H 3.358378 7.322029 8.671753 7.725778 5.769957 44 H 7.264280 2.101882 2.150719 12.353682 4.910876 45 H 4.092177 8.462209 10.132033 5.635999 7.099716 46 H 2.467980 5.925966 8.085011 5.652460 4.800943 47 H 5.842494 9.918283 11.772682 3.488053 8.900761 48 H 4.860676 7.885882 10.086344 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901756 3.061488 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167947 3.064737 1.393537 3.845129 4.493058 17 C 3.547196 3.661641 1.395470 3.582556 4.888084 18 C 3.670709 4.420321 5.879356 4.269421 2.216284 19 C 4.441565 4.372761 2.449539 4.858502 5.828232 20 C 4.721720 4.817098 2.436700 4.643157 6.143975 21 C 4.797844 2.528161 3.431129 6.003453 5.391946 22 C 3.914168 4.502744 6.160764 4.777122 2.434822 23 C 5.056458 5.074942 2.789130 5.164621 6.511823 24 C 4.939292 5.566498 7.018203 5.311186 3.584967 25 C 5.598206 3.473440 4.010607 6.515587 6.179346 26 C 6.158898 6.712897 8.315875 6.568175 4.720259 27 C 5.223216 5.816136 7.022153 5.362461 4.126417 28 C 7.353573 7.851383 9.420734 7.641908 5.971163 29 C 6.586487 7.097403 8.296148 6.629224 5.512084 30 C 7.536129 8.018076 9.411332 7.667385 6.300802 31 C 8.920025 9.355741 10.719820 8.979320 7.721008 32 H 1.095088 2.808352 2.641735 2.159567 2.117332 33 H 2.859158 1.092764 3.455016 4.187523 2.640856 34 H 2.721356 1.089914 2.897966 4.203899 3.029679 35 H 2.159930 4.169750 3.512964 1.090458 2.735952 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448619 2.687788 3.764322 3.749631 39 H 3.732507 3.917610 2.133168 3.573580 4.907364 40 H 5.160209 5.044359 3.426038 5.651291 6.478719 41 H 5.602447 5.736748 3.423539 5.338567 6.998340 42 H 4.941572 2.861129 3.751486 6.230558 5.525940 43 H 4.949066 5.360523 7.157287 5.826012 3.494440 44 H 6.457820 4.456507 4.797948 7.242700 7.037473 45 H 6.334242 6.884666 8.582887 6.862521 4.839439 46 H 4.577700 5.205703 6.170113 4.620079 3.725570 47 H 8.291238 8.760299 10.408969 8.610958 6.866599 48 H 7.057945 7.533785 8.547114 6.969632 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767390 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392056 8.106611 2.427897 0.000000 21 C 3.400256 4.187286 6.864871 4.128019 4.807157 22 C 6.649516 7.246365 1.368322 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745529 1.475054 9.256215 9.116745 25 C 4.532530 4.156441 7.381292 5.129651 4.788925 26 C 9.123745 9.106410 2.508176 10.485422 10.473444 27 C 8.096046 7.515087 2.483991 9.392806 8.887792 28 C 10.319311 10.100440 3.778965 11.672526 11.478996 29 C 9.419336 8.686441 3.763420 10.697817 10.046577 30 C 10.451208 9.912548 4.266728 11.768528 11.285605 31 C 11.805139 11.138217 5.704770 13.107075 12.500003 32 H 2.765455 3.843353 4.315227 3.984449 4.807869 33 H 4.122918 4.471166 3.654320 5.449174 5.722861 34 H 2.942336 4.211025 4.673920 4.230577 5.211024 35 H 4.556164 3.776748 4.068850 5.573197 4.937102 36 H 3.387596 2.956005 5.334731 4.162758 3.802225 37 H 4.577959 4.587849 4.291166 5.535416 5.539271 38 H 3.963752 2.855139 4.915682 5.014316 4.169083 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333079 4.694735 7.089102 3.995659 5.206040 43 H 7.564734 8.281330 2.213399 8.911506 9.543470 44 H 5.406864 4.676000 8.122756 5.876312 5.191845 45 H 9.247594 9.498318 2.735503 10.612410 10.840038 46 H 7.326593 6.549372 2.672384 8.578588 7.911243 47 H 11.255761 11.134122 4.655525 12.617830 12.511305 48 H 9.758337 8.770122 4.633548 10.981282 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757398 8.824175 0.000000 24 C 7.927886 2.536966 9.767618 0.000000 25 C 2.091005 7.699695 5.218958 8.157914 0.000000 26 C 9.012301 3.023575 11.071408 1.401236 9.323871 27 C 8.091388 3.766471 9.712861 1.400757 7.972935 28 C 10.087349 4.405306 12.173980 2.421843 10.196509 29 C 9.271273 4.947957 10.947647 2.421763 8.973136 30 C 10.203578 5.203668 12.117462 2.791819 10.036446 31 C 11.465314 6.617550 13.394550 4.229876 11.154573 32 H 4.770384 4.231081 4.835999 5.697105 5.925025 33 H 3.246462 3.814679 6.102479 4.684895 3.888326 34 H 2.643255 4.438591 5.189353 5.964094 4.134464 35 H 6.320709 4.867870 5.699453 4.859999 6.509965 36 H 5.985831 5.798786 4.305968 6.373698 6.460850 37 H 6.875725 4.679307 5.931986 5.331546 7.535590 38 H 3.771412 5.620933 5.059965 5.619228 3.252216 39 H 4.683123 7.216722 3.372613 7.354125 4.242460 40 H 4.579160 8.521093 2.162894 9.984521 5.827195 41 H 5.644769 9.388120 2.141289 9.781826 5.304551 42 H 1.081180 6.856186 4.882297 8.266416 3.151920 43 H 7.552459 1.079887 9.794428 2.941808 8.485313 44 H 3.135258 8.549829 5.752504 8.770817 1.080467 45 H 9.158469 2.728219 11.316546 2.161790 9.692064 46 H 7.445144 4.029851 8.801552 2.146367 7.210325 47 H 10.962524 5.069657 13.168879 3.406335 11.133930 48 H 9.599557 5.890139 11.099451 3.406530 9.076011 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805986 6.151103 8.075791 7.530081 8.391201 33 H 5.786650 4.960747 6.884687 6.204618 7.063410 34 H 6.995767 6.429988 8.227327 7.750901 8.559085 35 H 6.180116 4.658267 7.120053 5.841361 6.973956 36 H 7.649662 6.346153 8.706541 7.581229 8.675794 37 H 6.462115 5.534642 7.555454 6.775212 7.690937 38 H 6.958588 5.260830 7.820148 6.350011 7.554605 39 H 8.744961 6.944589 9.631060 8.024006 9.310146 40 H 11.155493 10.227885 12.390980 11.559726 12.575292 41 H 11.163000 9.422677 12.094960 10.502521 11.794152 42 H 9.281038 8.591583 10.435870 9.826288 10.682616 43 H 2.917272 4.303917 4.247980 5.302295 5.277678 44 H 9.943406 8.441814 10.715144 9.332893 10.435064 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388704 3.331489 0.000000 34 H 9.937570 2.564120 1.782712 0.000000 35 H 8.222548 3.061683 4.264265 4.697652 0.000000 36 H 9.960123 2.503631 4.746088 4.523809 1.777639 37 H 9.003544 2.488678 4.907940 4.832004 1.774801 38 H 8.734639 4.038609 2.564727 3.506022 3.447966 39 H 10.467100 4.296944 4.513385 4.671073 3.444033 40 H 13.940329 4.520144 6.127557 4.696909 6.459983 41 H 12.944508 5.781687 6.577698 6.218661 5.487910 42 H 11.991141 4.678793 3.637626 2.535339 6.706575 43 H 6.619907 5.167465 4.629957 5.200446 5.930451 44 H 11.464941 6.865109 4.777784 5.186223 7.124151 45 H 4.587562 6.826817 5.993534 7.001174 6.635712 46 H 4.601496 5.589830 4.455424 5.929144 3.817602 47 H 2.673790 8.951774 7.780579 9.068228 8.134877 48 H 2.673132 8.066133 6.689266 8.290369 6.069881 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088044 4.628128 2.393977 0.000000 40 H 4.983751 6.205700 5.989703 4.955669 0.000000 41 H 4.457555 6.227719 4.728974 2.502538 4.297242 42 H 6.207343 6.992173 4.582388 5.347771 4.209544 43 H 6.843343 5.656724 6.599116 8.271678 9.361418 44 H 7.147106 8.296632 3.769565 4.603981 6.602411 45 H 7.950032 6.661780 7.479953 9.249003 11.194637 46 H 5.529028 4.944575 4.338263 5.922156 9.465318 47 H 9.687223 8.461184 8.854950 10.690885 13.299175 48 H 7.836155 7.198828 6.441502 8.002406 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129692 0.000000 43 H 10.430332 7.506899 0.000000 44 H 5.508082 4.168238 9.338744 0.000000 45 H 11.601070 9.305304 2.268877 10.390897 0.000000 46 H 8.400476 8.012745 4.772829 7.647712 4.294946 47 H 13.148237 11.264261 4.704689 11.662996 2.461864 48 H 10.447018 10.245264 6.322077 9.321104 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893966 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9878302718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000624 -0.000003146 -0.000001690 2 9 0.000000382 -0.000002431 -0.000000317 3 9 -0.000000274 0.000001271 0.000000176 4 8 -0.000000259 0.000001372 0.000000651 5 7 -0.000000308 -0.000001226 0.000002873 6 7 -0.000000077 -0.000000318 -0.000001375 7 7 -0.000000417 0.000000333 0.000003966 8 7 -0.000000080 -0.000001198 0.000005241 9 7 -0.000000395 0.000002787 -0.000000563 10 6 0.000000026 0.000000084 0.000000114 11 6 0.000000213 -0.000000516 -0.000001561 12 6 0.000000298 -0.000001421 0.000001359 13 6 -0.000000124 0.000000258 0.000000506 14 6 -0.000000009 0.000001118 -0.000002716 15 6 0.000000317 -0.000000976 -0.000002064 16 6 0.000000431 -0.000000825 -0.000000241 17 6 -0.000000436 0.000001936 0.000000382 18 6 0.000000608 -0.000001062 -0.000001371 19 6 -0.000000167 -0.000000618 -0.000000288 20 6 -0.000000228 0.000002293 0.000000424 21 6 0.000000198 -0.000001880 0.000003792 22 6 0.000000430 -0.000002727 -0.000001947 23 6 -0.000000112 0.000000905 0.000000543 24 6 0.000000068 -0.000000331 -0.000001361 25 6 -0.000000153 0.000000017 0.000004843 26 6 0.000000107 -0.000001157 -0.000001706 27 6 -0.000000143 0.000001295 -0.000000675 28 6 0.000000270 -0.000000298 -0.000001645 29 6 -0.000000354 0.000002159 -0.000000673 30 6 -0.000000179 0.000001253 -0.000000763 31 6 -0.000000174 0.000002052 -0.000000857 32 1 0.000000328 -0.000001447 -0.000002026 33 1 0.000000111 -0.000001395 0.000001649 34 1 0.000000301 -0.000002626 0.000000921 35 1 -0.000000175 0.000001989 -0.000002417 36 1 -0.000000078 0.000001471 -0.000002803 37 1 0.000000167 0.000000643 -0.000004056 38 1 -0.000000326 0.000001554 0.000001815 39 1 -0.000000519 0.000002896 0.000000653 40 1 0.000000317 -0.000001610 -0.000000249 41 1 -0.000000589 0.000003470 0.000000711 42 1 0.000000265 -0.000003218 0.000003217 43 1 0.000000705 -0.000003732 -0.000001894 44 1 -0.000000569 0.000001050 0.000006065 45 1 0.000000508 -0.000002413 -0.000002136 46 1 -0.000000288 0.000001975 -0.000000559 47 1 0.000000258 -0.000001003 -0.000001767 48 1 -0.000000501 0.000003390 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006065 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000054 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.32D-11 DEPred=-6.01D-11 R=-3.86D-01 Trust test=-3.86D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.84364973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59406 0.40594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 -0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 -0.00000 0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12404 -0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.234514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554402 2.612618 2 9 0 -3.554108 -0.918767 1.742600 3 9 0 -6.940539 -0.985272 -1.485664 4 8 0 -0.784111 0.303322 -1.225316 5 7 0 -2.199475 2.004265 0.782261 6 7 0 1.568151 -1.038738 0.239116 7 7 0 -1.991289 2.741571 -0.328053 8 7 0 -3.824372 3.467273 0.764434 9 7 0 8.693699 0.786777 -1.728511 10 6 0 -1.506139 -0.181081 -0.119016 11 6 0 -0.868129 -1.540058 0.288631 12 6 0 -1.384165 0.833178 1.043665 13 6 0 -2.976523 -0.397995 -0.489640 14 6 0 -0.782419 -2.491864 -0.907154 15 6 0 0.497504 -1.352351 0.898677 16 6 0 -3.934370 -0.761373 0.455045 17 6 0 -3.421651 -0.240892 -1.802848 18 6 0 2.667401 -0.934170 1.067757 19 6 0 -5.270291 -0.964689 0.156679 20 6 0 -4.753935 -0.436082 -2.156033 21 6 0 -3.301384 2.439507 1.411878 22 6 0 2.413735 -1.176026 2.390430 23 6 0 -5.653375 -0.794670 -1.165181 24 6 0 3.972000 -0.574266 0.481008 25 6 0 -2.989404 3.607824 -0.293997 26 6 0 5.156439 -0.667248 1.223923 27 6 0 4.031449 -0.129857 -0.846052 28 6 0 6.373267 -0.316053 0.661474 29 6 0 5.243959 0.222335 -1.419645 30 6 0 6.418303 0.131027 -0.664598 31 6 0 7.678719 0.494272 -1.254018 32 1 0 -1.521192 -1.971808 1.054346 33 1 0 -0.339210 1.142130 1.125827 34 1 0 -1.713624 0.407237 1.991264 35 1 0 -0.121852 -2.073003 -1.666961 36 1 0 -1.771671 -2.649986 -1.342631 37 1 0 -0.383968 -3.456944 -0.587182 38 1 0 -1.023635 1.239237 -1.343985 39 1 0 -2.696357 0.033150 -2.559913 40 1 0 -5.980226 -1.242350 0.925479 41 1 0 -5.096625 -0.315123 -3.176445 42 1 0 -3.668964 1.986792 2.322309 43 1 0 3.092685 -1.145361 3.229623 44 1 0 -3.111391 4.364567 -1.055487 45 1 0 5.134136 -1.028016 2.246478 46 1 0 3.114006 -0.062545 -1.418696 47 1 0 7.287997 -0.391156 1.238473 48 1 0 5.287308 0.568498 -2.446192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533262 4.239683 6.295226 0.000000 5 N 4.974398 3.361755 6.046363 2.987780 0.000000 6 N 2.561299 5.339701 8.681909 3.078771 4.873385 7 N 5.886113 4.486433 6.302738 2.864859 1.348984 8 N 7.043139 4.501910 5.882057 4.817974 2.186550 9 N 9.345893 12.843920 15.736217 9.503463 11.244887 10 C 3.802848 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386870 3.818165 12 C 3.569200 2.875148 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827082 14 C 3.953734 4.144647 6.366078 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982472 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218363 3.612100 3.610718 2.754329 3.635552 18 C 2.535283 6.258021 9.941584 4.324640 5.692309 19 C 6.533481 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107543 2.352072 4.143966 4.595012 21 C 5.818012 3.383970 5.776531 4.225487 1.341662 22 C 1.715563 6.008413 10.127337 5.048595 5.829423 23 C 7.477918 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638888 11.095956 5.128576 6.695273 25 C 7.008518 4.995662 6.174793 4.080491 2.086557 26 C 4.699586 8.729600 12.400802 6.498532 7.838464 27 C 4.972454 8.053830 11.023854 4.849856 6.784563 28 C 6.074763 10.004243 13.502425 7.427763 8.882025 29 C 6.290038 9.418487 12.244374 6.031746 7.964193 30 C 6.756563 10.312403 13.430522 7.226261 8.936918 31 C 8.190394 11.711226 14.695762 8.465033 10.198295 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267973 3.868240 7.411024 2.535628 2.078918 34 H 3.213935 2.281995 6.430299 3.349802 2.061125 35 H 4.399207 4.973706 6.907281 2.506105 5.190311 36 H 4.819704 3.961421 5.432213 3.116258 5.134222 37 H 3.893093 4.681882 7.064351 3.834961 5.915762 38 H 5.159798 4.537322 6.322838 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347515 3.911817 40 H 6.950559 2.580395 2.608045 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426269 42 H 5.674318 2.965051 5.834126 4.872585 2.128720 43 H 2.451872 6.814869 11.087161 6.080684 6.626966 44 H 7.964923 5.994907 6.593042 4.683886 3.127289 45 H 4.425597 8.703530 12.638374 6.989382 8.069728 46 H 4.903155 7.429042 10.097019 3.920022 6.111382 47 H 6.776310 10.866635 14.499143 8.468263 9.795830 48 H 7.116034 9.895887 12.363538 6.198628 8.278662 6 7 8 9 10 6 N 0.000000 7 N 5.223221 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614295 10.952235 13.042313 0.000000 10 C 3.211712 2.970011 4.411936 10.371302 0.000000 11 C 2.487817 4.469243 5.834306 10.045475 1.555651 12 C 3.587136 2.427380 3.601532 10.452294 1.547717 13 C 4.647118 3.294491 4.151126 11.795446 1.531810 14 C 2.991771 5.402367 6.896303 10.060861 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513738 4.081596 4.241375 12.908633 2.561756 17 C 5.450166 3.621608 4.528091 12.159084 2.551089 18 C 1.380554 6.096125 7.849064 6.862728 4.403863 19 C 6.839340 4.972242 4.701312 14.199105 3.854723 20 C 6.787394 4.590338 4.962801 13.509886 3.842218 21 C 6.098028 2.198853 1.322498 12.509020 3.526192 22 C 2.315602 6.491683 7.944688 7.762487 4.759480 23 C 7.360847 5.159134 5.023229 14.444959 4.320940 24 C 2.460231 6.870965 8.786226 5.387843 5.524910 25 C 6.530395 1.322040 1.355434 12.104174 4.072652 26 C 3.739473 8.069615 9.897492 4.831486 6.813941 27 C 2.841036 6.692293 8.789023 4.832755 5.585345 28 C 4.877478 8.960693 10.877315 3.508941 7.919117 29 C 4.225323 7.738665 9.875953 3.509230 6.886088 30 C 5.070406 8.811891 10.866694 2.596025 7.949330 31 C 6.474458 9.970798 12.051306 1.157967 9.279329 32 H 3.328552 4.934365 5.913737 10.940661 2.140959 33 H 3.029929 2.720541 4.205145 9.479818 2.159224 34 H 3.991355 3.302339 3.914612 11.058622 2.200557 35 H 2.749353 5.335503 7.093306 9.268013 2.809226 36 H 4.031433 5.490581 6.787794 11.021987 2.768253 37 H 3.215782 6.408761 7.849077 10.085426 3.494241 38 H 3.796412 2.055597 4.153757 9.735459 1.936663 39 H 5.212441 3.579646 4.910896 11.445198 2.724058 40 H 7.582253 5.775344 5.182103 15.049422 4.715371 41 H 7.523891 5.205750 5.608536 13.909843 4.717778 42 H 6.396945 3.226252 2.154750 13.064632 3.916319 43 H 3.358377 7.322028 8.671749 7.725775 5.769957 44 H 7.264285 2.101882 2.150719 12.353692 4.910879 45 H 4.092171 8.462250 10.132075 5.635999 7.099727 46 H 2.467987 5.925926 8.084971 5.652460 4.800933 47 H 5.842491 9.918322 11.772719 3.488053 8.900771 48 H 4.860680 7.885856 10.086313 3.488010 7.220009 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845125 4.493058 17 C 3.547196 3.661641 1.395470 3.582554 4.888083 18 C 3.670709 4.420327 5.879358 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858498 5.828233 20 C 4.721720 4.817098 2.436700 4.643154 6.143974 21 C 4.797849 2.528162 3.431141 6.003459 5.391949 22 C 3.914168 4.502747 6.160765 4.777122 2.434822 23 C 5.056457 5.074943 2.789130 5.164616 6.511823 24 C 4.939292 5.566506 7.018205 5.311185 3.584967 25 C 5.598210 3.473441 4.010614 6.515592 6.179347 26 C 6.158895 6.712919 8.315880 6.568162 4.720257 27 C 5.223220 5.816128 7.022150 5.362475 4.126419 28 C 7.353571 7.851404 9.420740 7.641897 5.971161 29 C 6.586490 7.097398 8.296146 6.629235 5.512086 30 C 7.536130 8.018085 9.411335 7.667385 6.300801 31 C 8.920026 9.355751 10.719822 8.979319 7.721008 32 H 1.095088 2.808351 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897964 4.203898 3.029683 35 H 2.159930 4.169750 3.512959 1.090458 2.735953 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749630 39 H 3.732507 3.917609 2.133168 3.573579 4.907363 40 H 5.160208 5.044359 3.426038 5.651286 6.478720 41 H 5.602446 5.736748 3.423540 5.338564 6.998339 42 H 4.941578 2.861129 3.751499 6.230565 5.525944 43 H 4.949067 5.360524 7.157287 5.826013 3.494441 44 H 6.457823 4.456508 4.797955 7.242705 7.037474 45 H 6.334235 6.884698 8.582894 6.862498 4.839434 46 H 4.577708 5.205679 6.170106 4.620107 3.725574 47 H 8.291234 8.760328 10.408976 8.610941 6.866597 48 H 7.057950 7.533771 8.547111 6.969651 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400269 4.187299 6.864875 4.128035 4.807172 22 C 6.649519 7.246364 1.368322 8.004909 8.520173 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908627 7.745529 1.475054 9.256218 9.116744 25 C 4.532538 4.156451 7.381296 5.129662 4.788937 26 C 9.123752 9.106413 2.508176 10.485427 10.473445 27 C 8.096045 7.515084 2.483991 9.392805 8.887789 28 C 10.319317 10.100443 3.778965 11.672531 11.478997 29 C 9.419335 8.686439 3.763419 10.697817 10.046575 30 C 10.451211 9.912549 4.266728 11.768531 11.285605 31 C 11.805142 11.138218 5.704769 13.107078 12.500003 32 H 2.765455 3.843354 4.315227 3.984449 4.807870 33 H 4.122918 4.471167 3.654326 5.449174 5.722862 34 H 2.942334 4.211023 4.673929 4.230575 5.211022 35 H 4.556159 3.776741 4.068852 5.573190 4.937094 36 H 3.387590 2.956005 5.334730 4.162751 3.802222 37 H 4.577958 4.587848 4.291161 5.535414 5.539270 38 H 3.963752 2.855140 4.915684 5.014317 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333095 4.694749 7.089107 3.995678 5.206057 43 H 7.564736 8.281329 2.213398 8.911509 9.543469 44 H 5.406872 4.676010 8.122759 5.876323 5.191858 45 H 9.247602 9.498321 2.735502 10.612416 10.840039 46 H 7.326587 6.549366 2.672384 8.578584 7.911238 47 H 11.255769 11.134126 4.655525 12.617837 12.511307 48 H 9.758334 8.770118 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757415 8.824176 0.000000 24 C 7.927892 2.536966 9.767618 0.000000 25 C 2.091005 7.699694 5.218971 8.157920 0.000000 26 C 9.012326 3.023577 11.071411 1.401236 9.323898 27 C 8.091373 3.766468 9.712859 1.400757 7.972917 28 C 10.087373 4.405307 12.173983 2.421843 10.196536 29 C 9.271260 4.947954 10.947646 2.421763 8.973121 30 C 10.203585 5.203666 12.117463 2.791818 10.036454 31 C 11.465322 6.617548 13.394551 4.229876 11.154582 32 H 4.770389 4.231081 4.835999 5.697104 5.925028 33 H 3.246458 3.814679 6.102480 4.684905 3.888325 34 H 2.643255 4.438598 5.189351 5.964104 4.134463 35 H 6.320714 4.867873 5.699445 4.860001 6.509968 36 H 5.985840 5.798786 4.305963 6.373698 6.460858 37 H 6.875732 4.679306 5.931984 5.331540 7.535595 38 H 3.771415 5.620931 5.059965 5.619231 3.252219 39 H 4.683133 7.216720 3.372613 7.354124 4.242469 40 H 4.579176 8.521096 2.162894 9.984523 5.827206 41 H 5.644784 9.388119 2.141289 9.781824 5.304564 42 H 1.081180 6.856186 4.882316 8.266422 3.151920 43 H 7.552457 1.079887 9.794430 2.941807 8.485309 44 H 3.135258 8.549827 5.752517 8.770822 1.080467 45 H 9.158509 2.728225 11.316549 2.161789 9.692107 46 H 7.445109 4.029847 8.801548 2.146367 7.210283 47 H 10.962560 5.069660 13.168883 3.406335 11.133969 48 H 9.599532 5.890135 11.099449 3.406530 9.075980 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151107 8.075788 7.530084 8.391201 33 H 5.786677 4.960737 6.884712 6.204613 7.063422 34 H 6.995791 6.429983 8.227350 7.750900 8.559096 35 H 6.180106 4.658284 7.120045 5.841376 6.973959 36 H 7.649650 6.346167 8.706531 7.581241 8.675795 37 H 6.462090 5.534656 7.555432 6.775223 7.690931 38 H 6.958602 5.260820 7.820163 6.350004 7.554610 39 H 8.744963 6.944585 9.631062 8.024003 9.310146 40 H 11.155498 10.227884 12.390985 11.559726 12.575295 41 H 11.162999 9.422675 12.094960 10.502519 11.794151 42 H 9.281062 8.591569 10.435893 9.826277 10.682622 43 H 2.917277 4.303911 4.247982 5.302288 5.277675 44 H 9.943434 8.441794 10.715171 9.332876 10.435072 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388716 3.331486 0.000000 34 H 9.937582 2.564117 1.782712 0.000000 35 H 8.222550 3.061683 4.264269 4.697652 0.000000 36 H 9.960124 2.503630 4.746090 4.523807 1.777639 37 H 9.003538 2.488679 4.907941 4.832003 1.774801 38 H 8.734645 4.038609 2.564729 3.506022 3.447965 39 H 10.467101 4.296945 4.513386 4.671072 3.444027 40 H 13.940332 4.520144 6.127557 4.696907 6.459976 41 H 12.944507 5.781689 6.577699 6.218659 5.487901 42 H 11.991148 4.678800 3.637621 2.535338 6.706580 43 H 6.619904 5.167466 4.629954 5.200452 5.930455 44 H 11.464950 6.865113 4.777784 5.186223 7.124154 45 H 4.587562 6.826809 5.993573 7.001207 6.635692 46 H 4.601497 5.589837 4.455394 5.929126 3.817637 47 H 2.673790 8.951769 7.780613 9.068258 8.134864 48 H 2.673132 8.066138 6.689250 8.290359 6.069904 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799588 0.000000 39 H 3.088048 4.628127 2.393977 0.000000 40 H 4.983744 6.205697 5.989703 4.955669 0.000000 41 H 4.457554 6.227717 4.728974 2.502537 4.297242 42 H 6.207351 6.992181 4.582392 5.347782 4.209564 43 H 6.843343 5.656724 6.599113 8.271676 9.361421 44 H 7.147115 8.296637 3.769568 4.603990 6.602421 45 H 7.950010 6.661741 7.479974 9.249005 11.194643 46 H 5.529057 4.944611 4.338236 5.922149 9.465313 47 H 9.687207 8.461153 8.854970 10.690888 13.299182 48 H 7.836176 7.198852 6.441486 8.002402 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430331 7.506897 0.000000 44 H 5.508096 4.168238 9.338739 0.000000 45 H 11.601069 9.305342 2.268891 10.390941 0.000000 46 H 8.400473 8.012714 4.772820 7.647667 4.294946 47 H 13.148237 11.264294 4.704694 11.663037 2.461865 48 H 10.447015 10.245241 6.322069 9.321070 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871400192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3067 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3047 1897. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000618 -0.000003149 -0.000001861 2 9 0.000000404 -0.000002424 -0.000000347 3 9 -0.000000230 0.000001267 0.000000216 4 8 -0.000000258 0.000001399 0.000000639 5 7 -0.000000076 -0.000001206 0.000002910 6 7 0.000000125 -0.000000190 -0.000001450 7 7 -0.000000307 0.000000285 0.000003898 8 7 -0.000000120 -0.000001234 0.000005106 9 7 -0.000000353 0.000002783 -0.000000598 10 6 -0.000000009 0.000000052 0.000000144 11 6 0.000000198 -0.000000468 -0.000001607 12 6 0.000000166 -0.000001403 0.000001375 13 6 -0.000000067 0.000000328 0.000000300 14 6 0.000000009 0.000001063 -0.000002767 15 6 0.000000221 -0.000001085 -0.000001727 16 6 0.000000195 -0.000000864 -0.000000078 17 6 -0.000000373 0.000001923 0.000000425 18 6 0.000000438 -0.000001097 -0.000001478 19 6 0.000000035 -0.000000615 -0.000000136 20 6 -0.000000356 0.000002260 0.000000486 21 6 0.000000096 -0.000001951 0.000003776 22 6 0.000000505 -0.000002762 -0.000001887 23 6 -0.000000125 0.000000958 0.000000295 24 6 0.000000061 -0.000000310 -0.000001368 25 6 -0.000000274 0.000000063 0.000005017 26 6 0.000000177 -0.000001155 -0.000001694 27 6 -0.000000156 0.000001296 -0.000000713 28 6 0.000000209 -0.000000296 -0.000001583 29 6 -0.000000251 0.000002119 -0.000000618 30 6 -0.000000064 0.000001310 -0.000000964 31 6 -0.000000416 0.000002024 -0.000000703 32 1 0.000000329 -0.000001440 -0.000002005 33 1 0.000000135 -0.000001418 0.000001596 34 1 0.000000324 -0.000002611 0.000000946 35 1 -0.000000166 0.000002004 -0.000002410 36 1 -0.000000067 0.000001483 -0.000002794 37 1 0.000000155 0.000000666 -0.000004044 38 1 -0.000000340 0.000001554 0.000001821 39 1 -0.000000502 0.000002900 0.000000661 40 1 0.000000283 -0.000001609 -0.000000264 41 1 -0.000000582 0.000003476 0.000000710 42 1 0.000000278 -0.000003179 0.000003245 43 1 0.000000695 -0.000003738 -0.000001886 44 1 -0.000000546 0.000001033 0.000006051 45 1 0.000000509 -0.000002370 -0.000002126 46 1 -0.000000270 0.000001941 -0.000000571 47 1 0.000000255 -0.000000972 -0.000001748 48 1 -0.000000514 0.000003358 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000022 Search for a local minimum. Step number 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= -5.46D-12 DEPred=-2.23D-11 R= 2.44D-01 Trust test= 2.44D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.35302341D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02887 0.00000 0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 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0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.175106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554400 2.612617 2 9 0 -3.554109 -0.918771 1.742599 3 9 0 -6.940539 -0.985271 -1.485666 4 8 0 -0.784111 0.303326 -1.225314 5 7 0 -2.199477 2.004264 0.782265 6 7 0 1.568152 -1.038738 0.239116 7 7 0 -1.991290 2.741573 -0.328047 8 7 0 -3.824375 3.467270 0.764439 9 7 0 8.693701 0.786770 -1.728513 10 6 0 -1.506139 -0.181080 -0.119016 11 6 0 -0.868128 -1.540057 0.288630 12 6 0 -1.384167 0.833177 1.043668 13 6 0 -2.976523 -0.397994 -0.489640 14 6 0 -0.782418 -2.491861 -0.907157 15 6 0 0.497504 -1.352350 0.898676 16 6 0 -3.934370 -0.761374 0.455044 17 6 0 -3.421651 -0.240889 -1.802848 18 6 0 2.667401 -0.934169 1.067757 19 6 0 -5.270291 -0.964691 0.156677 20 6 0 -4.753934 -0.436079 -2.156033 21 6 0 -3.301388 2.439504 1.411881 22 6 0 2.413735 -1.176024 2.390430 23 6 0 -5.653375 -0.794670 -1.165183 24 6 0 3.972001 -0.574266 0.481008 25 6 0 -2.989407 3.607824 -0.293991 26 6 0 5.156438 -0.667236 1.223926 27 6 0 4.031452 -0.129871 -0.846057 28 6 0 6.373266 -0.316042 0.661477 29 6 0 5.243962 0.222319 -1.419650 30 6 0 6.418304 0.131024 -0.664600 31 6 0 7.678721 0.494267 -1.254020 32 1 0 -1.521191 -1.971808 1.054344 33 1 0 -0.339212 1.142130 1.125831 34 1 0 -1.713626 0.407234 1.991265 35 1 0 -0.121851 -2.072998 -1.666963 36 1 0 -1.771669 -2.649983 -1.342633 37 1 0 -0.383966 -3.456940 -0.587187 38 1 0 -1.023635 1.239241 -1.343981 39 1 0 -2.696356 0.033155 -2.559912 40 1 0 -5.980226 -1.242354 0.925476 41 1 0 -5.096624 -0.315118 -3.176446 42 1 0 -3.668968 1.986787 2.322311 43 1 0 3.092685 -1.145360 3.229622 44 1 0 -3.111394 4.364569 -1.055480 45 1 0 5.134134 -1.027993 2.246485 46 1 0 3.114010 -0.062569 -1.418705 47 1 0 7.287995 -0.391136 1.238479 48 1 0 5.287312 0.568471 -2.446201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533261 4.239683 6.295226 0.000000 5 N 4.974396 3.361756 6.046363 2.987779 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873387 7 N 5.886111 4.486434 6.302738 2.864859 1.348984 8 N 7.043137 4.501910 5.882055 4.817973 2.186550 9 N 9.345893 12.843922 15.736217 9.503465 11.244893 10 C 3.802847 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569198 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953736 4.144646 6.366077 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258022 9.941584 4.324639 5.692311 19 C 6.533481 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818010 3.383970 5.776529 4.225487 1.341662 22 C 1.715563 6.008413 10.127337 5.048594 5.829422 23 C 7.477918 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638889 11.095956 5.128577 6.695275 25 C 7.008515 4.995663 6.174792 4.080490 2.086557 26 C 4.699586 8.729600 12.400802 6.498530 7.838461 27 C 4.972454 8.053833 11.023855 4.849860 6.784574 28 C 6.074763 10.004243 13.502425 7.427762 8.882023 29 C 6.290038 9.418491 12.244374 6.031749 7.964204 30 C 6.756563 10.312405 13.430523 7.226263 8.936923 31 C 8.190394 11.711228 14.695762 8.465034 10.198301 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267970 3.868240 7.411024 2.535628 2.078918 34 H 3.213933 2.281995 6.430299 3.349803 2.061125 35 H 4.399208 4.973706 6.907280 2.506104 5.190310 36 H 4.819705 3.961419 5.432212 3.116259 5.134221 37 H 3.893094 4.681882 7.064351 3.834961 5.915762 38 H 5.159795 4.537322 6.322838 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347515 3.911816 40 H 6.950559 2.580395 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674316 2.965050 5.834123 4.872585 2.128720 43 H 2.451872 6.814870 11.087161 6.080682 6.626965 44 H 7.964921 5.994908 6.593042 4.683886 3.127289 45 H 4.425597 8.703528 12.638374 6.989379 8.069720 46 H 4.903156 7.429046 10.097020 3.920029 6.111400 47 H 6.776310 10.866634 14.499142 8.468261 9.795825 48 H 7.116034 9.895891 12.363538 6.198633 8.278678 6 7 8 9 10 6 N 0.000000 7 N 5.223222 0.000000 8 N 7.046945 2.253966 0.000000 9 N 7.614294 10.952241 13.042320 0.000000 10 C 3.211713 2.970011 4.411935 10.371304 0.000000 11 C 2.487817 4.469243 5.834306 10.045474 1.555651 12 C 3.587138 2.427380 3.601532 10.452299 1.547717 13 C 4.647118 3.294492 4.151125 11.795448 1.531810 14 C 2.991770 5.402367 6.896303 10.060858 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513738 4.081596 4.241375 12.908635 2.561756 17 C 5.450166 3.621608 4.528090 12.159085 2.551089 18 C 1.380554 6.096126 7.849066 6.862728 4.403863 19 C 6.839341 4.972242 4.701311 14.199106 3.854723 20 C 6.787394 4.590338 4.962799 13.509886 3.842218 21 C 6.098030 2.198853 1.322498 12.509027 3.526191 22 C 2.315601 6.491682 7.944688 7.762487 4.759480 23 C 7.360847 5.159134 5.023227 14.444960 4.320940 24 C 2.460230 6.870967 8.786230 5.387843 5.524911 25 C 6.530397 1.322040 1.355434 12.104181 4.072652 26 C 3.739473 8.069611 9.897489 4.831486 6.813940 27 C 2.841035 6.692305 8.789035 4.832755 5.585349 28 C 4.877478 8.960690 10.877313 3.508941 7.919117 29 C 4.225322 7.738677 9.875966 3.509230 6.886091 30 C 5.070406 8.811896 10.866700 2.596025 7.949331 31 C 6.474458 9.970803 12.051313 1.157967 9.279330 32 H 3.328552 4.934365 5.913736 10.940661 2.140959 33 H 3.029932 2.720540 4.205145 9.479824 2.159224 34 H 3.991357 3.302339 3.914612 11.058627 2.200557 35 H 2.749353 5.335503 7.093305 9.268010 2.809226 36 H 4.031433 5.490582 6.787793 11.021984 2.768254 37 H 3.215780 6.408760 7.849077 10.085422 3.494241 38 H 3.796412 2.055597 4.153757 9.735461 1.936663 39 H 5.212442 3.579646 4.910894 11.445198 2.724058 40 H 7.582253 5.775344 5.182103 15.049423 4.715371 41 H 7.523891 5.205750 5.608534 13.909843 4.717778 42 H 6.396947 3.226252 2.154750 13.064639 3.916319 43 H 3.358377 7.322026 8.671748 7.725776 5.769956 44 H 7.264286 2.101882 2.150719 12.353698 4.910879 45 H 4.092172 8.462240 10.132065 5.635999 7.099724 46 H 2.467985 5.925946 8.084991 5.652460 4.800939 47 H 5.842492 9.918316 11.772713 3.488053 8.900770 48 H 4.860679 7.885874 10.086332 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845125 4.493059 17 C 3.547196 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420328 5.879358 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858497 5.828233 20 C 4.721720 4.817098 2.436700 4.643154 6.143974 21 C 4.797849 2.528162 3.431140 6.003459 5.391949 22 C 3.914168 4.502746 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164616 6.511823 24 C 4.939292 5.566508 7.018206 5.311184 3.584967 25 C 5.598210 3.473441 4.010614 6.515592 6.179347 26 C 6.158895 6.712916 8.315880 6.568164 4.720258 27 C 5.223219 5.816137 7.022153 5.362469 4.126419 28 C 7.353571 7.851404 9.420740 7.641899 5.971162 29 C 6.586489 7.097407 8.296149 6.629229 5.512085 30 C 7.536130 8.018089 9.411336 7.667383 6.300801 31 C 8.920026 9.355755 10.719823 8.979317 7.721007 32 H 1.095088 2.808351 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897964 4.203898 3.029684 35 H 2.159930 4.169750 3.512959 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749630 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651285 6.478720 41 H 5.602447 5.736748 3.423540 5.338564 6.998339 42 H 4.941578 2.861129 3.751497 6.230564 5.525944 43 H 4.949067 5.360523 7.157287 5.826013 3.494441 44 H 6.457823 4.456508 4.797955 7.242704 7.037473 45 H 6.334237 6.884691 8.582892 6.862504 4.839435 46 H 4.577705 5.205693 6.170110 4.620097 3.725573 47 H 8.291235 8.760324 10.408975 8.610944 6.866597 48 H 7.057949 7.533783 8.547114 6.969642 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400269 4.187297 6.864877 4.128034 4.807170 22 C 6.649519 7.246364 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908627 7.745529 1.475054 9.256218 9.116744 25 C 4.532538 4.156450 7.381296 5.129662 4.788937 26 C 9.123751 9.106412 2.508176 10.485427 10.473445 27 C 8.096047 7.515086 2.483991 9.392806 8.887790 28 C 10.319317 10.100443 3.778965 11.672531 11.478997 29 C 9.419338 8.686441 3.763419 10.697818 10.046576 30 C 10.451213 9.912550 4.266728 11.768532 11.285605 31 C 11.805143 11.138218 5.704769 13.107079 12.500003 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122918 4.471167 3.654328 5.449174 5.722862 34 H 2.942334 4.211023 4.673931 4.230575 5.211021 35 H 4.556158 3.776740 4.068852 5.573189 4.937093 36 H 3.387589 2.956005 5.334730 4.162750 3.802222 37 H 4.577958 4.587848 4.291160 5.535414 5.539270 38 H 3.963753 2.855140 4.915683 5.014317 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333094 4.694747 7.089109 3.995676 5.206054 43 H 7.564736 8.281328 2.213398 8.911509 9.543469 44 H 5.406872 4.676010 8.122760 5.876323 5.191857 45 H 9.247601 9.498320 2.735503 10.612416 10.840038 46 H 7.326591 6.549368 2.672384 8.578587 7.911240 47 H 11.255769 11.134126 4.655525 12.617836 12.511307 48 H 9.758337 8.770120 4.633547 10.981282 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757413 8.824176 0.000000 24 C 7.927895 2.536966 9.767619 0.000000 25 C 2.091005 7.699693 5.218970 8.157922 0.000000 26 C 9.012324 3.023576 11.071411 1.401236 9.323894 27 C 8.091385 3.766469 9.712860 1.400757 7.972929 28 C 10.087372 4.405307 12.173983 2.421843 10.196533 29 C 9.271272 4.947955 10.947647 2.421763 8.973133 30 C 10.203591 5.203667 12.117463 2.791818 10.036459 31 C 11.465329 6.617549 13.394551 4.229876 11.154588 32 H 4.770389 4.231081 4.836000 5.697104 5.925028 33 H 3.246458 3.814678 6.102480 4.684908 3.888325 34 H 2.643255 4.438598 5.189351 5.964107 4.134463 35 H 6.320713 4.867874 5.699444 4.860000 6.509967 36 H 5.985839 5.798787 4.305962 6.373697 6.460858 37 H 6.875732 4.679306 5.931984 5.331538 7.535595 38 H 3.771415 5.620930 5.059966 5.619232 3.252218 39 H 4.683131 7.216719 3.372613 7.354124 4.242468 40 H 4.579175 8.521096 2.162894 9.984524 5.827206 41 H 5.644782 9.388118 2.141289 9.781824 5.304563 42 H 1.081180 6.856187 4.882314 8.266426 3.151920 43 H 7.552457 1.079887 9.794430 2.941807 8.485308 44 H 3.135258 8.549826 5.752517 8.770824 1.080467 45 H 9.158500 2.728223 11.316548 2.161789 9.692097 46 H 7.445127 4.029848 8.801550 2.146367 7.210303 47 H 10.962555 5.069659 13.168883 3.406335 11.133963 48 H 9.599549 5.890136 11.099450 3.406530 9.075999 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151105 8.075788 7.530083 8.391201 33 H 5.786674 4.960749 6.884711 6.204624 7.063427 34 H 6.995790 6.429992 8.227350 7.750908 8.559100 35 H 6.180109 4.658278 7.120048 5.841370 6.973957 36 H 7.649653 6.346161 8.706533 7.581236 8.675793 37 H 6.462094 5.534647 7.555434 6.775214 7.690927 38 H 6.958599 5.260827 7.820161 6.350011 7.554612 39 H 8.744962 6.944586 9.631061 8.024004 9.310146 40 H 11.155497 10.227885 12.390985 11.559727 12.575296 41 H 11.162999 9.422675 12.094959 10.502519 11.794151 42 H 9.281060 8.591581 10.435892 9.826289 10.682628 43 H 2.917276 4.303912 4.247982 5.302290 5.277676 44 H 9.943430 8.441806 10.715168 9.332890 10.435077 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388722 3.331486 0.000000 34 H 9.937586 2.564117 1.782712 0.000000 35 H 8.222548 3.061683 4.264270 4.697652 0.000000 36 H 9.960122 2.503629 4.746090 4.523807 1.777639 37 H 9.003533 2.488679 4.907941 4.832004 1.774801 38 H 8.734648 4.038609 2.564729 3.506022 3.447965 39 H 10.467101 4.296945 4.513386 4.671072 3.444027 40 H 13.940333 4.520144 6.127557 4.696906 6.459975 41 H 12.944507 5.781689 6.577699 6.218658 5.487900 42 H 11.991155 4.678799 3.637621 2.535339 6.706579 43 H 6.619905 5.167466 4.629953 5.200452 5.930456 44 H 11.464956 6.865113 4.777784 5.186223 7.124153 45 H 4.587562 6.826811 5.993565 7.001202 6.635699 46 H 4.601496 5.589835 4.455413 5.929138 3.817624 47 H 2.673790 8.951770 7.780609 9.068255 8.134868 48 H 2.673132 8.066136 6.689265 8.290370 6.069895 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088049 4.628128 2.393977 0.000000 40 H 4.983743 6.205697 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207350 6.992180 4.582391 5.347780 4.209562 43 H 6.843344 5.656725 6.599111 8.271675 9.361421 44 H 7.147115 8.296636 3.769568 4.603989 6.602422 45 H 7.950016 6.661750 7.479968 9.249004 11.194643 46 H 5.529047 4.944595 4.338248 5.922151 9.465316 47 H 9.687210 8.461158 8.854966 10.690887 13.299182 48 H 7.836168 7.198838 6.441497 8.002404 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.430331 7.506897 0.000000 44 H 5.508095 4.168238 9.338737 0.000000 45 H 11.601069 9.305335 2.268887 10.390930 0.000000 46 H 8.400473 8.012730 4.772823 7.647688 4.294946 47 H 13.148237 11.264290 4.704693 11.663029 2.461865 48 H 10.447015 10.245257 6.322071 9.321090 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871151060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2293 2157. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003152 -0.000001867 2 9 0.000000404 -0.000002427 -0.000000304 3 9 -0.000000222 0.000001269 0.000000218 4 8 -0.000000275 0.000001411 0.000000642 5 7 -0.000000111 -0.000001145 0.000002958 6 7 0.000000053 -0.000000244 -0.000001455 7 7 -0.000000321 0.000000250 0.000003885 8 7 -0.000000104 -0.000001231 0.000005136 9 7 -0.000000399 0.000002762 -0.000000576 10 6 0.000000010 0.000000012 0.000000166 11 6 0.000000163 -0.000000443 -0.000001575 12 6 0.000000177 -0.000001421 0.000001381 13 6 -0.000000072 0.000000329 0.000000274 14 6 0.000000008 0.000001061 -0.000002765 15 6 0.000000285 -0.000001049 -0.000001767 16 6 0.000000225 -0.000000855 -0.000000162 17 6 -0.000000337 0.000001927 0.000000468 18 6 0.000000316 -0.000001116 -0.000001490 19 6 0.000000022 -0.000000621 -0.000000111 20 6 -0.000000337 0.000002265 0.000000461 21 6 0.000000125 -0.000001990 0.000003748 22 6 0.000000510 -0.000002756 -0.000001809 23 6 -0.000000185 0.000000947 0.000000307 24 6 0.000000099 -0.000000312 -0.000001369 25 6 -0.000000282 0.000000084 0.000005017 26 6 0.000000300 -0.000001127 -0.000001703 27 6 -0.000000136 0.000001328 -0.000000800 28 6 0.000000176 -0.000000348 -0.000001510 29 6 -0.000000356 0.000002133 -0.000000646 30 6 -0.000000216 0.000001243 -0.000000834 31 6 -0.000000157 0.000002113 -0.000000826 32 1 0.000000357 -0.000001435 -0.000002024 33 1 0.000000111 -0.000001419 0.000001594 34 1 0.000000338 -0.000002590 0.000000922 35 1 -0.000000166 0.000002000 -0.000002407 36 1 -0.000000061 0.000001479 -0.000002797 37 1 0.000000156 0.000000653 -0.000004049 38 1 -0.000000338 0.000001541 0.000001817 39 1 -0.000000503 0.000002901 0.000000665 40 1 0.000000280 -0.000001610 -0.000000264 41 1 -0.000000590 0.000003474 0.000000696 42 1 0.000000287 -0.000003156 0.000003230 43 1 0.000000703 -0.000003734 -0.000001872 44 1 -0.000000546 0.000001038 0.000006048 45 1 0.000000504 -0.000002400 -0.000002122 46 1 -0.000000278 0.000001968 -0.000000557 47 1 0.000000250 -0.000000995 -0.000001777 48 1 -0.000000507 0.000003389 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001654 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 0.000000023 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= 7.28D-12 DEPred=-1.18D-12 R=-6.19D+00 Trust test=-6.19D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.23528195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.112328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554387 2.612623 2 9 0 -3.554111 -0.918767 1.742600 3 9 0 -6.940537 -0.985285 -1.485669 4 8 0 -0.784111 0.303323 -1.225314 5 7 0 -2.199481 2.004267 0.782258 6 7 0 1.568152 -1.038736 0.239118 7 7 0 -1.991295 2.741571 -0.328058 8 7 0 -3.824372 3.467281 0.764433 9 7 0 8.693701 0.786767 -1.728514 10 6 0 -1.506140 -0.181080 -0.119015 11 6 0 -0.868128 -1.540055 0.288636 12 6 0 -1.384171 0.833181 1.043665 13 6 0 -2.976523 -0.397998 -0.489641 14 6 0 -0.782418 -2.491864 -0.907148 15 6 0 0.497505 -1.352345 0.898681 16 6 0 -3.934371 -0.761376 0.455044 17 6 0 -3.421650 -0.240898 -1.802850 18 6 0 2.667402 -0.934164 1.067759 19 6 0 -5.270291 -0.964696 0.156676 20 6 0 -4.753933 -0.436092 -2.156036 21 6 0 -3.301387 2.439514 1.411877 22 6 0 2.413736 -1.176013 2.390433 23 6 0 -5.653374 -0.794680 -1.165185 24 6 0 3.972001 -0.574264 0.481009 25 6 0 -2.989407 3.607827 -0.294000 26 6 0 5.156444 -0.667274 1.223914 27 6 0 4.031447 -0.129831 -0.846043 28 6 0 6.373272 -0.316082 0.661464 29 6 0 5.243957 0.222359 -1.419637 30 6 0 6.418304 0.131023 -0.664600 31 6 0 7.678721 0.494264 -1.254020 32 1 0 -1.521191 -1.971804 1.054352 33 1 0 -0.339216 1.142135 1.125830 34 1 0 -1.713631 0.407240 1.991263 35 1 0 -0.121853 -2.073003 -1.666957 36 1 0 -1.771670 -2.649990 -1.342621 37 1 0 -0.383963 -3.456941 -0.587174 38 1 0 -1.023636 1.239237 -1.343985 39 1 0 -2.696355 0.033145 -2.559914 40 1 0 -5.980226 -1.242358 0.925476 41 1 0 -5.096622 -0.315134 -3.176449 42 1 0 -3.668965 1.986802 2.322309 43 1 0 3.092686 -1.145343 3.229625 44 1 0 -3.111393 4.364570 -1.055492 45 1 0 5.134143 -1.028064 2.246461 46 1 0 3.114001 -0.062498 -1.418681 47 1 0 7.288005 -0.391207 1.238455 48 1 0 5.287303 0.568541 -2.446178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533259 4.239684 6.295226 0.000000 5 N 4.974395 3.361757 6.046365 2.987780 0.000000 6 N 2.561299 5.339703 8.681909 3.078771 4.873390 7 N 5.886110 4.486434 6.302739 2.864858 1.348984 8 N 7.043136 4.501918 5.882073 4.817978 2.186549 9 N 9.345892 12.843924 15.736218 9.503466 11.244896 10 C 3.802846 2.864259 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569198 2.875148 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416555 2.827082 14 C 3.953736 4.144645 6.366074 2.813237 5.007729 15 C 1.744948 4.161223 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258024 9.941584 4.324639 5.692314 19 C 6.533482 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595012 21 C 5.818009 3.383977 5.776542 4.225490 1.341662 22 C 1.715563 6.008416 10.127338 5.048593 5.829424 23 C 7.477919 3.588525 1.340086 4.991888 4.853454 24 C 3.981457 7.638891 11.095956 5.128577 6.695279 25 C 7.008514 4.995667 6.174802 4.080493 2.086557 26 C 4.699586 8.729607 12.400803 6.498536 7.838483 27 C 4.972453 8.053830 11.023853 4.849852 6.784555 28 C 6.074763 10.004250 13.502426 7.427767 8.882043 29 C 6.290037 9.418488 12.244373 6.031743 7.964189 30 C 6.756562 10.312407 13.430523 7.226263 8.936927 31 C 8.190394 11.711230 14.695762 8.465035 10.198304 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267967 3.868239 7.411024 2.535629 2.078918 34 H 3.213935 2.281994 6.430298 3.349802 2.061125 35 H 4.399210 4.973704 6.907274 2.506104 5.190310 36 H 4.819705 3.961416 5.432209 3.116262 5.134222 37 H 3.893095 4.681881 7.064350 3.834961 5.915762 38 H 5.159794 4.537323 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950560 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674316 2.965061 5.834139 4.872589 2.128720 43 H 2.451873 6.814873 11.087163 6.080680 6.626966 44 H 7.964919 5.994912 6.593052 4.683888 3.127289 45 H 4.425598 8.703539 12.638375 6.989389 8.069756 46 H 4.903154 7.429038 10.097017 3.920012 6.111361 47 H 6.776311 10.866644 14.499144 8.468270 9.795856 48 H 7.116033 9.895886 12.363536 6.198623 8.278650 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614295 10.952245 13.042319 0.000000 10 C 3.211714 2.970010 4.411940 10.371305 0.000000 11 C 2.487817 4.469243 5.834310 10.045475 1.555651 12 C 3.587141 2.427380 3.601532 10.452303 1.547717 13 C 4.647118 3.294491 4.151135 11.795449 1.531810 14 C 2.991770 5.402367 6.896309 10.060860 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513739 4.081596 4.241386 12.908636 2.561756 17 C 5.450166 3.621608 4.528103 12.159085 2.551089 18 C 1.380554 6.096129 7.849067 6.862728 4.403864 19 C 6.839341 4.972243 4.701327 14.199107 3.854723 20 C 6.787393 4.590339 4.962815 13.509886 3.842218 21 C 6.098033 2.198852 1.322498 12.509027 3.526196 22 C 2.315602 6.491683 7.944687 7.762486 4.759480 23 C 7.360847 5.159135 5.023244 14.444960 4.320940 24 C 2.460231 6.870971 8.786230 5.387843 5.524912 25 C 6.530399 1.322039 1.355434 12.104182 4.072655 26 C 3.739471 8.069634 9.897510 4.831486 6.813946 27 C 2.841039 6.692284 8.789012 4.832756 5.585343 28 C 4.877477 8.960712 10.877333 3.508941 7.919123 29 C 4.225325 7.738659 9.875944 3.509230 6.886087 30 C 5.070406 8.811899 10.866700 2.596025 7.949333 31 C 6.474458 9.970807 12.051312 1.157967 9.279332 32 H 3.328552 4.934364 5.913741 10.940661 2.140959 33 H 3.029935 2.720542 4.205143 9.479829 2.159224 34 H 3.991361 3.302339 3.914612 11.058632 2.200556 35 H 2.749354 5.335502 7.093310 9.268014 2.809225 36 H 4.031433 5.490583 6.787803 11.021987 2.768255 37 H 3.215778 6.408760 7.849083 10.085420 3.494241 38 H 3.796413 2.055597 4.153761 9.735463 1.936663 39 H 5.212440 3.579645 4.910905 11.445198 2.724058 40 H 7.582254 5.775345 5.182117 15.049424 4.715371 41 H 7.523889 5.205750 5.608550 13.909842 4.717778 42 H 6.396950 3.226252 2.154750 13.064639 3.916324 43 H 3.358377 7.322026 8.671745 7.725773 5.769956 44 H 7.264288 2.101882 2.150719 12.353699 4.910882 45 H 4.092167 8.462278 10.132104 5.636000 7.099734 46 H 2.467993 5.925901 8.084945 5.652460 4.800926 47 H 5.842489 9.918349 11.772746 3.488053 8.900779 48 H 4.860683 7.885840 10.086294 3.488010 7.220006 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493059 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420331 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858495 5.828234 20 C 4.721719 4.817098 2.436700 4.643151 6.143973 21 C 4.797853 2.528162 3.431148 6.003464 5.391951 22 C 3.914168 4.502748 6.160765 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164613 6.511823 24 C 4.939292 5.566512 7.018206 5.311183 3.584967 25 C 5.598212 3.473441 4.010620 6.515595 6.179348 26 C 6.158892 6.712934 8.315884 6.568152 4.720255 27 C 5.223223 5.816124 7.022149 5.362483 4.126420 28 C 7.353569 7.851420 9.420744 7.641889 5.971160 29 C 6.586493 7.097397 8.296146 6.629242 5.512087 30 C 7.536130 8.018092 9.411337 7.667383 6.300801 31 C 8.920026 9.355759 10.719824 8.979318 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897962 4.203897 3.029686 35 H 2.159931 4.169751 3.512955 1.090458 2.735955 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749629 39 H 3.732507 3.917609 2.133169 3.573578 4.907361 40 H 5.160207 5.044359 3.426037 5.651282 6.478720 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941583 2.861129 3.751507 6.230570 5.525947 43 H 4.949067 5.360524 7.157287 5.826014 3.494441 44 H 6.457826 4.456508 4.797961 7.242708 7.037474 45 H 6.334230 6.884720 8.582898 6.862481 4.839430 46 H 4.577713 5.205664 6.170102 4.620126 3.725577 47 H 8.291231 8.760348 10.408981 8.610929 6.866595 48 H 7.057954 7.533764 8.547108 6.969663 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400279 4.187307 6.864879 4.128046 4.807182 22 C 6.649520 7.246364 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908629 7.745529 1.475054 9.256219 9.116743 25 C 4.532544 4.156458 7.381298 5.129669 4.788946 26 C 9.123756 9.106414 2.508175 10.485430 10.473445 27 C 8.096044 7.515082 2.483990 9.392804 8.887787 28 C 10.319321 10.100445 3.778964 11.672535 11.478997 29 C 9.419335 8.686438 3.763419 10.697816 10.046574 30 C 10.451214 9.912549 4.266727 11.768532 11.285605 31 C 11.805145 11.138219 5.704769 13.107080 12.500003 32 H 2.765456 3.843355 4.315227 3.984450 4.807870 33 H 4.122917 4.471168 3.654332 5.449174 5.722863 34 H 2.942332 4.211021 4.673936 4.230573 5.211020 35 H 4.556155 3.776736 4.068853 5.573185 4.937088 36 H 3.387586 2.956005 5.334730 4.162746 3.802220 37 H 4.577957 4.587848 4.291157 5.535413 5.539269 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333107 4.694757 7.089111 3.995692 5.206067 43 H 7.564738 8.281328 2.213397 8.911511 9.543469 44 H 5.406878 4.676017 8.122761 5.876331 5.191867 45 H 9.247608 9.498323 2.735502 10.612420 10.840039 46 H 7.326583 6.549362 2.672384 8.578581 7.911235 47 H 11.255775 11.134129 4.655525 12.617842 12.511308 48 H 9.758332 8.770116 4.633547 10.981278 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757426 8.824176 0.000000 24 C 7.927897 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218980 8.157924 0.000000 26 C 9.012345 3.023578 11.071412 1.401236 9.323917 27 C 8.091365 3.766465 9.712858 1.400757 7.972905 28 C 10.087390 4.405308 12.173985 2.421843 10.196554 29 C 9.271254 4.947952 10.947645 2.421763 8.973112 30 C 10.203591 5.203666 12.117463 2.791818 10.036460 31 C 11.465329 6.617547 13.394552 4.229876 11.154590 32 H 4.770393 4.231081 4.836000 5.697104 5.925031 33 H 3.246456 3.814679 6.102481 4.684913 3.888325 34 H 2.643254 4.438602 5.189349 5.964112 4.134463 35 H 6.320717 4.867876 5.699439 4.860002 6.509969 36 H 5.985846 5.798786 4.305959 6.373697 6.460864 37 H 6.875737 4.679305 5.931983 5.331535 7.535598 38 H 3.771418 5.620929 5.059966 5.619233 3.252221 39 H 4.683140 7.216719 3.372613 7.354123 4.242475 40 H 4.579187 8.521098 2.162894 9.984525 5.827213 41 H 5.644793 9.388118 2.141289 9.781823 5.304572 42 H 1.081180 6.856187 4.882329 8.266427 3.151920 43 H 7.552455 1.079888 9.794431 2.941805 8.485306 44 H 3.135258 8.549825 5.752526 8.770826 1.080467 45 H 9.158537 2.728229 11.316550 2.161789 9.692136 46 H 7.445087 4.029843 8.801545 2.146367 7.210255 47 H 10.962585 5.069662 13.168886 3.406335 11.133997 48 H 9.599517 5.890133 11.099447 3.406530 9.075960 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151109 8.075785 7.530086 8.391201 33 H 5.786696 4.960733 6.884731 6.204612 7.063431 34 H 6.995808 6.429982 8.227366 7.750901 8.559105 35 H 6.180099 4.658295 7.120040 5.841385 6.973960 36 H 7.649642 6.346176 8.706524 7.581249 8.675795 37 H 6.462073 5.534665 7.555416 6.775229 7.690925 38 H 6.958612 5.260813 7.820172 6.349999 7.554613 39 H 8.744963 6.944583 9.631063 8.024001 9.310146 40 H 11.155501 10.227883 12.390989 11.559725 12.575296 41 H 11.162999 9.422672 12.094959 10.502517 11.794149 42 H 9.281079 8.591562 10.435909 9.826272 10.682628 43 H 2.917280 4.303906 4.247984 5.302284 5.277673 44 H 9.943454 8.441781 10.715190 9.332866 10.435078 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388727 3.331484 0.000000 34 H 9.937591 2.564115 1.782712 0.000000 35 H 8.222551 3.061683 4.264272 4.697652 0.000000 36 H 9.960124 2.503628 4.746091 4.523805 1.777639 37 H 9.003532 2.488680 4.907941 4.832003 1.774801 38 H 8.734649 4.038609 2.564731 3.506023 3.447965 39 H 10.467101 4.296946 4.513388 4.671071 3.444023 40 H 13.940334 4.520144 6.127556 4.696904 6.459970 41 H 12.944506 5.781690 6.577700 6.218657 5.487895 42 H 11.991155 4.678804 3.637617 2.535338 6.706583 43 H 6.619902 5.167466 4.629952 5.200456 5.930458 44 H 11.464957 6.865116 4.777784 5.186223 7.124155 45 H 4.587563 6.826803 5.993600 7.001231 6.635679 46 H 4.601497 5.589842 4.455376 5.929115 3.817659 47 H 2.673790 8.951765 7.780637 9.068279 8.134854 48 H 2.673132 8.066142 6.689242 8.290355 6.069919 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799587 0.000000 39 H 3.088050 4.628127 2.393978 0.000000 40 H 4.983738 6.205695 5.989704 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207357 6.992187 4.582394 5.347789 4.209577 43 H 6.843344 5.656724 6.599109 8.271674 9.361424 44 H 7.147122 8.296640 3.769570 4.603997 6.602429 45 H 7.949994 6.661713 7.479987 9.249006 11.194648 46 H 5.529075 4.944633 4.338218 5.922144 9.465311 47 H 9.687195 8.461131 8.854983 10.690890 13.299187 48 H 7.836190 7.198866 6.441476 8.002399 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508105 4.168238 9.338734 0.000000 45 H 11.601068 9.305369 2.268901 10.390970 0.000000 46 H 8.400470 8.012694 4.772814 7.647638 4.294946 47 H 13.148237 11.264318 4.704697 11.663065 2.461866 48 H 10.447013 10.245227 6.322063 9.321048 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866891135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 2248. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000595 -0.000003160 -0.000001979 2 9 0.000000396 -0.000002417 -0.000000389 3 9 -0.000000206 0.000001263 0.000000245 4 8 -0.000000247 0.000001401 0.000000626 5 7 0.000000078 -0.000001182 0.000003050 6 7 0.000000139 -0.000000167 -0.000001457 7 7 -0.000000188 0.000000217 0.000003760 8 7 -0.000000086 -0.000001308 0.000005039 9 7 -0.000000435 0.000002737 -0.000000574 10 6 -0.000000016 0.000000013 0.000000183 11 6 0.000000181 -0.000000450 -0.000001637 12 6 0.000000090 -0.000001411 0.000001396 13 6 -0.000000051 0.000000380 0.000000125 14 6 0.000000024 0.000001001 -0.000002821 15 6 0.000000340 -0.000001093 -0.000001549 16 6 0.000000045 -0.000000911 0.000000080 17 6 -0.000000348 0.000001919 0.000000438 18 6 0.000000167 -0.000001132 -0.000001655 19 6 0.000000191 -0.000000612 -0.000000007 20 6 -0.000000423 0.000002240 0.000000519 21 6 -0.000000019 -0.000001954 0.000003691 22 6 0.000000576 -0.000002779 -0.000001719 23 6 -0.000000138 0.000001002 0.000000107 24 6 0.000000235 -0.000000297 -0.000001308 25 6 -0.000000452 0.000000153 0.000005207 26 6 0.000000201 -0.000001143 -0.000001670 27 6 -0.000000203 0.000001301 -0.000000797 28 6 0.000000085 -0.000000380 -0.000001370 29 6 -0.000000293 0.000002106 -0.000000647 30 6 -0.000000119 0.000001315 -0.000001076 31 6 -0.000000214 0.000002132 -0.000000761 32 1 0.000000329 -0.000001425 -0.000001995 33 1 0.000000147 -0.000001429 0.000001553 34 1 0.000000348 -0.000002590 0.000000951 35 1 -0.000000167 0.000002012 -0.000002388 36 1 -0.000000056 0.000001491 -0.000002787 37 1 0.000000138 0.000000687 -0.000004039 38 1 -0.000000372 0.000001561 0.000001833 39 1 -0.000000485 0.000002907 0.000000668 40 1 0.000000253 -0.000001612 -0.000000271 41 1 -0.000000580 0.000003477 0.000000708 42 1 0.000000306 -0.000003132 0.000003243 43 1 0.000000696 -0.000003740 -0.000001881 44 1 -0.000000519 0.000001020 0.000006038 45 1 0.000000511 -0.000002347 -0.000002159 46 1 -0.000000259 0.000001937 -0.000000564 47 1 0.000000312 -0.000000967 -0.000001737 48 1 -0.000000509 0.000003367 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000026 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -4.18D-11 DEPred=-8.11D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.15926052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 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0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-6.346411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554397 2.612618 2 9 0 -3.554109 -0.918770 1.742599 3 9 0 -6.940538 -0.985274 -1.485666 4 8 0 -0.784111 0.303326 -1.225314 5 7 0 -2.199478 2.004265 0.782264 6 7 0 1.568152 -1.038738 0.239116 7 7 0 -1.991292 2.741572 -0.328048 8 7 0 -3.824376 3.467271 0.764439 9 7 0 8.693702 0.786768 -1.728513 10 6 0 -1.506139 -0.181080 -0.119016 11 6 0 -0.868128 -1.540056 0.288630 12 6 0 -1.384168 0.833178 1.043667 13 6 0 -2.976523 -0.397994 -0.489640 14 6 0 -0.782417 -2.491861 -0.907157 15 6 0 0.497505 -1.352349 0.898676 16 6 0 -3.934370 -0.761375 0.455044 17 6 0 -3.421651 -0.240890 -1.802849 18 6 0 2.667402 -0.934168 1.067757 19 6 0 -5.270291 -0.964692 0.156677 20 6 0 -4.753934 -0.436080 -2.156033 21 6 0 -3.301389 2.439505 1.411881 22 6 0 2.413735 -1.176021 2.390430 23 6 0 -5.653375 -0.794671 -1.165183 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989408 3.607824 -0.293991 26 6 0 5.156439 -0.667240 1.223925 27 6 0 4.031452 -0.129867 -0.846055 28 6 0 6.373267 -0.316048 0.661476 29 6 0 5.243963 0.222323 -1.419649 30 6 0 6.418305 0.131023 -0.664600 31 6 0 7.678722 0.494265 -1.254020 32 1 0 -1.521191 -1.971807 1.054344 33 1 0 -0.339212 1.142131 1.125830 34 1 0 -1.713626 0.407235 1.991265 35 1 0 -0.121851 -2.072998 -1.666963 36 1 0 -1.771669 -2.649983 -1.342633 37 1 0 -0.383965 -3.456940 -0.587186 38 1 0 -1.023635 1.239242 -1.343982 39 1 0 -2.696357 0.033155 -2.559912 40 1 0 -5.980226 -1.242355 0.925477 41 1 0 -5.096624 -0.315119 -3.176446 42 1 0 -3.668968 1.986788 2.322311 43 1 0 3.092684 -1.145356 3.229623 44 1 0 -3.111395 4.364569 -1.055481 45 1 0 5.134135 -1.028001 2.246482 46 1 0 3.114010 -0.062560 -1.418702 47 1 0 7.287996 -0.391145 1.238477 48 1 0 5.287313 0.568479 -2.446198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737549 4.679105 0.000000 4 O 4.533260 4.239683 6.295226 0.000000 5 N 4.974394 3.361755 6.046362 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078772 4.873388 7 N 5.886109 4.486434 6.302738 2.864859 1.348984 8 N 7.043136 4.501911 5.882057 4.817974 2.186550 9 N 9.345893 12.843922 15.736219 9.503466 11.244895 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818164 12 C 3.569197 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953736 4.144646 6.366077 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307449 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258022 9.941584 4.324639 5.692311 19 C 6.533480 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818008 3.383970 5.776530 4.225487 1.341662 22 C 1.715563 6.008413 10.127336 5.048594 5.829421 23 C 7.477917 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638889 11.095957 5.128577 6.695277 25 C 7.008514 4.995663 6.174793 4.080491 2.086557 26 C 4.699586 8.729601 12.400802 6.498531 7.838464 27 C 4.972454 8.053833 11.023856 4.849860 6.784573 28 C 6.074762 10.004243 13.502426 7.427763 8.882027 29 C 6.290038 9.418491 12.244375 6.031750 7.964204 30 C 6.756563 10.312405 13.430523 7.226264 8.936925 31 C 8.190394 11.711228 14.695763 8.465035 10.198303 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267969 3.868240 7.411024 2.535628 2.078918 34 H 3.213932 2.281995 6.430299 3.349802 2.061125 35 H 4.399209 4.973705 6.907279 2.506104 5.190310 36 H 4.819706 3.961419 5.432212 3.116259 5.134221 37 H 3.893095 4.681882 7.064351 3.834961 5.915762 38 H 5.159794 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911816 40 H 6.950558 2.580395 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674315 2.965051 5.834125 4.872585 2.128720 43 H 2.451872 6.814869 11.087161 6.080682 6.626964 44 H 7.964919 5.994908 6.593043 4.683886 3.127289 45 H 4.425597 8.703528 12.638374 6.989381 8.069724 46 H 4.903156 7.429046 10.097020 3.920028 6.111397 47 H 6.776310 10.866635 14.499143 8.468263 9.795830 48 H 7.116034 9.895891 12.363539 6.198633 8.278677 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952244 13.042323 0.000000 10 C 3.211714 2.970011 4.411936 10.371305 0.000000 11 C 2.487817 4.469243 5.834306 10.045475 1.555651 12 C 3.587139 2.427380 3.601532 10.452301 1.547717 13 C 4.647119 3.294491 4.151126 11.795449 1.531810 14 C 2.991770 5.402367 6.896303 10.060858 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513738 4.081596 4.241375 12.908636 2.561756 17 C 5.450167 3.621608 4.528091 12.159086 2.551089 18 C 1.380554 6.096127 7.849066 6.862728 4.403863 19 C 6.839341 4.972242 4.701312 14.199107 3.854723 20 C 6.787394 4.590338 4.962800 13.509887 3.842218 21 C 6.098031 2.198853 1.322498 12.509029 3.526192 22 C 2.315602 6.491681 7.944687 7.762487 4.759479 23 C 7.360847 5.159134 5.023228 14.444961 4.320940 24 C 2.460231 6.870969 8.786231 5.387843 5.524911 25 C 6.530398 1.322040 1.355434 12.104184 4.072652 26 C 3.739473 8.069614 9.897492 4.831486 6.813941 27 C 2.841036 6.692304 8.789034 4.832756 5.585349 28 C 4.877478 8.960694 10.877317 3.508941 7.919118 29 C 4.225323 7.738677 9.875965 3.509230 6.886092 30 C 5.070406 8.811898 10.866702 2.596025 7.949332 31 C 6.474458 9.970806 12.051315 1.157967 9.279332 32 H 3.328552 4.934365 5.913737 10.940661 2.140959 33 H 3.029933 2.720540 4.205145 9.479826 2.159224 34 H 3.991358 3.302339 3.914612 11.058629 2.200557 35 H 2.749353 5.335503 7.093306 9.268011 2.809226 36 H 4.031432 5.490582 6.787794 11.021985 2.768254 37 H 3.215780 6.408760 7.849077 10.085421 3.494241 38 H 3.796413 2.055597 4.153757 9.735463 1.936663 39 H 5.212442 3.579645 4.910895 11.445200 2.724058 40 H 7.582253 5.775344 5.182104 15.049424 4.715371 41 H 7.523891 5.205749 5.608535 13.909844 4.717778 42 H 6.396948 3.226252 2.154750 13.064641 3.916319 43 H 3.358377 7.322025 8.671746 7.725775 5.769956 44 H 7.264287 2.101882 2.150719 12.353702 4.910879 45 H 4.092172 8.462246 10.132070 5.635999 7.099725 46 H 2.467986 5.925942 8.084987 5.652460 4.800938 47 H 5.842492 9.918322 11.772719 3.488053 8.900771 48 H 4.860680 7.885872 10.086330 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493059 17 C 3.547196 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420328 5.879358 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858497 5.828233 20 C 4.721720 4.817098 2.436700 4.643153 6.143974 21 C 4.797849 2.528162 3.431140 6.003459 5.391950 22 C 3.914168 4.502746 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164616 6.511823 24 C 4.939292 5.566509 7.018206 5.311183 3.584967 25 C 5.598210 3.473441 4.010614 6.515592 6.179347 26 C 6.158895 6.712919 8.315880 6.568163 4.720257 27 C 5.223220 5.816136 7.022153 5.362470 4.126419 28 C 7.353571 7.851406 9.420741 7.641897 5.971161 29 C 6.586490 7.097407 8.296149 6.629231 5.512086 30 C 7.536130 8.018090 9.411337 7.667382 6.300801 31 C 8.920026 9.355757 10.719825 8.979317 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897964 4.203898 3.029684 35 H 2.159930 4.169750 3.512958 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749630 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651285 6.478720 41 H 5.602447 5.736748 3.423540 5.338563 6.998339 42 H 4.941578 2.861129 3.751498 6.230564 5.525944 43 H 4.949067 5.360523 7.157286 5.826014 3.494441 44 H 6.457823 4.456508 4.797955 7.242705 7.037474 45 H 6.334236 6.884695 8.582893 6.862501 4.839434 46 H 4.577707 5.205690 6.170110 4.620100 3.725573 47 H 8.291234 8.760328 10.408976 8.610942 6.866597 48 H 7.057950 7.533782 8.547114 6.969645 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400269 4.187298 6.864877 4.128035 4.807171 22 C 6.649518 7.246364 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745530 1.475054 9.256218 9.116745 25 C 4.532538 4.156451 7.381297 5.129662 4.788937 26 C 9.123752 9.106413 2.508176 10.485427 10.473445 27 C 8.096047 7.515086 2.483991 9.392807 8.887790 28 C 10.319318 10.100444 3.778965 11.672532 11.478997 29 C 9.419338 8.686442 3.763419 10.697819 10.046577 30 C 10.451213 9.912551 4.266728 11.768532 11.285606 31 C 11.805144 11.138220 5.704769 13.107080 12.500005 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122917 4.471167 3.654329 5.449174 5.722862 34 H 2.942333 4.211023 4.673931 4.230574 5.211021 35 H 4.556158 3.776740 4.068852 5.573189 4.937093 36 H 3.387589 2.956006 5.334730 4.162750 3.802222 37 H 4.577958 4.587848 4.291160 5.535414 5.539270 38 H 3.963753 2.855140 4.915683 5.014317 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333095 4.694748 7.089109 3.995678 5.206055 43 H 7.564736 8.281328 2.213398 8.911509 9.543469 44 H 5.406872 4.676010 8.122761 5.876324 5.191858 45 H 9.247601 9.498321 2.735502 10.612416 10.840038 46 H 7.326590 6.549369 2.672384 8.578587 7.911240 47 H 11.255769 11.134127 4.655525 12.617837 12.511307 48 H 9.758338 8.770121 4.633547 10.981282 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757414 8.824175 0.000000 24 C 7.927896 2.536966 9.767619 0.000000 25 C 2.091005 7.699692 5.218971 8.157924 0.000000 26 C 9.012327 3.023576 11.071411 1.401236 9.323898 27 C 8.091384 3.766468 9.712861 1.400757 7.972928 28 C 10.087375 4.405307 12.173983 2.421843 10.196538 29 C 9.271272 4.947955 10.947648 2.421763 8.973133 30 C 10.203593 5.203667 12.117464 2.791818 10.036462 31 C 11.465331 6.617549 13.394553 4.229876 11.154591 32 H 4.770389 4.231081 4.835999 5.697104 5.925028 33 H 3.246458 3.814678 6.102480 4.684909 3.888325 34 H 2.643255 4.438597 5.189350 5.964107 4.134463 35 H 6.320714 4.867874 5.699443 4.860000 6.509967 36 H 5.985839 5.798787 4.305962 6.373697 6.460858 37 H 6.875732 4.679307 5.931984 5.331537 7.535595 38 H 3.771415 5.620929 5.059966 5.619233 3.252219 39 H 4.683132 7.216719 3.372613 7.354125 4.242468 40 H 4.579176 8.521096 2.162894 9.984524 5.827206 41 H 5.644783 9.388118 2.141289 9.781825 5.304563 42 H 1.081180 6.856186 4.882315 8.266426 3.151920 43 H 7.552455 1.079887 9.794429 2.941807 8.485307 44 H 3.135258 8.549825 5.752517 8.770826 1.080467 45 H 9.158505 2.728224 11.316548 2.161789 9.692102 46 H 7.445124 4.029847 8.801550 2.146367 7.210299 47 H 10.962560 5.069659 13.168883 3.406335 11.133969 48 H 9.599547 5.890136 11.099451 3.406530 9.075997 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151106 8.075788 7.530083 8.391201 33 H 5.786677 4.960747 6.884714 6.204624 7.063428 34 H 6.995792 6.429991 8.227352 7.750908 8.559101 35 H 6.180108 4.658280 7.120046 5.841372 6.973957 36 H 7.649651 6.346163 8.706531 7.581238 8.675794 37 H 6.462091 5.534648 7.555431 6.775215 7.690926 38 H 6.958601 5.260826 7.820163 6.350011 7.554613 39 H 8.744963 6.944587 9.631062 8.024005 9.310147 40 H 11.155498 10.227886 12.390986 11.559728 12.575296 41 H 11.162999 9.422676 12.094960 10.502520 11.794152 42 H 9.281063 8.591579 10.435895 9.826288 10.682630 43 H 2.917276 4.303911 4.247982 5.302289 5.277676 44 H 9.943434 8.441805 10.715173 9.332889 10.435080 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388724 3.331486 0.000000 34 H 9.937588 2.564117 1.782712 0.000000 35 H 8.222548 3.061683 4.264270 4.697652 0.000000 36 H 9.960122 2.503629 4.746090 4.523806 1.777639 37 H 9.003533 2.488679 4.907941 4.832003 1.774801 38 H 8.734650 4.038609 2.564729 3.506022 3.447965 39 H 10.467102 4.296945 4.513386 4.671072 3.444026 40 H 13.940334 4.520144 6.127557 4.696906 6.459974 41 H 12.944508 5.781689 6.577699 6.218658 5.487900 42 H 11.991156 4.678799 3.637621 2.535338 6.706579 43 H 6.619905 5.167466 4.629952 5.200451 5.930456 44 H 11.464960 6.865113 4.777784 5.186223 7.124153 45 H 4.587562 6.826809 5.993569 7.001205 6.635696 46 H 4.601497 5.589836 4.455409 5.929136 3.817629 47 H 2.673790 8.951769 7.780613 9.068258 8.134866 48 H 2.673132 8.066137 6.689264 8.290369 6.069898 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088049 4.628128 2.393978 0.000000 40 H 4.983742 6.205697 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207350 6.992181 4.582392 5.347781 4.209563 43 H 6.843344 5.656725 6.599110 8.271675 9.361421 44 H 7.147116 8.296637 3.769568 4.603990 6.602422 45 H 7.950013 6.661745 7.479971 9.249004 11.194643 46 H 5.529050 4.944599 4.338246 5.922152 9.465316 47 H 9.687208 8.461154 8.854969 10.690888 13.299182 48 H 7.836171 7.198841 6.441496 8.002405 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129707 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508095 4.168238 9.338736 0.000000 45 H 11.601069 9.305339 2.268889 10.390936 0.000000 46 H 8.400474 8.012727 4.772822 7.647684 4.294946 47 H 13.148238 11.264294 4.704693 11.663036 2.461865 48 H 10.447017 10.245255 6.322070 9.321088 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870761422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000656 -0.000003142 -0.000001943 2 9 0.000000397 -0.000002429 -0.000000274 3 9 -0.000000235 0.000001263 0.000000211 4 8 -0.000000294 0.000001468 0.000000639 5 7 -0.000000092 -0.000001007 0.000002803 6 7 0.000000209 -0.000000220 -0.000001519 7 7 -0.000000472 0.000000154 0.000004073 8 7 -0.000000282 -0.000001056 0.000005166 9 7 -0.000000337 0.000002777 -0.000000606 10 6 -0.000000063 0.000000014 0.000000193 11 6 0.000000148 -0.000000425 -0.000001593 12 6 0.000000129 -0.000001343 0.000001406 13 6 -0.000000122 0.000000297 0.000000231 14 6 -0.000000003 0.000001052 -0.000002755 15 6 0.000000021 -0.000001126 -0.000001616 16 6 0.000000283 -0.000000823 -0.000000310 17 6 -0.000000240 0.000001921 0.000000607 18 6 0.000000489 -0.000001122 -0.000001316 19 6 0.000000030 -0.000000621 -0.000000089 20 6 -0.000000339 0.000002264 0.000000433 21 6 0.000000342 -0.000002234 0.000003798 22 6 0.000000503 -0.000002726 -0.000001928 23 6 -0.000000206 0.000000938 0.000000350 24 6 -0.000000036 -0.000000319 -0.000001422 25 6 -0.000000057 0.000000022 0.000004869 26 6 0.000000351 -0.000001141 -0.000001740 27 6 -0.000000091 0.000001367 -0.000000788 28 6 0.000000255 -0.000000345 -0.000001634 29 6 -0.000000320 0.000002165 -0.000000584 30 6 -0.000000193 0.000001230 -0.000000797 31 6 -0.000000342 0.000002068 -0.000000739 32 1 0.000000391 -0.000001432 -0.000002034 33 1 0.000000086 -0.000001432 0.000001599 34 1 0.000000361 -0.000002580 0.000000910 35 1 -0.000000158 0.000002003 -0.000002422 36 1 -0.000000048 0.000001482 -0.000002794 37 1 0.000000162 0.000000638 -0.000004049 38 1 -0.000000318 0.000001501 0.000001802 39 1 -0.000000518 0.000002897 0.000000664 40 1 0.000000274 -0.000001609 -0.000000268 41 1 -0.000000600 0.000003471 0.000000676 42 1 0.000000254 -0.000003137 0.000003263 43 1 0.000000691 -0.000003731 -0.000001897 44 1 -0.000000579 0.000001071 0.000006046 45 1 0.000000508 -0.000002457 -0.000002093 46 1 -0.000000283 0.000002011 -0.000000551 47 1 0.000000209 -0.000001037 -0.000001808 48 1 -0.000000518 0.000003425 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006046 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000081 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= 6.37D-12 DEPred=-6.35D-12 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.67498266D-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: 0.20419 0.79581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 -0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 0.00000 -0.00000 1.98873 A37 2.11401 0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 -0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 A49 2.11484 0.00000 -0.00000 0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 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A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A75 2.08699 -0.00000 -0.00000 0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 -0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.08757 0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 0.00000 2.10013 A82 2.09098 -0.00000 -0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 -0.00000 0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 -0.00000 0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 -0.00000 -0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 -0.00000 0.00000 -0.00000 -2.89691 D6 -0.81805 0.00000 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3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.613811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554391 2.612621 2 9 0 -3.554110 -0.918767 1.742600 3 9 0 -6.940538 -0.985282 -1.485666 4 8 0 -0.784112 0.303323 -1.225316 5 7 0 -2.199479 2.004267 0.782258 6 7 0 1.568152 -1.038737 0.239117 7 7 0 -1.991293 2.741571 -0.328057 8 7 0 -3.824372 3.467278 0.764432 9 7 0 8.693701 0.786769 -1.728512 10 6 0 -1.506140 -0.181080 -0.119016 11 6 0 -0.868128 -1.540056 0.288634 12 6 0 -1.384169 0.833180 1.043664 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782418 -2.491864 -0.907150 15 6 0 0.497504 -1.352346 0.898679 16 6 0 -3.934371 -0.761375 0.455045 17 6 0 -3.421651 -0.240897 -1.802849 18 6 0 2.667402 -0.934166 1.067758 19 6 0 -5.270291 -0.964694 0.156678 20 6 0 -4.753934 -0.436089 -2.156034 21 6 0 -3.301386 2.439512 1.411877 22 6 0 2.413736 -1.176017 2.390432 23 6 0 -5.653374 -0.794678 -1.165183 24 6 0 3.972001 -0.574264 0.481009 25 6 0 -2.989407 3.607826 -0.294000 26 6 0 5.156442 -0.667268 1.223916 27 6 0 4.031447 -0.129837 -0.846045 28 6 0 6.373271 -0.316075 0.661467 29 6 0 5.243958 0.222354 -1.419638 30 6 0 6.418304 0.131024 -0.664599 31 6 0 7.678721 0.494266 -1.254019 32 1 0 -1.521191 -1.971805 1.054349 33 1 0 -0.339214 1.142134 1.125828 34 1 0 -1.713629 0.407240 1.991263 35 1 0 -0.121853 -2.073003 -1.666958 36 1 0 -1.771670 -2.649988 -1.342625 37 1 0 -0.383964 -3.456942 -0.587177 38 1 0 -1.023636 1.239238 -1.343986 39 1 0 -2.696357 0.033146 -2.559913 40 1 0 -5.980226 -1.242356 0.925478 41 1 0 -5.096624 -0.315132 -3.176447 42 1 0 -3.668965 1.986799 2.322309 43 1 0 3.092685 -1.145347 3.229624 44 1 0 -3.111393 4.364569 -1.055491 45 1 0 5.134141 -1.028054 2.246465 46 1 0 3.114002 -0.062509 -1.418685 47 1 0 7.288003 -0.391196 1.238460 48 1 0 5.287305 0.568532 -2.446180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533260 4.239683 6.295226 0.000000 5 N 4.974396 3.361756 6.046364 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873389 7 N 5.886110 4.486434 6.302739 2.864858 1.348984 8 N 7.043137 4.501915 5.882068 4.817976 2.186549 9 N 9.345892 12.843923 15.736219 9.503466 11.244894 10 C 3.802847 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569198 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953736 4.144646 6.366075 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258023 9.941584 4.324640 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818009 3.383975 5.776538 4.225489 1.341662 22 C 1.715563 6.008414 10.127337 5.048594 5.829423 23 C 7.477917 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638890 11.095956 5.128578 6.695277 25 C 7.008515 4.995665 6.174799 4.080492 2.086557 26 C 4.699586 8.729605 12.400802 6.498536 7.838478 27 C 4.972453 8.053829 11.023854 4.849854 6.784557 28 C 6.074763 10.004247 13.502426 7.427767 8.882039 29 C 6.290037 9.418487 12.244374 6.031745 7.964190 30 C 6.756563 10.312405 13.430523 7.226264 8.936925 31 C 8.190394 11.711229 14.695763 8.465035 10.198302 32 H 2.790083 2.390677 6.065824 3.303992 4.042679 33 H 3.267969 3.868239 7.411024 2.535629 2.078918 34 H 3.213934 2.281994 6.430298 3.349802 2.061125 35 H 4.399209 4.973705 6.907277 2.506104 5.190310 36 H 4.819705 3.961418 5.432210 3.116260 5.134222 37 H 3.893094 4.681882 7.064350 3.834961 5.915762 38 H 5.159795 4.537322 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950558 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674316 2.965057 5.834135 4.872587 2.128720 43 H 2.451873 6.814871 11.087162 6.080682 6.626966 44 H 7.964920 5.994910 6.593049 4.683887 3.127289 45 H 4.425598 8.703535 12.638374 6.989388 8.069749 46 H 4.903154 7.429039 10.097018 3.920015 6.111366 47 H 6.776311 10.866641 14.499144 8.468269 9.795850 48 H 7.116033 9.895886 12.363538 6.198625 8.278652 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952243 13.042318 0.000000 10 C 3.211714 2.970010 4.411939 10.371305 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587139 2.427380 3.601532 10.452300 1.547717 13 C 4.647118 3.294491 4.151132 11.795449 1.531810 14 C 2.991770 5.402367 6.896307 10.060860 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513738 4.081596 4.241382 12.908636 2.561756 17 C 5.450166 3.621608 4.528099 12.159087 2.551089 18 C 1.380554 6.096128 7.849066 6.862728 4.403864 19 C 6.839341 4.972242 4.701322 14.199107 3.854723 20 C 6.787393 4.590339 4.962810 13.509887 3.842218 21 C 6.098031 2.198852 1.322498 12.509026 3.526194 22 C 2.315602 6.491683 7.944687 7.762486 4.759480 23 C 7.360847 5.159135 5.023239 14.444961 4.320940 24 C 2.460231 6.870970 8.786229 5.387843 5.524912 25 C 6.530398 1.322040 1.355434 12.104181 4.072654 26 C 3.739471 8.069630 9.897506 4.831486 6.813945 27 C 2.841038 6.692286 8.789014 4.832756 5.585344 28 C 4.877477 8.960708 10.877329 3.508941 7.919121 29 C 4.225325 7.738660 9.875946 3.509230 6.886088 30 C 5.070406 8.811898 10.866699 2.596025 7.949332 31 C 6.474458 9.970805 12.051311 1.157967 9.279332 32 H 3.328552 4.934364 5.913740 10.940661 2.140959 33 H 3.029933 2.720541 4.205144 9.479826 2.159224 34 H 3.991359 3.302339 3.914612 11.058629 2.200556 35 H 2.749354 5.335502 7.093308 9.268014 2.809225 36 H 4.031433 5.490582 6.787800 11.021987 2.768254 37 H 3.215779 6.408760 7.849081 10.085422 3.494241 38 H 3.796413 2.055596 4.153759 9.735463 1.936663 39 H 5.212441 3.579646 4.910902 11.445200 2.724058 40 H 7.582253 5.775345 5.182112 15.049424 4.715371 41 H 7.523890 5.205750 5.608545 13.909844 4.717778 42 H 6.396948 3.226252 2.154750 13.064637 3.916322 43 H 3.358377 7.322026 8.671746 7.725773 5.769956 44 H 7.264287 2.101882 2.150719 12.353699 4.910881 45 H 4.092168 8.462272 10.132097 5.636000 7.099732 46 H 2.467991 5.925907 8.084951 5.652460 4.800928 47 H 5.842490 9.918343 11.772740 3.488053 8.900777 48 H 4.860683 7.885844 10.086299 3.488010 7.220007 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493059 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431146 6.003462 5.391950 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164614 6.511822 24 C 4.939292 5.566510 7.018206 5.311184 3.584967 25 C 5.598211 3.473441 4.010618 6.515594 6.179348 26 C 6.158893 6.712930 8.315883 6.568154 4.720256 27 C 5.223222 5.816124 7.022150 5.362481 4.126420 28 C 7.353570 7.851416 9.420743 7.641891 5.971160 29 C 6.586492 7.097397 8.296146 6.629241 5.512087 30 C 7.536130 8.018090 9.411337 7.667384 6.300801 31 C 8.920027 9.355757 10.719825 8.979319 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897963 4.203897 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917610 2.133169 3.573578 4.907362 40 H 5.160208 5.044359 3.426037 5.651284 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751504 6.230568 5.525946 43 H 4.949067 5.360524 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334231 6.884714 8.582897 6.862485 4.839431 46 H 4.577712 5.205667 6.170103 4.620122 3.725576 47 H 8.291232 8.760343 10.408980 8.610931 6.866595 48 H 7.057953 7.533765 8.547110 6.969661 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400275 4.187304 6.864878 4.128042 4.807179 22 C 6.649519 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532542 4.156456 7.381297 5.129667 4.788943 26 C 9.123755 9.106414 2.508175 10.485429 10.473446 27 C 8.096044 7.515084 2.483990 9.392804 8.887789 28 C 10.319320 10.100445 3.778964 11.672534 11.478998 29 C 9.419335 8.686440 3.763419 10.697817 10.046575 30 C 10.451213 9.912551 4.266727 11.768532 11.285606 31 C 11.805144 11.138220 5.704769 13.107080 12.500004 32 H 2.765455 3.843354 4.315227 3.984449 4.807870 33 H 4.122917 4.471168 3.654330 5.449174 5.722863 34 H 2.942332 4.211022 4.673934 4.230573 5.211020 35 H 4.556156 3.776738 4.068853 5.573187 4.937090 36 H 3.387588 2.956005 5.334730 4.162748 3.802221 37 H 4.577957 4.587848 4.291158 5.535414 5.539269 38 H 3.963753 2.855141 4.915684 5.014318 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333102 4.694754 7.089109 3.995687 5.206064 43 H 7.564737 8.281328 2.213398 8.911510 9.543469 44 H 5.406876 4.676015 8.122761 5.876328 5.191864 45 H 9.247606 9.498323 2.735502 10.612419 10.840039 46 H 7.326584 6.549364 2.672384 8.578582 7.911237 47 H 11.255774 11.134129 4.655525 12.617840 12.511309 48 H 9.758333 8.770118 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757422 8.824176 0.000000 24 C 7.927895 2.536965 9.767619 0.000000 25 C 2.091005 7.699693 5.218977 8.157923 0.000000 26 C 9.012340 3.023578 11.071412 1.401236 9.323913 27 C 8.091366 3.766466 9.712859 1.400757 7.972908 28 C 10.087386 4.405307 12.173984 2.421843 10.196551 29 C 9.271256 4.947953 10.947646 2.421763 8.973114 30 C 10.203590 5.203666 12.117464 2.791818 10.036459 31 C 11.465328 6.617548 13.394553 4.229876 11.154589 32 H 4.770392 4.231081 4.835999 5.697104 5.925030 33 H 3.246456 3.814679 6.102481 4.684910 3.888325 34 H 2.643254 4.438600 5.189350 5.964109 4.134463 35 H 6.320716 4.867875 5.699441 4.860002 6.509969 36 H 5.985844 5.798786 4.305960 6.373698 6.460861 37 H 6.875735 4.679305 5.931983 5.331536 7.535597 38 H 3.771417 5.620930 5.059966 5.619233 3.252220 39 H 4.683137 7.216719 3.372613 7.354125 4.242473 40 H 4.579183 8.521096 2.162894 9.984524 5.827211 41 H 5.644790 9.388118 2.141289 9.781824 5.304570 42 H 1.081180 6.856186 4.882324 8.266425 3.151920 43 H 7.552455 1.079887 9.794430 2.941806 8.485307 44 H 3.135258 8.549826 5.752523 8.770825 1.080467 45 H 9.158530 2.728228 11.316550 2.161789 9.692129 46 H 7.445092 4.029844 8.801547 2.146367 7.210262 47 H 10.962579 5.069661 13.168885 3.406335 11.133991 48 H 9.599520 5.890133 11.099449 3.406530 9.075965 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151109 8.075786 7.530086 8.391201 33 H 5.786691 4.960733 6.884726 6.204611 7.063428 34 H 6.995803 6.429982 8.227361 7.750900 8.559102 35 H 6.180100 4.658293 7.120041 5.841383 6.973960 36 H 7.649644 6.346174 8.706526 7.581248 8.675795 37 H 6.462077 5.534663 7.555420 6.775228 7.690926 38 H 6.958610 5.260815 7.820171 6.350001 7.554613 39 H 8.744964 6.944585 9.631064 8.024003 9.310147 40 H 11.155500 10.227883 12.390988 11.559726 12.575296 41 H 11.163000 9.422674 12.094960 10.502519 11.794151 42 H 9.281075 8.591563 10.435905 9.826273 10.682627 43 H 2.917279 4.303907 4.247983 5.302285 5.277674 44 H 9.943450 8.441784 10.715187 9.332869 10.435077 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388724 3.331485 0.000000 34 H 9.937588 2.564116 1.782712 0.000000 35 H 8.222551 3.061683 4.264270 4.697652 0.000000 36 H 9.960124 2.503629 4.746091 4.523806 1.777639 37 H 9.003533 2.488679 4.907941 4.832003 1.774801 38 H 8.734649 4.038609 2.564731 3.506022 3.447965 39 H 10.467103 4.296945 4.513387 4.671071 3.444024 40 H 13.940334 4.520143 6.127556 4.696905 6.459972 41 H 12.944508 5.781689 6.577700 6.218657 5.487897 42 H 11.991153 4.678803 3.637618 2.535338 6.706582 43 H 6.619903 5.167466 4.629953 5.200454 5.930457 44 H 11.464957 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826804 5.993593 7.001225 6.635682 46 H 4.601497 5.589841 4.455380 5.929117 3.817654 47 H 2.673790 8.951766 7.780631 9.068273 8.134856 48 H 2.673132 8.066141 6.689243 8.290355 6.069916 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088049 4.628127 2.393978 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207355 6.992185 4.582393 5.347786 4.209573 43 H 6.843344 5.656724 6.599110 8.271675 9.361422 44 H 7.147119 8.296639 3.769570 4.603994 6.602427 45 H 7.949998 6.661720 7.479985 9.249006 11.194646 46 H 5.529071 4.944628 4.338223 5.922147 9.465312 47 H 9.687198 8.461136 8.854981 10.690891 13.299185 48 H 7.836187 7.198863 6.441479 8.002401 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508102 4.168238 9.338736 0.000000 45 H 11.601068 9.305362 2.268899 10.390964 0.000000 46 H 8.400472 8.012698 4.772816 7.647645 4.294946 47 H 13.148238 11.264312 4.704696 11.663059 2.461866 48 H 10.447015 10.245230 6.322064 9.321054 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868530369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1666 1512. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000591 -0.000003185 -0.000001923 2 9 0.000000415 -0.000002437 -0.000000289 3 9 -0.000000170 0.000001275 0.000000247 4 8 -0.000000258 0.000001402 0.000000625 5 7 0.000000054 -0.000001207 0.000003075 6 7 0.000000201 -0.000000184 -0.000001422 7 7 -0.000000209 0.000000299 0.000003748 8 7 -0.000000035 -0.000001316 0.000005017 9 7 -0.000000364 0.000002758 -0.000000602 10 6 0.000000031 -0.000000014 0.000000167 11 6 0.000000147 -0.000000435 -0.000001597 12 6 0.000000148 -0.000001446 0.000001388 13 6 -0.000000004 0.000000374 0.000000176 14 6 0.000000015 0.000001026 -0.000002784 15 6 0.000000252 -0.000001078 -0.000001633 16 6 0.000000053 -0.000000900 -0.000000058 17 6 -0.000000347 0.000001930 0.000000424 18 6 0.000000224 -0.000001117 -0.000001589 19 6 0.000000095 -0.000000616 -0.000000078 20 6 -0.000000418 0.000002247 0.000000511 21 6 -0.000000059 -0.000001897 0.000003687 22 6 0.000000571 -0.000002753 -0.000001824 23 6 -0.000000184 0.000000973 0.000000200 24 6 0.000000075 -0.000000308 -0.000001372 25 6 -0.000000463 0.000000135 0.000005207 26 6 0.000000335 -0.000001064 -0.000001700 27 6 -0.000000132 0.000001280 -0.000000836 28 6 0.000000150 -0.000000300 -0.000001480 29 6 -0.000000301 0.000002057 -0.000000614 30 6 -0.000000162 0.000001263 -0.000000929 31 6 -0.000000315 0.000002099 -0.000000730 32 1 0.000000353 -0.000001428 -0.000002011 33 1 0.000000131 -0.000001420 0.000001566 34 1 0.000000342 -0.000002584 0.000000948 35 1 -0.000000157 0.000002013 -0.000002406 36 1 -0.000000063 0.000001486 -0.000002796 37 1 0.000000147 0.000000663 -0.000004044 38 1 -0.000000366 0.000001554 0.000001829 39 1 -0.000000480 0.000002912 0.000000670 40 1 0.000000273 -0.000001610 -0.000000272 41 1 -0.000000582 0.000003480 0.000000700 42 1 0.000000300 -0.000003155 0.000003244 43 1 0.000000705 -0.000003741 -0.000001868 44 1 -0.000000517 0.000001006 0.000006056 45 1 0.000000498 -0.000002343 -0.000002087 46 1 -0.000000252 0.000001909 -0.000000568 47 1 0.000000237 -0.000000935 -0.000001756 48 1 -0.000000507 0.000003329 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000063 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= -7.28D-12 DEPred=-3.61D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.13514916D-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: 0.55544 0.44456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 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 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.466206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554391 2.612620 2 9 0 -3.554110 -0.918770 1.742599 3 9 0 -6.940537 -0.985279 -1.485669 4 8 0 -0.784111 0.303325 -1.225314 5 7 0 -2.199480 2.004266 0.782262 6 7 0 1.568153 -1.038737 0.239117 7 7 0 -1.991293 2.741572 -0.328052 8 7 0 -3.824375 3.467276 0.764437 9 7 0 8.693702 0.786766 -1.728514 10 6 0 -1.506140 -0.181080 -0.119015 11 6 0 -0.868128 -1.540056 0.288633 12 6 0 -1.384170 0.833179 1.043667 13 6 0 -2.976523 -0.397996 -0.489641 14 6 0 -0.782417 -2.491862 -0.907153 15 6 0 0.497505 -1.352346 0.898679 16 6 0 -3.934371 -0.761376 0.455044 17 6 0 -3.421650 -0.240893 -1.802849 18 6 0 2.667402 -0.934166 1.067758 19 6 0 -5.270291 -0.964695 0.156675 20 6 0 -4.753933 -0.436085 -2.156035 21 6 0 -3.301388 2.439509 1.411880 22 6 0 2.413736 -1.176017 2.390431 23 6 0 -5.653374 -0.794676 -1.165185 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989408 3.607826 -0.293995 26 6 0 5.156441 -0.667255 1.223920 27 6 0 4.031449 -0.129852 -0.846050 28 6 0 6.373269 -0.316063 0.661471 29 6 0 5.243960 0.222338 -1.419644 30 6 0 6.418305 0.131022 -0.664600 31 6 0 7.678722 0.494263 -1.254021 32 1 0 -1.521191 -1.971806 1.054348 33 1 0 -0.339215 1.142133 1.125831 34 1 0 -1.713629 0.407237 1.991264 35 1 0 -0.121852 -2.073000 -1.666960 36 1 0 -1.771669 -2.649986 -1.342628 37 1 0 -0.383963 -3.456940 -0.587181 38 1 0 -1.023636 1.239240 -1.343983 39 1 0 -2.696356 0.033152 -2.559913 40 1 0 -5.980226 -1.242358 0.925475 41 1 0 -5.096623 -0.315125 -3.176448 42 1 0 -3.668968 1.986794 2.322311 43 1 0 3.092685 -1.145348 3.229624 44 1 0 -3.111394 4.364570 -1.055485 45 1 0 5.134139 -1.028028 2.246473 46 1 0 3.114006 -0.062534 -1.418693 47 1 0 7.288000 -0.391172 1.238467 48 1 0 5.287308 0.568505 -2.446190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533259 4.239684 6.295226 0.000000 5 N 4.974394 3.361757 6.046364 2.987780 0.000000 6 N 2.561299 5.339703 8.681909 3.078771 4.873390 7 N 5.886109 4.486435 6.302739 2.864859 1.348984 8 N 7.043135 4.501915 5.882065 4.817976 2.186549 9 N 9.345893 12.843924 15.736218 9.503466 11.244897 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569197 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953736 4.144645 6.366075 2.813237 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258024 9.941584 4.324639 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818008 3.383974 5.776536 4.225489 1.341662 22 C 1.715563 6.008415 10.127337 5.048593 5.829422 23 C 7.477918 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638890 11.095956 5.128577 6.695278 25 C 7.008513 4.995666 6.174798 4.080492 2.086557 26 C 4.699586 8.729604 12.400802 6.498533 7.838473 27 C 4.972453 8.053832 11.023854 4.849856 6.784566 28 C 6.074763 10.004247 13.502426 7.427765 8.882035 29 C 6.290038 9.418490 12.244373 6.031747 7.964198 30 C 6.756563 10.312407 13.430523 7.226263 8.936927 31 C 8.190394 11.711230 14.695763 8.465035 10.198305 32 H 2.790084 2.390677 6.065825 3.303992 4.042679 33 H 3.267967 3.868240 7.411024 2.535629 2.078918 34 H 3.213933 2.281995 6.430298 3.349803 2.061125 35 H 4.399210 4.973704 6.907277 2.506104 5.190310 36 H 4.819706 3.961417 5.432210 3.116260 5.134222 37 H 3.893096 4.681881 7.064351 3.834961 5.915762 38 H 5.159794 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911816 40 H 6.950559 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674315 2.965057 5.834132 4.872587 2.128720 43 H 2.451872 6.814871 11.087162 6.080680 6.626965 44 H 7.964919 5.994911 6.593048 4.683887 3.127289 45 H 4.425598 8.703534 12.638375 6.989384 8.069739 46 H 4.903155 7.429043 10.097018 3.920021 6.111382 47 H 6.776311 10.866640 14.499143 8.468266 9.795842 48 H 7.116034 9.895889 12.363537 6.198629 8.278666 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614295 10.952245 13.042322 0.000000 10 C 3.211714 2.970011 4.411938 10.371306 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587141 2.427380 3.601532 10.452303 1.547717 13 C 4.647119 3.294492 4.151131 11.795449 1.531810 14 C 2.991769 5.402367 6.896306 10.060858 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081597 4.241381 12.908636 2.561756 17 C 5.450166 3.621608 4.528096 12.159085 2.551089 18 C 1.380554 6.096127 7.849067 6.862728 4.403864 19 C 6.839341 4.972243 4.701320 14.199107 3.854723 20 C 6.787394 4.590338 4.962807 13.509886 3.842218 21 C 6.098032 2.198852 1.322498 12.509030 3.526194 22 C 2.315602 6.491682 7.944686 7.762487 4.759479 23 C 7.360847 5.159135 5.023237 14.444960 4.320940 24 C 2.460230 6.870970 8.786231 5.387843 5.524912 25 C 6.530399 1.322040 1.355434 12.104184 4.072654 26 C 3.739472 8.069623 9.897500 4.831486 6.813943 27 C 2.841037 6.692296 8.789025 4.832756 5.585347 28 C 4.877477 8.960702 10.877325 3.508941 7.919120 29 C 4.225324 7.738670 9.875957 3.509230 6.886090 30 C 5.070406 8.811899 10.866702 2.596025 7.949333 31 C 6.474458 9.970807 12.051315 1.157967 9.279332 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029935 2.720541 4.205144 9.479829 2.159224 34 H 3.991360 3.302339 3.914612 11.058632 2.200556 35 H 2.749353 5.335502 7.093308 9.268011 2.809225 36 H 4.031432 5.490582 6.787798 11.021985 2.768254 37 H 3.215778 6.408760 7.849080 10.085419 3.494241 38 H 3.796413 2.055597 4.153759 9.735463 1.936663 39 H 5.212441 3.579645 4.910899 11.445198 2.724058 40 H 7.582254 5.775345 5.182111 15.049424 4.715371 41 H 7.523890 5.205750 5.608542 13.909843 4.717778 42 H 6.396950 3.226252 2.154750 13.064641 3.916321 43 H 3.358377 7.322024 8.671745 7.725774 5.769956 44 H 7.264288 2.101882 2.150719 12.353702 4.910881 45 H 4.092170 8.462260 10.132085 5.635999 7.099729 46 H 2.467989 5.925925 8.084969 5.652460 4.800933 47 H 5.842491 9.918334 11.772731 3.488053 8.900775 48 H 4.860681 7.885859 10.086316 3.488010 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420330 5.879358 4.269419 2.216284 19 C 4.441564 4.372762 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643153 6.143973 21 C 4.797851 2.528162 3.431144 6.003461 5.391951 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164614 6.511823 24 C 4.939292 5.566511 7.018206 5.311183 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158894 6.712926 8.315882 6.568158 4.720256 27 C 5.223221 5.816132 7.022151 5.362475 4.126420 28 C 7.353570 7.851413 9.420742 7.641893 5.971161 29 C 6.586491 7.097403 8.296148 6.629235 5.512086 30 C 7.536130 8.018092 9.411337 7.667382 6.300801 31 C 8.920026 9.355759 10.719825 8.979317 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651284 6.478720 41 H 5.602446 5.736748 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751502 6.230567 5.525946 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334234 6.884706 8.582895 6.862492 4.839433 46 H 4.577709 5.205680 6.170106 4.620110 3.725575 47 H 8.291233 8.760337 10.408979 8.610936 6.866596 48 H 7.057951 7.533775 8.547112 6.969652 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400274 4.187302 6.864879 4.128041 4.807176 22 C 6.649519 7.246364 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532542 4.156454 7.381297 5.129666 4.788941 26 C 9.123754 9.106413 2.508175 10.485429 10.473445 27 C 8.096046 7.515084 2.483990 9.392805 8.887789 28 C 10.319320 10.100444 3.778965 11.672533 11.478997 29 C 9.419337 8.686440 3.763419 10.697818 10.046575 30 C 10.451214 9.912550 4.266727 11.768532 11.285605 31 C 11.805145 11.138219 5.704769 13.107080 12.500003 32 H 2.765456 3.843355 4.315227 3.984450 4.807871 33 H 4.122918 4.471167 3.654330 5.449174 5.722863 34 H 2.942333 4.211022 4.673934 4.230574 5.211020 35 H 4.556156 3.776738 4.068852 5.573187 4.937091 36 H 3.387588 2.956006 5.334730 4.162748 3.802222 37 H 4.577957 4.587848 4.291158 5.535414 5.539269 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333101 4.694752 7.089110 3.995685 5.206061 43 H 7.564737 8.281328 2.213398 8.911510 9.543469 44 H 5.406876 4.676013 8.122761 5.876328 5.191862 45 H 9.247604 9.498322 2.735502 10.612418 10.840039 46 H 7.326587 6.549365 2.672384 8.578584 7.911237 47 H 11.255772 11.134128 4.655525 12.617839 12.511308 48 H 9.758335 8.770118 4.633547 10.981280 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757420 8.824176 0.000000 24 C 7.927897 2.536966 9.767619 0.000000 25 C 2.091005 7.699692 5.218976 8.157924 0.000000 26 C 9.012335 3.023577 11.071412 1.401236 9.323906 27 C 8.091376 3.766467 9.712860 1.400757 7.972919 28 C 10.087383 4.405307 12.173984 2.421843 10.196545 29 C 9.271265 4.947953 10.947646 2.421763 8.973125 30 C 10.203593 5.203666 12.117464 2.791818 10.036462 31 C 11.465331 6.617548 13.394552 4.229876 11.154591 32 H 4.770391 4.231081 4.836000 5.697104 5.925030 33 H 3.246457 3.814678 6.102481 4.684912 3.888325 34 H 2.643254 4.438600 5.189350 5.964111 4.134463 35 H 6.320715 4.867875 5.699441 4.860000 6.509969 36 H 5.985842 5.798787 4.305960 6.373697 6.460861 37 H 6.875734 4.679306 5.931984 5.331536 7.535597 38 H 3.771416 5.620928 5.059966 5.619233 3.252220 39 H 4.683135 7.216719 3.372613 7.354124 4.242471 40 H 4.579182 8.521097 2.162894 9.984524 5.827211 41 H 5.644787 9.388118 2.141289 9.781824 5.304567 42 H 1.081180 6.856186 4.882321 8.266427 3.151920 43 H 7.552455 1.079887 9.794430 2.941806 8.485305 44 H 3.135258 8.549824 5.752522 8.770826 1.080467 45 H 9.158519 2.728226 11.316549 2.161789 9.692117 46 H 7.445109 4.029845 8.801548 2.146367 7.210280 47 H 10.962572 5.069660 13.168884 3.406335 11.133981 48 H 9.599535 5.890134 11.099449 3.406530 9.075982 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151107 8.075787 7.530084 8.391201 33 H 5.786686 4.960742 6.884722 6.204620 7.063431 34 H 6.995800 6.429988 8.227359 7.750906 8.559104 35 H 6.180103 4.658286 7.120043 5.841376 6.973957 36 H 7.649647 6.346168 8.706528 7.581242 8.675794 37 H 6.462082 5.534655 7.555424 6.775220 7.690924 38 H 6.958606 5.260821 7.820167 6.350006 7.554613 39 H 8.744963 6.944585 9.631062 8.024003 9.310146 40 H 11.155500 10.227885 12.390987 11.559727 12.575296 41 H 11.162999 9.422674 12.094959 10.502518 11.794150 42 H 9.281071 8.591573 10.435902 9.826282 10.682630 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943442 8.441795 10.715181 9.332880 10.435079 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388726 3.331485 0.000000 34 H 9.937591 2.564116 1.782712 0.000000 35 H 8.222548 3.061683 4.264271 4.697652 0.000000 36 H 9.960122 2.503629 4.746091 4.523806 1.777639 37 H 9.003531 2.488679 4.907941 4.832004 1.774801 38 H 8.734650 4.038609 2.564730 3.506023 3.447965 39 H 10.467101 4.296946 4.513387 4.671071 3.444025 40 H 13.940334 4.520144 6.127557 4.696905 6.459972 41 H 12.944507 5.781690 6.577700 6.218658 5.487898 42 H 11.991157 4.678802 3.637619 2.535338 6.706581 43 H 6.619904 5.167466 4.629951 5.200453 5.930457 44 H 11.464959 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826807 5.993583 7.001218 6.635688 46 H 4.601497 5.589839 4.455396 5.929128 3.817641 47 H 2.673790 8.951768 7.780624 9.068269 8.134860 48 H 2.673132 8.066139 6.689256 8.290364 6.069906 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088050 4.628128 2.393977 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207354 6.992184 4.582393 5.347784 4.209571 43 H 6.843344 5.656725 6.599109 8.271674 9.361423 44 H 7.147119 8.296638 3.769569 4.603993 6.602427 45 H 7.950005 6.661731 7.479978 9.249005 11.194645 46 H 5.529061 4.944613 4.338234 5.922148 9.465314 47 H 9.687202 8.461143 8.854975 10.690889 13.299185 48 H 7.836178 7.198850 6.441488 8.002401 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129712 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508100 4.168238 9.338734 0.000000 45 H 11.601068 9.305353 2.268895 10.390950 0.000000 46 H 8.400471 8.012714 4.772818 7.647664 4.294946 47 H 13.148237 11.264306 4.704695 11.663048 2.461865 48 H 10.447014 10.245244 6.322067 9.321072 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868581112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3358 2948. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000624 -0.000003147 -0.000001926 2 9 0.000000401 -0.000002419 -0.000000347 3 9 -0.000000225 0.000001264 0.000000226 4 8 -0.000000263 0.000001426 0.000000635 5 7 -0.000000055 -0.000001123 0.000002939 6 7 0.000000067 -0.000000189 -0.000001474 7 7 -0.000000299 0.000000191 0.000003877 8 7 -0.000000155 -0.000001235 0.000005117 9 7 -0.000000406 0.000002759 -0.000000575 10 6 -0.000000026 0.000000019 0.000000187 11 6 0.000000184 -0.000000438 -0.000001604 12 6 0.000000127 -0.000001395 0.000001394 13 6 -0.000000086 0.000000344 0.000000213 14 6 0.000000013 0.000001036 -0.000002789 15 6 0.000000313 -0.000001088 -0.000001658 16 6 0.000000177 -0.000000866 -0.000000077 17 6 -0.000000331 0.000001915 0.000000477 18 6 0.000000268 -0.000001138 -0.000001538 19 6 0.000000097 -0.000000614 -0.000000053 20 6 -0.000000361 0.000002256 0.000000472 21 6 0.000000146 -0.000002036 0.000003758 22 6 0.000000530 -0.000002771 -0.000001761 23 6 -0.000000166 0.000000972 0.000000221 24 6 0.000000165 -0.000000309 -0.000001339 25 6 -0.000000277 0.000000101 0.000005046 26 6 0.000000258 -0.000001169 -0.000001691 27 6 -0.000000163 0.000001351 -0.000000802 28 6 0.000000148 -0.000000374 -0.000001501 29 6 -0.000000293 0.000002155 -0.000000625 30 6 -0.000000139 0.000001286 -0.000000954 31 6 -0.000000257 0.000002095 -0.000000769 32 1 0.000000342 -0.000001430 -0.000002012 33 1 0.000000122 -0.000001427 0.000001577 34 1 0.000000347 -0.000002591 0.000000929 35 1 -0.000000168 0.000002003 -0.000002397 36 1 -0.000000060 0.000001484 -0.000002794 37 1 0.000000148 0.000000669 -0.000004044 38 1 -0.000000347 0.000001540 0.000001823 39 1 -0.000000504 0.000002896 0.000000662 40 1 0.000000266 -0.000001608 -0.000000263 41 1 -0.000000586 0.000003471 0.000000700 42 1 0.000000286 -0.000003136 0.000003238 43 1 0.000000700 -0.000003738 -0.000001878 44 1 -0.000000549 0.000001041 0.000006038 45 1 0.000000504 -0.000002406 -0.000002151 46 1 -0.000000280 0.000001978 -0.000000552 47 1 0.000000276 -0.000001013 -0.000001763 48 1 -0.000000516 0.000003405 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001655 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 0.000000045 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= 2.18D-11 DEPred=-1.47D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.73479960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59226 0.40774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 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1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 A41 2.15999 0.00000 -0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 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2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 0.00000 0.00000 -0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 -0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 -0.00000 -0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00000 0.00000 3.02888 D9 0.01426 -0.00000 -0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02038 D11 1.05646 0.00000 0.00000 0.00000 0.00000 1.05646 D12 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D13 1.96553 0.00000 0.00000 -0.00000 0.00000 1.96553 D14 -2.24082 -0.00000 0.00000 -0.00000 0.00000 -2.24082 D15 -0.17106 0.00000 0.00000 -0.00000 0.00000 -0.17106 D16 -0.02011 0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 -0.00000 0.00000 -0.00000 -3.01893 D19 0.12948 0.00000 -0.00000 0.00000 -0.00000 0.12948 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 -0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 -0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D30 -0.92497 0.00000 0.00000 0.00000 0.00000 -0.92497 D31 1.22747 -0.00000 0.00000 0.00000 0.00000 1.22747 D32 -3.00605 0.00000 0.00000 0.00000 0.00000 -3.00605 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.83858 0.00000 0.00000 0.00000 0.00000 -0.83858 D35 1.21109 0.00000 0.00000 0.00000 0.00000 1.21109 D36 1.16896 0.00000 0.00000 0.00000 0.00000 1.16896 D37 -2.96179 -0.00000 0.00000 0.00000 0.00000 -2.96179 D38 -0.91212 0.00000 0.00000 0.00000 0.00000 -0.91212 D39 1.29118 -0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 -0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 -0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 0.00000 0.00000 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0.00000 0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 0.00000 -0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D89 -2.95580 0.00000 0.00000 -0.00000 0.00000 -2.95580 D90 0.18590 0.00000 0.00000 -0.00000 0.00000 0.18590 D91 0.19424 0.00000 0.00001 0.00000 0.00001 0.19424 D92 -2.94725 0.00000 0.00001 0.00000 0.00001 -2.94724 D93 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 -0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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=-4.833343D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554393 2.612620 2 9 0 -3.554109 -0.918767 1.742600 3 9 0 -6.940538 -0.985279 -1.485666 4 8 0 -0.784111 0.303323 -1.225315 5 7 0 -2.199478 2.004266 0.782259 6 7 0 1.568152 -1.038737 0.239117 7 7 0 -1.991292 2.741571 -0.328055 8 7 0 -3.824372 3.467276 0.764434 9 7 0 8.693701 0.786770 -1.728512 10 6 0 -1.506140 -0.181081 -0.119016 11 6 0 -0.868128 -1.540056 0.288633 12 6 0 -1.384168 0.833179 1.043665 13 6 0 -2.976523 -0.397996 -0.489640 14 6 0 -0.782418 -2.491864 -0.907152 15 6 0 0.497504 -1.352347 0.898679 16 6 0 -3.934371 -0.761374 0.455045 17 6 0 -3.421651 -0.240895 -1.802849 18 6 0 2.667401 -0.934167 1.067758 19 6 0 -5.270291 -0.964693 0.156678 20 6 0 -4.753934 -0.436087 -2.156034 21 6 0 -3.301386 2.439510 1.411878 22 6 0 2.413736 -1.176018 2.390431 23 6 0 -5.653375 -0.794675 -1.165182 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989407 3.607825 -0.293998 26 6 0 5.156441 -0.667261 1.223918 27 6 0 4.031448 -0.129845 -0.846048 28 6 0 6.373269 -0.316067 0.661470 29 6 0 5.243959 0.222346 -1.419641 30 6 0 6.418304 0.131025 -0.664599 31 6 0 7.678721 0.494267 -1.254019 32 1 0 -1.521191 -1.971806 1.054348 33 1 0 -0.339213 1.142133 1.125828 34 1 0 -1.713628 0.407238 1.991263 35 1 0 -0.121852 -2.073002 -1.666959 36 1 0 -1.771670 -2.649987 -1.342627 37 1 0 -0.383965 -3.456942 -0.587179 38 1 0 -1.023636 1.239238 -1.343985 39 1 0 -2.696357 0.033148 -2.559913 40 1 0 -5.980226 -1.242354 0.925478 41 1 0 -5.096624 -0.315128 -3.176447 42 1 0 -3.668965 1.986796 2.322309 43 1 0 3.092685 -1.145350 3.229624 44 1 0 -3.111393 4.364568 -1.055489 45 1 0 5.134140 -1.028040 2.246470 46 1 0 3.114004 -0.062522 -1.418689 47 1 0 7.288001 -0.391182 1.238465 48 1 0 5.287307 0.568518 -2.446185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533260 4.239683 6.295226 0.000000 5 N 4.974396 3.361756 6.046363 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078771 4.873388 7 N 5.886110 4.486433 6.302738 2.864858 1.348984 8 N 7.043136 4.501914 5.882065 4.817976 2.186549 9 N 9.345892 12.843922 15.736218 9.503465 11.244893 10 C 3.802847 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569198 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953736 4.144646 6.366076 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258022 9.941584 4.324640 5.692312 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818009 3.383973 5.776536 4.225489 1.341662 22 C 1.715563 6.008414 10.127337 5.048594 5.829422 23 C 7.477918 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638889 11.095956 5.128577 6.695276 25 C 7.008515 4.995664 6.174797 4.080492 2.086557 26 C 4.699586 8.729603 12.400802 6.498534 7.838474 27 C 4.972453 8.053830 11.023854 4.849855 6.784560 28 C 6.074763 10.004246 13.502426 7.427766 8.882035 29 C 6.290037 9.418488 12.244374 6.031745 7.964192 30 C 6.756563 10.312405 13.430523 7.226263 8.936924 31 C 8.190394 11.711228 14.695763 8.465035 10.198301 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267969 3.868239 7.411024 2.535629 2.078918 34 H 3.213934 2.281994 6.430298 3.349802 2.061125 35 H 4.399209 4.973705 6.907278 2.506104 5.190310 36 H 4.819705 3.961419 5.432211 3.116260 5.134222 37 H 3.893095 4.681882 7.064351 3.834961 5.915762 38 H 5.159795 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950558 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674315 2.965056 5.834132 4.872587 2.128720 43 H 2.451872 6.814870 11.087161 6.080682 6.626965 44 H 7.964920 5.994909 6.593047 4.683887 3.127289 45 H 4.425597 8.703533 12.638374 6.989386 8.069742 46 H 4.903154 7.429040 10.097019 3.920018 6.111373 47 H 6.776311 10.866639 14.499143 8.468267 9.795844 48 H 7.116033 9.895887 12.363538 6.198626 8.278658 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046945 2.253966 0.000000 9 N 7.614295 10.952242 13.042318 0.000000 10 C 3.211714 2.970010 4.411938 10.371304 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587139 2.427380 3.601532 10.452299 1.547717 13 C 4.647118 3.294491 4.151131 11.795448 1.531810 14 C 2.991770 5.402367 6.896306 10.060860 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513738 4.081596 4.241381 12.908635 2.561756 17 C 5.450166 3.621608 4.528097 12.159086 2.551089 18 C 1.380554 6.096127 7.849066 6.862728 4.403864 19 C 6.839341 4.972242 4.701319 14.199107 3.854723 20 C 6.787394 4.590338 4.962808 13.509887 3.842218 21 C 6.098031 2.198853 1.322498 12.509025 3.526194 22 C 2.315602 6.491683 7.944687 7.762487 4.759480 23 C 7.360847 5.159134 5.023236 14.444961 4.320940 24 C 2.460230 6.870969 8.786229 5.387843 5.524911 25 C 6.530398 1.322040 1.355434 12.104180 4.072653 26 C 3.739471 8.069625 9.897502 4.831486 6.813943 27 C 2.841038 6.692290 8.789019 4.832756 5.585345 28 C 4.877477 8.960703 10.877324 3.508941 7.919120 29 C 4.225324 7.738664 9.875950 3.509230 6.886088 30 C 5.070406 8.811897 10.866698 2.596025 7.949332 31 C 6.474458 9.970804 12.051311 1.157967 9.279331 32 H 3.328552 4.934364 5.913739 10.940661 2.140959 33 H 3.029933 2.720541 4.205144 9.479824 2.159224 34 H 3.991358 3.302339 3.914612 11.058628 2.200556 35 H 2.749354 5.335502 7.093308 9.268013 2.809225 36 H 4.031433 5.490582 6.787798 11.021987 2.768254 37 H 3.215780 6.408760 7.849080 10.085422 3.494241 38 H 3.796412 2.055597 4.153759 9.735462 1.936663 39 H 5.212441 3.579645 4.910901 11.445199 2.724058 40 H 7.582253 5.775344 5.182110 15.049423 4.715371 41 H 7.523890 5.205750 5.608543 13.909844 4.717778 42 H 6.396948 3.226252 2.154750 13.064636 3.916321 43 H 3.358377 7.322026 8.671745 7.725774 5.769956 44 H 7.264287 2.101882 2.150719 12.353698 4.910880 45 H 4.092169 8.462264 10.132089 5.636000 7.099730 46 H 2.467990 5.925915 8.084960 5.652460 4.800930 47 H 5.842490 9.918337 11.772733 3.488053 8.900775 48 H 4.860682 7.885850 10.086306 3.488010 7.220009 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493059 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643153 6.143973 21 C 4.797851 2.528162 3.431144 6.003462 5.391950 22 C 3.914168 4.502747 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511822 24 C 4.939292 5.566509 7.018206 5.311184 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158893 6.712927 8.315882 6.568157 4.720256 27 C 5.223222 5.816127 7.022150 5.362478 4.126420 28 C 7.353570 7.851412 9.420742 7.641893 5.971160 29 C 6.586491 7.097398 8.296147 6.629238 5.512086 30 C 7.536130 8.018089 9.411336 7.667384 6.300801 31 C 8.920026 9.355756 10.719824 8.979318 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029684 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917610 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426038 5.651284 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751503 6.230567 5.525945 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037474 45 H 6.334233 6.884709 8.582896 6.862490 4.839432 46 H 4.577710 5.205672 6.170105 4.620116 3.725575 47 H 8.291232 8.760338 10.408979 8.610935 6.866596 48 H 7.057952 7.533769 8.547110 6.969657 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400274 4.187303 6.864877 4.128040 4.807177 22 C 6.649519 7.246364 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256218 9.116744 25 C 4.532541 4.156454 7.381297 5.129665 4.788941 26 C 9.123754 9.106414 2.508175 10.485428 10.473445 27 C 8.096045 7.515084 2.483990 9.392805 8.887789 28 C 10.319319 10.100444 3.778965 11.672533 11.478998 29 C 9.419336 8.686440 3.763419 10.697817 10.046575 30 C 10.451213 9.912550 4.266727 11.768532 11.285606 31 C 11.805144 11.138219 5.704769 13.107079 12.500004 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122917 4.471167 3.654329 5.449174 5.722863 34 H 2.942333 4.211022 4.673932 4.230574 5.211020 35 H 4.556157 3.776738 4.068853 5.573188 4.937091 36 H 3.387589 2.956005 5.334730 4.162749 3.802221 37 H 4.577958 4.587848 4.291159 5.535414 5.539269 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333101 4.694753 7.089109 3.995685 5.206062 43 H 7.564736 8.281328 2.213398 8.911509 9.543469 44 H 5.406875 4.676013 8.122761 5.876327 5.191862 45 H 9.247604 9.498322 2.735502 10.612418 10.840039 46 H 7.326586 6.549365 2.672384 8.578583 7.911237 47 H 11.255772 11.134128 4.655525 12.617839 12.511308 48 H 9.758334 8.770118 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757420 8.824176 0.000000 24 C 7.927895 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218975 8.157923 0.000000 26 C 9.012336 3.023578 11.071412 1.401236 9.323908 27 C 8.091370 3.766466 9.712859 1.400757 7.972913 28 C 10.087382 4.405307 12.173984 2.421843 10.196546 29 C 9.271259 4.947953 10.947646 2.421763 8.973118 30 C 10.203589 5.203666 12.117464 2.791818 10.036459 31 C 11.465327 6.617548 13.394552 4.229876 11.154588 32 H 4.770391 4.231081 4.835999 5.697104 5.925030 33 H 3.246457 3.814678 6.102480 4.684909 3.888325 34 H 2.643254 4.438599 5.189350 5.964108 4.134463 35 H 6.320715 4.867875 5.699442 4.860001 6.509968 36 H 5.985843 5.798787 4.305961 6.373697 6.460861 37 H 6.875734 4.679306 5.931984 5.331537 7.535596 38 H 3.771416 5.620930 5.059966 5.619233 3.252220 39 H 4.683136 7.216719 3.372613 7.354124 4.242472 40 H 4.579181 8.521096 2.162894 9.984524 5.827209 41 H 5.644788 9.388118 2.141289 9.781824 5.304568 42 H 1.081180 6.856186 4.882322 8.266425 3.151920 43 H 7.552455 1.079887 9.794430 2.941806 8.485306 44 H 3.135258 8.549826 5.752521 8.770825 1.080467 45 H 9.158523 2.728227 11.316549 2.161789 9.692122 46 H 7.445099 4.029845 8.801547 2.146367 7.210270 47 H 10.962573 5.069661 13.168885 3.406335 11.133984 48 H 9.599526 5.890134 11.099449 3.406530 9.075972 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075787 7.530085 8.391201 33 H 5.786687 4.960736 6.884722 6.204614 7.063427 34 H 6.995800 6.429983 8.227358 7.750901 8.559101 35 H 6.180102 4.658290 7.120043 5.841380 6.973959 36 H 7.649646 6.346171 8.706527 7.581245 8.675795 37 H 6.462081 5.534660 7.555424 6.775225 7.690927 38 H 6.958607 5.260817 7.820168 6.350003 7.554612 39 H 8.744964 6.944585 9.631063 8.024003 9.310147 40 H 11.155499 10.227884 12.390987 11.559726 12.575296 41 H 11.162999 9.422674 12.094960 10.502519 11.794151 42 H 9.281071 8.591566 10.435901 9.826275 10.682626 43 H 2.917278 4.303908 4.247983 5.302286 5.277674 44 H 9.943445 8.441789 10.715182 9.332873 10.435076 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388722 3.331485 0.000000 34 H 9.937587 2.564116 1.782712 0.000000 35 H 8.222550 3.061683 4.264270 4.697652 0.000000 36 H 9.960124 2.503629 4.746091 4.523806 1.777639 37 H 9.003534 2.488679 4.907941 4.832003 1.774801 38 H 8.734648 4.038609 2.564730 3.506022 3.447965 39 H 10.467102 4.296945 4.513387 4.671071 3.444025 40 H 13.940333 4.520144 6.127556 4.696905 6.459973 41 H 12.944508 5.781689 6.577700 6.218658 5.487898 42 H 11.991152 4.678802 3.637619 2.535338 6.706582 43 H 6.619903 5.167466 4.629952 5.200453 5.930457 44 H 11.464956 6.865114 4.777784 5.186223 7.124154 45 H 4.587563 6.826806 5.993586 7.001219 6.635686 46 H 4.601497 5.589840 4.455387 5.929121 3.817647 47 H 2.673790 8.951767 7.780625 9.068268 8.134859 48 H 2.673132 8.066140 6.689248 8.290358 6.069911 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088049 4.628127 2.393978 0.000000 40 H 4.983741 6.205697 5.989704 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207354 6.992184 4.582393 5.347785 4.209570 43 H 6.843344 5.656725 6.599110 8.271675 9.361422 44 H 7.147118 8.296638 3.769569 4.603993 6.602425 45 H 7.950002 6.661727 7.479980 9.249006 11.194645 46 H 5.529066 4.944621 4.338228 5.922148 9.465313 47 H 9.687201 8.461141 8.854977 10.690890 13.299184 48 H 7.836183 7.198857 6.441483 8.002402 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.430330 7.506895 0.000000 44 H 5.508100 4.168238 9.338736 0.000000 45 H 11.601068 9.305355 2.268896 10.390956 0.000000 46 H 8.400472 8.012705 4.772817 7.647654 4.294946 47 H 13.148238 11.264306 4.704696 11.663052 2.461865 48 H 10.447015 10.245235 6.322066 9.321062 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869438894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000624 -0.000003151 -0.000001968 2 9 0.000000381 -0.000002427 -0.000000361 3 9 -0.000000239 0.000001258 0.000000220 4 8 -0.000000272 0.000001451 0.000000634 5 7 -0.000000031 -0.000001030 0.000002882 6 7 0.000000114 -0.000000216 -0.000001477 7 7 -0.000000338 0.000000156 0.000004017 8 7 -0.000000271 -0.000001158 0.000005122 9 7 -0.000000403 0.000002740 -0.000000589 10 6 -0.000000057 0.000000007 0.000000205 11 6 0.000000169 -0.000000437 -0.000001606 12 6 0.000000094 -0.000001336 0.000001411 13 6 -0.000000120 0.000000324 0.000000157 14 6 0.000000011 0.000001017 -0.000002790 15 6 0.000000233 -0.000001095 -0.000001606 16 6 0.000000215 -0.000000864 -0.000000105 17 6 -0.000000280 0.000001929 0.000000556 18 6 0.000000307 -0.000001118 -0.000001508 19 6 0.000000124 -0.000000628 -0.000000023 20 6 -0.000000370 0.000002263 0.000000463 21 6 0.000000254 -0.000002196 0.000003739 22 6 0.000000538 -0.000002756 -0.000001781 23 6 -0.000000173 0.000000971 0.000000214 24 6 0.000000141 -0.000000304 -0.000001349 25 6 -0.000000181 0.000000085 0.000004981 26 6 0.000000275 -0.000001104 -0.000001686 27 6 -0.000000155 0.000001305 -0.000000821 28 6 0.000000133 -0.000000347 -0.000001453 29 6 -0.000000312 0.000002096 -0.000000638 30 6 -0.000000159 0.000001271 -0.000000952 31 6 -0.000000230 0.000002125 -0.000000768 32 1 0.000000364 -0.000001425 -0.000002020 33 1 0.000000104 -0.000001440 0.000001576 34 1 0.000000361 -0.000002586 0.000000922 35 1 -0.000000163 0.000002008 -0.000002403 36 1 -0.000000050 0.000001486 -0.000002790 37 1 0.000000149 0.000000664 -0.000004048 38 1 -0.000000341 0.000001521 0.000001815 39 1 -0.000000507 0.000002909 0.000000668 40 1 0.000000259 -0.000001618 -0.000000265 41 1 -0.000000594 0.000003478 0.000000693 42 1 0.000000264 -0.000003126 0.000003245 43 1 0.000000698 -0.000003736 -0.000001887 44 1 -0.000000560 0.000001067 0.000006038 45 1 0.000000503 -0.000002364 -0.000002125 46 1 -0.000000268 0.000001942 -0.000000566 47 1 0.000000268 -0.000000970 -0.000001756 48 1 -0.000000508 0.000003361 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000032 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= 7.28D-12 DEPred=-4.83D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.93260790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 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 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 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0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-7.708139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554387 2.612620 2 9 0 -3.554112 -0.918780 1.742595 3 9 0 -6.940534 -0.985279 -1.485679 4 8 0 -0.784110 0.303335 -1.225307 5 7 0 -2.199485 2.004265 0.782273 6 7 0 1.568154 -1.038736 0.239116 7 7 0 -1.991296 2.741577 -0.328036 8 7 0 -3.824387 3.467267 0.764445 9 7 0 8.693706 0.786748 -1.728523 10 6 0 -1.506140 -0.181076 -0.119011 11 6 0 -0.868126 -1.540052 0.288632 12 6 0 -1.384174 0.833179 1.043675 13 6 0 -2.976522 -0.397993 -0.489641 14 6 0 -0.782414 -2.491855 -0.907157 15 6 0 0.497506 -1.352344 0.898678 16 6 0 -3.934371 -0.761380 0.455040 17 6 0 -3.421648 -0.240883 -1.802849 18 6 0 2.667403 -0.934163 1.067757 19 6 0 -5.270290 -0.964700 0.156668 20 6 0 -4.753930 -0.436076 -2.156038 21 6 0 -3.301400 2.439500 1.411886 22 6 0 2.413737 -1.176012 2.390431 23 6 0 -5.653371 -0.794674 -1.165191 24 6 0 3.972003 -0.574265 0.481006 25 6 0 -2.989415 3.607826 -0.293981 26 6 0 5.156439 -0.667227 1.223927 27 6 0 4.031456 -0.129884 -0.846063 28 6 0 6.373268 -0.316039 0.661477 29 6 0 5.243967 0.222301 -1.419658 30 6 0 6.418308 0.131013 -0.664605 31 6 0 7.678725 0.494250 -1.254028 32 1 0 -1.521189 -1.971806 1.054345 33 1 0 -0.339220 1.142134 1.125841 34 1 0 -1.713634 0.407233 1.991270 35 1 0 -0.121849 -2.072989 -1.666963 36 1 0 -1.771666 -2.649978 -1.342633 37 1 0 -0.383959 -3.456933 -0.587189 38 1 0 -1.023636 1.239250 -1.343972 39 1 0 -2.696353 0.033167 -2.559910 40 1 0 -5.980226 -1.242369 0.925465 41 1 0 -5.096618 -0.315111 -3.176451 42 1 0 -3.668982 1.986779 2.322313 43 1 0 3.092686 -1.145345 3.229624 44 1 0 -3.111400 4.364574 -1.055468 45 1 0 5.134134 -1.027973 2.246490 46 1 0 3.114015 -0.062587 -1.418713 47 1 0 7.287996 -0.391127 1.238480 48 1 0 5.287318 0.568442 -2.446213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533255 4.239683 6.295226 0.000000 5 N 4.974390 3.361759 6.046364 2.987779 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873395 7 N 5.886103 4.486438 6.302741 2.864859 1.348984 8 N 7.043132 4.501915 5.882057 4.817973 2.186550 9 N 9.345893 12.843930 15.736216 9.503469 11.244913 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569193 2.875149 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953738 4.144642 6.366074 2.813238 5.007729 15 C 1.744948 4.161223 7.819484 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281113 17 C 6.218362 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258026 9.941584 4.324637 5.692316 19 C 6.533483 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818006 3.383974 5.776529 4.225486 1.341662 22 C 1.715563 6.008417 10.127338 5.048589 5.829421 23 C 7.477919 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638894 11.095956 5.128577 6.695286 25 C 7.008508 4.995667 6.174795 4.080490 2.086557 26 C 4.699586 8.729605 12.400802 6.498528 7.838467 27 C 4.972454 8.053840 11.023854 4.849864 6.784592 28 C 6.074763 10.004249 13.502425 7.427762 8.882033 29 C 6.290039 9.418498 12.244373 6.031754 7.964225 30 C 6.756564 10.312412 13.430522 7.226265 8.936940 31 C 8.190395 11.711235 14.695761 8.465038 10.198319 32 H 2.790085 2.390675 6.065827 3.303992 4.042679 33 H 3.267961 3.868241 7.411024 2.535628 2.078918 34 H 3.213931 2.281997 6.430299 3.349803 2.061125 35 H 4.399211 4.973702 6.907274 2.506105 5.190310 36 H 4.819708 3.961413 5.432208 3.116262 5.134222 37 H 3.893100 4.681878 7.064349 3.834962 5.915762 38 H 5.159788 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911814 40 H 6.950562 2.580395 2.608045 5.832207 4.985493 41 H 8.324263 5.190448 2.589954 4.773590 5.426267 42 H 5.674314 2.965054 5.834122 4.872584 2.128720 43 H 2.451872 6.814874 11.087163 6.080677 6.626964 44 H 7.964913 5.994913 6.593047 4.683886 3.127289 45 H 4.425597 8.703531 12.638375 6.989376 8.069720 46 H 4.903156 7.429054 10.097019 3.920036 6.111424 47 H 6.776310 10.866640 14.499142 8.468260 9.795832 48 H 7.116035 9.895900 12.363537 6.198640 8.278704 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046952 2.253966 0.000000 9 N 7.614295 10.952260 13.042344 0.000000 10 C 3.211716 2.970011 4.411935 10.371310 0.000000 11 C 2.487817 4.469244 5.834306 10.045474 1.555652 12 C 3.587146 2.427380 3.601532 10.452315 1.547717 13 C 4.647120 3.294493 4.151125 11.795451 1.531810 14 C 2.991767 5.402368 6.896302 10.060851 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513740 4.081600 4.241378 12.908639 2.561756 17 C 5.450166 3.621608 4.528087 12.159085 2.551089 18 C 1.380554 6.096129 7.849072 6.862728 4.403865 19 C 6.839342 4.972246 4.701315 14.199109 3.854723 20 C 6.787393 4.590339 4.962797 13.509884 3.842218 21 C 6.098038 2.198852 1.322498 12.509049 3.526191 22 C 2.315601 6.491678 7.944688 7.762488 4.759478 23 C 7.360847 5.159137 5.023228 14.444960 4.320940 24 C 2.460230 6.870975 8.786240 5.387843 5.524914 25 C 6.530403 1.322040 1.355434 12.104202 4.072652 26 C 3.739474 8.069613 9.897495 4.831486 6.813941 27 C 2.841035 6.692322 8.789056 4.832756 5.585355 28 C 4.877479 8.960697 10.877324 3.508941 7.919119 29 C 4.225322 7.738697 9.875989 3.509230 6.886098 30 C 5.070406 8.811910 10.866719 2.596025 7.949336 31 C 6.474458 9.970820 12.051334 1.157967 9.279336 32 H 3.328552 4.934365 5.913737 10.940660 2.140959 33 H 3.029942 2.720540 4.205145 9.479844 2.159224 34 H 3.991366 3.302339 3.914612 11.058645 2.200557 35 H 2.749351 5.335503 7.093304 9.268004 2.809225 36 H 4.031430 5.490584 6.787793 11.021978 2.768254 37 H 3.215774 6.408761 7.849077 10.085409 3.494241 38 H 3.796415 2.055597 4.153756 9.735470 1.936663 39 H 5.212441 3.579643 4.910890 11.445196 2.724058 40 H 7.582255 5.775349 5.182108 15.049427 4.715371 41 H 7.523890 5.205749 5.608531 13.909839 4.717778 42 H 6.396956 3.226252 2.154750 13.064662 3.916318 43 H 3.358377 7.322020 8.671747 7.725777 5.769954 44 H 7.264291 2.101882 2.150719 12.353719 4.910880 45 H 4.092173 8.462237 10.132065 5.635999 7.099724 46 H 2.467984 5.925969 8.085015 5.652460 4.800947 47 H 5.842492 9.918320 11.772722 3.488053 8.900772 48 H 4.860678 7.885900 10.086361 3.488010 7.220022 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530747 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845121 4.493060 17 C 3.547197 3.661640 1.395470 3.582554 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216285 19 C 4.441564 4.372762 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643153 6.143974 21 C 4.797849 2.528162 3.431139 6.003458 5.391952 22 C 3.914168 4.502746 6.160765 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566518 7.018207 5.311180 3.584967 25 C 5.598210 3.473441 4.010615 6.515592 6.179348 26 C 6.158896 6.712923 8.315881 6.568163 4.720258 27 C 5.223218 5.816153 7.022156 5.362460 4.126418 28 C 7.353572 7.851413 9.420741 7.641896 5.971162 29 C 6.586488 7.097424 8.296152 6.629221 5.512085 30 C 7.536129 8.018103 9.411339 7.667377 6.300801 31 C 8.920026 9.355771 10.719827 8.979311 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859158 1.092764 3.455017 4.187526 2.640858 34 H 2.721357 1.089914 2.897964 4.203898 3.029688 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917608 2.133168 3.573582 4.907362 40 H 5.160207 5.044360 3.426038 5.651280 6.478721 41 H 5.602448 5.736747 3.423540 5.338564 6.998339 42 H 4.941578 2.861129 3.751496 6.230563 5.525948 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457824 4.456508 4.797957 7.242705 7.037473 45 H 6.334238 6.884693 8.582892 6.862506 4.839436 46 H 4.577704 5.205713 6.170115 4.620085 3.725572 47 H 8.291235 8.760331 10.408976 8.610943 6.866598 48 H 7.057948 7.533804 8.547118 6.969632 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400271 4.187294 6.864884 4.128036 4.807168 22 C 6.649521 7.246363 1.368322 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532542 4.156449 7.381300 5.129666 4.788937 26 C 9.123754 9.106411 2.508176 10.485429 10.473443 27 C 8.096051 7.515086 2.483991 9.392809 8.887789 28 C 10.319320 10.100442 3.778965 11.672533 11.478995 29 C 9.419342 8.686441 3.763419 10.697821 10.046574 30 C 10.451217 9.912549 4.266728 11.768534 11.285604 31 C 11.805148 11.138218 5.704770 13.107082 12.500002 32 H 2.765456 3.843358 4.315227 3.984451 4.807873 33 H 4.122918 4.471166 3.654335 5.449174 5.722862 34 H 2.942334 4.211022 4.673939 4.230575 5.211020 35 H 4.556153 3.776737 4.068851 5.573183 4.937089 36 H 3.387584 2.956007 5.334729 4.162744 3.802222 37 H 4.577955 4.587849 4.291157 5.535411 5.539270 38 H 3.963754 2.855139 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333095 4.694744 7.089118 3.995677 5.206051 43 H 7.564739 8.281327 2.213398 8.911512 9.543469 44 H 5.406877 4.676009 8.122762 5.876329 5.191858 45 H 9.247603 9.498319 2.735503 10.612417 10.840037 46 H 7.326595 6.549369 2.672384 8.578590 7.911239 47 H 11.255771 11.134124 4.655525 12.617839 12.511305 48 H 9.758343 8.770121 4.633547 10.981285 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757413 8.824177 0.000000 24 C 7.927907 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218973 8.157931 0.000000 26 C 9.012332 3.023576 11.071411 1.401236 9.323898 27 C 8.091405 3.766469 9.712861 1.400757 7.972948 28 C 10.087383 4.405307 12.173983 2.421843 10.196541 29 C 9.271295 4.947956 10.947647 2.421763 8.973155 30 C 10.203609 5.203667 12.117463 2.791818 10.036475 31 C 11.465349 6.617549 13.394552 4.229877 11.154607 32 H 4.770389 4.231081 4.836002 5.697104 5.925029 33 H 3.246458 3.814676 6.102480 4.684920 3.888325 34 H 2.643254 4.438602 5.189350 5.964118 4.134463 35 H 6.320712 4.867875 5.699438 4.859997 6.509967 36 H 5.985837 5.798787 4.305958 6.373694 6.460859 37 H 6.875731 4.679308 5.931982 5.331531 7.535595 38 H 3.771414 5.620924 5.059966 5.619234 3.252218 39 H 4.683127 7.216717 3.372613 7.354122 4.242465 40 H 4.579179 8.521100 2.162894 9.984527 5.827212 41 H 5.644779 9.388117 2.141289 9.781822 5.304561 42 H 1.081180 6.856191 4.882312 8.266439 3.151920 43 H 7.552457 1.079887 9.794431 2.941807 8.485304 44 H 3.135258 8.549822 5.752520 8.770832 1.080467 45 H 9.158502 2.728223 11.316549 2.161789 9.692094 46 H 7.445151 4.029848 8.801550 2.146367 7.210327 47 H 10.962564 5.069659 13.168883 3.406335 11.133968 48 H 9.599576 5.890137 11.099450 3.406530 9.076027 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151104 8.075788 7.530082 8.391200 33 H 5.786681 4.960770 6.884722 6.204646 7.063444 34 H 6.995798 6.430009 8.227361 7.750926 8.559115 35 H 6.180109 4.658270 7.120046 5.841361 6.973952 36 H 7.649652 6.346154 8.706530 7.581228 8.675788 37 H 6.462091 5.534633 7.555428 6.775199 7.690916 38 H 6.958599 5.260836 7.820162 6.350021 7.554618 39 H 8.744960 6.944585 9.631059 8.024003 9.310144 40 H 11.155500 10.227889 12.390989 11.559731 12.575299 41 H 11.162997 9.422672 12.094956 10.502515 11.794147 42 H 9.281070 8.591601 10.435906 9.826311 10.682648 43 H 2.917275 4.303913 4.247982 5.302291 5.277677 44 H 9.943432 8.441824 10.715175 9.332911 10.435092 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388741 3.331484 0.000000 34 H 9.937603 2.564116 1.782712 0.000000 35 H 8.222542 3.061683 4.264272 4.697653 0.000000 36 H 9.960116 2.503629 4.746091 4.523805 1.777639 37 H 9.003522 2.488679 4.907942 4.832004 1.774801 38 H 8.734656 4.038609 2.564729 3.506022 3.447965 39 H 10.467099 4.296948 4.513385 4.671070 3.444026 40 H 13.940337 4.520144 6.127558 4.696907 6.459968 41 H 12.944503 5.781693 6.577699 6.218657 5.487897 42 H 11.991177 4.678799 3.637621 2.535338 6.706578 43 H 6.619906 5.167467 4.629950 5.200455 5.930457 44 H 11.464975 6.865114 4.777784 5.186223 7.124152 45 H 4.587562 6.826811 5.993565 7.001206 6.635702 46 H 4.601497 5.589834 4.455439 5.929158 3.817611 47 H 2.673791 8.951770 7.780617 9.068265 8.134867 48 H 2.673132 8.066135 6.689292 8.290391 6.069883 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088054 4.628131 2.393976 0.000000 40 H 4.983735 6.205693 5.989705 4.955669 0.000000 41 H 4.457556 6.227719 4.728974 2.502537 4.297242 42 H 6.207347 6.992180 4.582391 5.347776 4.209565 43 H 6.843345 5.656726 6.599105 8.271672 9.361426 44 H 7.147118 8.296637 3.769568 4.603986 6.602428 45 H 7.950018 6.661752 7.479964 9.249001 11.194645 46 H 5.529037 4.944576 4.338262 5.922151 9.465320 47 H 9.687209 8.461154 8.854966 10.690885 13.299185 48 H 7.836158 7.198820 6.441511 8.002403 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129702 0.000000 43 H 10.430330 7.506901 0.000000 44 H 5.508094 4.168238 9.338731 0.000000 45 H 11.601067 9.305339 2.268885 10.390925 0.000000 46 H 8.400470 8.012754 4.772824 7.647712 4.294946 47 H 13.148234 11.264302 4.704692 11.663033 2.461865 48 H 10.447011 10.245283 6.322072 9.321119 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867785046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2397. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2882 1273. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000626 -0.000003152 -0.000001788 2 9 0.000000432 -0.000002419 -0.000000285 3 9 -0.000000170 0.000001286 0.000000237 4 8 -0.000000240 0.000001334 0.000000630 5 7 -0.000000062 -0.000001414 0.000003075 6 7 0.000000066 -0.000000194 -0.000001441 7 7 -0.000000231 0.000000400 0.000003530 8 7 0.000000203 -0.000001382 0.000005084 9 7 -0.000000353 0.000002813 -0.000000582 10 6 0.000000095 0.000000052 0.000000098 11 6 0.000000194 -0.000000476 -0.000001592 12 6 0.000000257 -0.000001564 0.000001342 13 6 0.000000036 0.000000377 0.000000404 14 6 0.000000010 0.000001095 -0.000002760 15 6 0.000000327 -0.000001042 -0.000001825 16 6 0.000000086 -0.000000885 -0.000000034 17 6 -0.000000484 0.000001909 0.000000241 18 6 0.000000336 -0.000001128 -0.000001499 19 6 -0.000000036 -0.000000589 -0.000000217 20 6 -0.000000345 0.000002245 0.000000514 21 6 -0.000000248 -0.000001566 0.000003773 22 6 0.000000498 -0.000002768 -0.000001858 23 6 -0.000000140 0.000000949 0.000000332 24 6 0.000000090 -0.000000324 -0.000001358 25 6 -0.000000540 0.000000095 0.000005220 26 6 0.000000235 -0.000001218 -0.000001707 27 6 -0.000000138 0.000001374 -0.000000751 28 6 0.000000253 -0.000000320 -0.000001718 29 6 -0.000000201 0.000002204 -0.000000567 30 6 -0.000000070 0.000001306 -0.000000902 31 6 -0.000000485 0.000001974 -0.000000687 32 1 0.000000304 -0.000001446 -0.000001996 33 1 0.000000173 -0.000001384 0.000001598 34 1 0.000000292 -0.000002612 0.000000966 35 1 -0.000000169 0.000002001 -0.000002403 36 1 -0.000000084 0.000001480 -0.000002801 37 1 0.000000153 0.000000666 -0.000004038 38 1 -0.000000366 0.000001595 0.000001841 39 1 -0.000000477 0.000002887 0.000000653 40 1 0.000000301 -0.000001590 -0.000000266 41 1 -0.000000567 0.000003464 0.000000721 42 1 0.000000330 -0.000003203 0.000003238 43 1 0.000000695 -0.000003737 -0.000001874 44 1 -0.000000507 0.000000961 0.000006073 45 1 0.000000509 -0.000002450 -0.000002146 46 1 -0.000000299 0.000002009 -0.000000545 47 1 0.000000241 -0.000001045 -0.000001783 48 1 -0.000000530 0.000003434 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000104 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= 4.96D-11 DEPred=-7.71D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.96065420D-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: 0.16309 0.83691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 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 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.846985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554385 2.612622 2 9 0 -3.554112 -0.918774 1.742598 3 9 0 -6.940535 -0.985283 -1.485674 4 8 0 -0.784111 0.303329 -1.225311 5 7 0 -2.199483 2.004266 0.782264 6 7 0 1.568153 -1.038736 0.239117 7 7 0 -1.991296 2.741574 -0.328048 8 7 0 -3.824379 3.467275 0.764438 9 7 0 8.693704 0.786757 -1.728518 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540054 0.288634 12 6 0 -1.384173 0.833180 1.043669 13 6 0 -2.976523 -0.397995 -0.489641 14 6 0 -0.782416 -2.491860 -0.907152 15 6 0 0.497505 -1.352343 0.898680 16 6 0 -3.934371 -0.761378 0.455042 17 6 0 -3.421649 -0.240891 -1.802849 18 6 0 2.667403 -0.934163 1.067758 19 6 0 -5.270290 -0.964699 0.156672 20 6 0 -4.753931 -0.436085 -2.156037 21 6 0 -3.301393 2.439508 1.411881 22 6 0 2.413736 -1.176012 2.390432 23 6 0 -5.653372 -0.794678 -1.165188 24 6 0 3.972002 -0.574264 0.481008 25 6 0 -2.989411 3.607827 -0.293992 26 6 0 5.156442 -0.667255 1.223919 27 6 0 4.031451 -0.129853 -0.846051 28 6 0 6.373270 -0.316065 0.661469 29 6 0 5.243962 0.222334 -1.419646 30 6 0 6.418306 0.131018 -0.664602 31 6 0 7.678723 0.494256 -1.254024 32 1 0 -1.521189 -1.971805 1.054349 33 1 0 -0.339218 1.142135 1.125835 34 1 0 -1.713633 0.407237 1.991266 35 1 0 -0.121851 -2.072996 -1.666959 36 1 0 -1.771668 -2.649984 -1.342626 37 1 0 -0.383961 -3.456937 -0.587180 38 1 0 -1.023636 1.239243 -1.343979 39 1 0 -2.696354 0.033155 -2.559912 40 1 0 -5.980226 -1.242364 0.925471 41 1 0 -5.096620 -0.315124 -3.176450 42 1 0 -3.668973 1.986792 2.322311 43 1 0 3.092686 -1.145342 3.229625 44 1 0 -3.111397 4.364572 -1.055481 45 1 0 5.134140 -1.028026 2.246473 46 1 0 3.114007 -0.062536 -1.418694 47 1 0 7.288001 -0.391175 1.238465 48 1 0 5.287310 0.568499 -2.446193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533257 4.239684 6.295226 0.000000 5 N 4.974392 3.361758 6.046364 2.987779 0.000000 6 N 2.561299 5.339704 8.681909 3.078772 4.873393 7 N 5.886106 4.486436 6.302740 2.864858 1.348984 8 N 7.043134 4.501917 5.882067 4.817976 2.186549 9 N 9.345893 12.843927 15.736217 9.503468 11.244905 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569195 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953737 4.144643 6.366074 2.813237 5.007729 15 C 1.744948 4.161223 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258025 9.941584 4.324638 5.692315 19 C 6.533482 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107543 2.352072 4.143966 4.595011 21 C 5.818007 3.383976 5.776537 4.225488 1.341662 22 C 1.715563 6.008417 10.127338 5.048591 5.829423 23 C 7.477919 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638893 11.095956 5.128577 6.695283 25 C 7.008511 4.995667 6.174800 4.080492 2.086557 26 C 4.699586 8.729607 12.400802 6.498533 7.838477 27 C 4.972453 8.053835 11.023854 4.849858 6.784572 28 C 6.074763 10.004250 13.502426 7.427765 8.882040 29 C 6.290038 9.418493 12.244373 6.031748 7.964206 30 C 6.756563 10.312409 13.430522 7.226265 8.936933 31 C 8.190394 11.711233 14.695762 8.465037 10.198312 32 H 2.790084 2.390676 6.065826 3.303992 4.042679 33 H 3.267964 3.868240 7.411024 2.535629 2.078918 34 H 3.213933 2.281995 6.430298 3.349803 2.061125 35 H 4.399211 4.973703 6.907274 2.506105 5.190310 36 H 4.819706 3.961414 5.432208 3.116262 5.134222 37 H 3.893097 4.681879 7.064349 3.834962 5.915762 38 H 5.159791 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911815 40 H 6.950561 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674315 2.965058 5.834132 4.872587 2.128720 43 H 2.451872 6.814873 11.087163 6.080678 6.626965 44 H 7.964916 5.994913 6.593050 4.683887 3.127289 45 H 4.425597 8.703536 12.638375 6.989383 8.069742 46 H 4.903155 7.429045 10.097018 3.920023 6.111388 47 H 6.776311 10.866643 14.499143 8.468266 9.795847 48 H 7.116034 9.895892 12.363537 6.198631 8.278674 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952253 13.042332 0.000000 10 C 3.211715 2.970011 4.411938 10.371308 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587144 2.427380 3.601532 10.452309 1.547717 13 C 4.647119 3.294492 4.151131 11.795450 1.531810 14 C 2.991768 5.402367 6.896306 10.060855 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534198 16 C 5.513740 4.081598 4.241383 12.908638 2.561756 17 C 5.450166 3.621608 4.528096 12.159085 2.551089 18 C 1.380554 6.096129 7.849070 6.862728 4.403865 19 C 6.839341 4.972244 4.701322 14.199108 3.854723 20 C 6.787393 4.590339 4.962807 13.509885 3.842218 21 C 6.098035 2.198852 1.322498 12.509039 3.526194 22 C 2.315602 6.491681 7.944687 7.762487 4.759479 23 C 7.360847 5.159136 5.023238 14.444960 4.320940 24 C 2.460230 6.870973 8.786236 5.387843 5.524913 25 C 6.530401 1.322040 1.355434 12.104193 4.072654 26 C 3.739472 8.069626 9.897505 4.831486 6.813944 27 C 2.841037 6.692301 8.789031 4.832756 5.585349 28 C 4.877477 8.960707 10.877331 3.508941 7.919122 29 C 4.225324 7.738676 9.875965 3.509230 6.886092 30 C 5.070406 8.811905 10.866709 2.596025 7.949335 31 C 6.474458 9.970814 12.051324 1.157967 9.279334 32 H 3.328552 4.934365 5.913740 10.940661 2.140959 33 H 3.029939 2.720541 4.205144 9.479837 2.159224 34 H 3.991364 3.302339 3.914612 11.058639 2.200556 35 H 2.749352 5.335502 7.093307 9.268009 2.809225 36 H 4.031431 5.490583 6.787798 11.021983 2.768254 37 H 3.215776 6.408760 7.849080 10.085414 3.494241 38 H 3.796414 2.055596 4.153759 9.735467 1.936663 39 H 5.212441 3.579644 4.910898 11.445198 2.724058 40 H 7.582254 5.775347 5.182114 15.049426 4.715371 41 H 7.523890 5.205750 5.608541 13.909841 4.717778 42 H 6.396953 3.226252 2.154750 13.064651 3.916321 43 H 3.358377 7.322023 8.671745 7.725774 5.769955 44 H 7.264290 2.101882 2.150719 12.353710 4.910881 45 H 4.092169 8.462262 10.132089 5.636000 7.099730 46 H 2.467989 5.925931 8.084976 5.652460 4.800936 47 H 5.842491 9.918338 11.772737 3.488053 8.900776 48 H 4.860681 7.885867 10.086324 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064737 1.393537 3.845122 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420333 5.879359 4.269418 2.216284 19 C 4.441564 4.372762 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431144 6.003461 5.391951 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074943 2.789130 5.164613 6.511823 24 C 4.939292 5.566516 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010618 6.515594 6.179348 26 C 6.158894 6.712930 8.315883 6.568157 4.720256 27 C 5.223221 5.816137 7.022152 5.362473 4.126420 28 C 7.353570 7.851418 9.420743 7.641891 5.971161 29 C 6.586491 7.097410 8.296149 6.629232 5.512086 30 C 7.536130 8.018098 9.411338 7.667380 6.300801 31 C 8.920026 9.355765 10.719826 8.979314 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732508 3.917609 2.133169 3.573580 4.907362 40 H 5.160207 5.044360 3.426037 5.651281 6.478720 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751502 6.230567 5.525947 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334233 6.884709 8.582896 6.862491 4.839433 46 H 4.577709 5.205685 6.170107 4.620108 3.725575 47 H 8.291233 8.760342 10.408980 8.610934 6.866596 48 H 7.057951 7.533782 8.547113 6.969649 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400276 4.187301 6.864882 4.128042 4.807176 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532544 4.156454 7.381299 5.129668 4.788942 26 C 9.123755 9.106413 2.508175 10.485430 10.473445 27 C 8.096047 7.515084 2.483990 9.392806 8.887788 28 C 10.319321 10.100444 3.778965 11.672534 11.478997 29 C 9.419339 8.686439 3.763419 10.697819 10.046574 30 C 10.451215 9.912550 4.266727 11.768533 11.285605 31 C 11.805147 11.138219 5.704769 13.107081 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807872 33 H 4.122918 4.471167 3.654333 5.449174 5.722862 34 H 2.942333 4.211022 4.673938 4.230574 5.211020 35 H 4.556154 3.776737 4.068852 5.573184 4.937088 36 H 3.387585 2.956006 5.334730 4.162745 3.802221 37 H 4.577956 4.587848 4.291157 5.535412 5.539269 38 H 3.963753 2.855140 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400267 1.083194 42 H 3.333102 4.694751 7.089114 3.995686 5.206060 43 H 7.564738 8.281327 2.213398 8.911512 9.543469 44 H 5.406878 4.676014 8.122762 5.876330 5.191863 45 H 9.247606 9.498321 2.735502 10.612419 10.840039 46 H 7.326589 6.549365 2.672384 8.578585 7.911237 47 H 11.255774 11.134127 4.655525 12.617841 12.511307 48 H 9.758337 8.770118 4.633547 10.981281 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757421 8.824177 0.000000 24 C 7.927902 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218977 8.157928 0.000000 26 C 9.012340 3.023577 11.071412 1.401236 9.323910 27 C 8.091383 3.766467 9.712859 1.400757 7.972924 28 C 10.087389 4.405307 12.173984 2.421843 10.196550 29 C 9.271273 4.947954 10.947646 2.421763 8.973132 30 C 10.203600 5.203666 12.117464 2.791818 10.036468 31 C 11.465340 6.617548 13.394552 4.229876 11.154599 32 H 4.770391 4.231081 4.836001 5.697104 5.925030 33 H 3.246457 3.814678 6.102481 4.684917 3.888325 34 H 2.643254 4.438602 5.189350 5.964116 4.134463 35 H 6.320715 4.867875 5.699438 4.859999 6.509968 36 H 5.985842 5.798787 4.305958 6.373696 6.460862 37 H 6.875734 4.679306 5.931982 5.331533 7.535597 38 H 3.771416 5.620927 5.059966 5.619234 3.252219 39 H 4.683134 7.216718 3.372613 7.354123 4.242470 40 H 4.579184 8.521099 2.162894 9.984526 5.827213 41 H 5.644787 9.388118 2.141289 9.781823 5.304568 42 H 1.081180 6.856189 4.882322 8.266433 3.151920 43 H 7.552456 1.079887 9.794431 2.941806 8.485304 44 H 3.135258 8.549823 5.752524 8.770829 1.080467 45 H 9.158523 2.728226 11.316550 2.161789 9.692119 46 H 7.445115 4.029845 8.801548 2.146367 7.210286 47 H 10.962578 5.069660 13.168885 3.406335 11.133986 48 H 9.599543 5.890134 11.099449 3.406530 9.075990 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151107 8.075786 7.530084 8.391201 33 H 5.786691 4.960749 6.884728 6.204628 7.063438 34 H 6.995805 6.429994 8.227365 7.750912 8.559111 35 H 6.180103 4.658284 7.120042 5.841374 6.973956 36 H 7.649646 6.346166 8.706526 7.581240 8.675792 37 H 6.462080 5.534651 7.555420 6.775216 7.690920 38 H 6.958607 5.260823 7.820169 6.350009 7.554616 39 H 8.744962 6.944584 9.631061 8.024002 9.310145 40 H 11.155501 10.227886 12.390989 11.559728 12.575298 41 H 11.162998 9.422672 12.094958 10.502516 11.794149 42 H 9.281077 8.591580 10.435909 9.826290 10.682638 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943445 8.441800 10.715185 9.332887 10.435085 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388734 3.331484 0.000000 34 H 9.937598 2.564116 1.782712 0.000000 35 H 8.222546 3.061683 4.264272 4.697653 0.000000 36 H 9.960120 2.503629 4.746091 4.523805 1.777639 37 H 9.003526 2.488680 4.907941 4.832004 1.774801 38 H 8.734653 4.038609 2.564730 3.506022 3.447965 39 H 10.467100 4.296947 4.513386 4.671071 3.444024 40 H 13.940336 4.520144 6.127557 4.696905 6.459969 41 H 12.944505 5.781691 6.577700 6.218657 5.487896 42 H 11.991166 4.678802 3.637619 2.535338 6.706581 43 H 6.619904 5.167467 4.629951 5.200455 5.930457 44 H 11.464967 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826806 5.993586 7.001222 6.635688 46 H 4.601497 5.589839 4.455404 5.929134 3.817639 47 H 2.673790 8.951767 7.780630 9.068274 8.134859 48 H 2.673132 8.066139 6.689265 8.290371 6.069903 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088052 4.628129 2.393977 0.000000 40 H 4.983736 6.205694 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207353 6.992184 4.582393 5.347783 4.209572 43 H 6.843344 5.656725 6.599107 8.271673 9.361425 44 H 7.147120 8.296639 3.769569 4.603992 6.602430 45 H 7.950004 6.661729 7.479978 9.249004 11.194647 46 H 5.529059 4.944609 4.338237 5.922147 9.465315 47 H 9.687201 8.461140 8.854976 10.690888 13.299186 48 H 7.836176 7.198845 6.441492 8.002401 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129712 0.000000 43 H 10.430330 7.506898 0.000000 44 H 5.508100 4.168238 9.338732 0.000000 45 H 11.601067 9.305357 2.268895 10.390952 0.000000 46 H 8.400470 8.012720 4.772818 7.647670 4.294946 47 H 13.148236 11.264313 4.704695 11.663053 2.461865 48 H 10.447012 10.245253 6.322067 9.321080 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867104287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2827 2532. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000620 -0.000003157 -0.000001911 2 9 0.000000403 -0.000002432 -0.000000336 3 9 -0.000000218 0.000001269 0.000000227 4 8 -0.000000262 0.000001419 0.000000634 5 7 -0.000000043 -0.000001152 0.000002956 6 7 0.000000096 -0.000000191 -0.000001456 7 7 -0.000000250 0.000000267 0.000003908 8 7 -0.000000152 -0.000001273 0.000005079 9 7 -0.000000399 0.000002752 -0.000000583 10 6 -0.000000027 0.000000014 0.000000171 11 6 0.000000175 -0.000000441 -0.000001592 12 6 0.000000142 -0.000001403 0.000001391 13 6 -0.000000067 0.000000345 0.000000214 14 6 0.000000011 0.000001042 -0.000002783 15 6 0.000000286 -0.000001082 -0.000001673 16 6 0.000000160 -0.000000869 -0.000000089 17 6 -0.000000323 0.000001924 0.000000481 18 6 0.000000296 -0.000001113 -0.000001540 19 6 0.000000095 -0.000000623 -0.000000064 20 6 -0.000000376 0.000002261 0.000000480 21 6 0.000000100 -0.000002012 0.000003739 22 6 0.000000529 -0.000002773 -0.000001800 23 6 -0.000000167 0.000000965 0.000000234 24 6 0.000000113 -0.000000304 -0.000001363 25 6 -0.000000312 0.000000102 0.000005052 26 6 0.000000266 -0.000001097 -0.000001678 27 6 -0.000000157 0.000001278 -0.000000802 28 6 0.000000153 -0.000000302 -0.000001467 29 6 -0.000000303 0.000002071 -0.000000653 30 6 -0.000000168 0.000001271 -0.000000930 31 6 -0.000000229 0.000002106 -0.000000777 32 1 0.000000345 -0.000001432 -0.000002015 33 1 0.000000126 -0.000001424 0.000001579 34 1 0.000000343 -0.000002591 0.000000933 35 1 -0.000000165 0.000002005 -0.000002403 36 1 -0.000000059 0.000001484 -0.000002794 37 1 0.000000149 0.000000667 -0.000004045 38 1 -0.000000342 0.000001544 0.000001823 39 1 -0.000000503 0.000002907 0.000000663 40 1 0.000000269 -0.000001614 -0.000000270 41 1 -0.000000589 0.000003481 0.000000701 42 1 0.000000278 -0.000003154 0.000003231 43 1 0.000000701 -0.000003740 -0.000001875 44 1 -0.000000541 0.000001032 0.000006050 45 1 0.000000498 -0.000002330 -0.000002111 46 1 -0.000000263 0.000001906 -0.000000574 47 1 0.000000259 -0.000000932 -0.000001747 48 1 -0.000000502 0.000003326 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000060 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= -5.82D-11 DEPred=-4.85D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.12834158D-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: 0.60959 0.39041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 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1.98873 0.00000 -0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 -0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 A41 2.15999 0.00000 -0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 -0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 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2.07652 -0.00000 -0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 -0.00000 0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 -0.00000 0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 -0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 -0.00000 0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 -0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 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0.00000 0.00000 -0.00421 D25 3.13211 -0.00000 -0.00000 0.00000 0.00000 3.13211 D26 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 -0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D30 -0.92497 -0.00000 -0.00000 0.00000 0.00000 -0.92497 D31 1.22747 -0.00000 -0.00000 0.00000 0.00000 1.22747 D32 -3.00605 -0.00000 -0.00000 0.00000 0.00000 -3.00605 D33 -2.99102 -0.00000 -0.00000 0.00000 0.00000 -2.99102 D34 -0.83858 -0.00000 -0.00000 0.00000 0.00000 -0.83858 D35 1.21109 -0.00000 -0.00000 0.00000 0.00000 1.21109 D36 1.16896 0.00000 -0.00000 0.00000 0.00000 1.16896 D37 -2.96179 0.00000 -0.00000 0.00000 0.00000 -2.96179 D38 -0.91212 -0.00000 -0.00000 0.00000 0.00000 -0.91212 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 0.00000 -0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 -0.00000 -0.00000 0.00000 0.00000 -3.04127 D49 0.10201 -0.00000 -0.00000 0.00000 0.00000 0.10202 D50 1.18381 -0.00000 -0.00000 0.00000 0.00000 1.18382 D51 -1.95608 -0.00000 -0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 0.00000 -0.00000 0.00000 0.00000 -0.93495 D53 2.20833 0.00000 -0.00000 0.00000 0.00000 2.20833 D54 1.10697 -0.00000 0.00000 0.00000 0.00000 1.10697 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 -0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12774 D61 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-3.13882 D115 3.13992 0.00000 -0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-1.130392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554390 2.612620 2 9 0 -3.554110 -0.918773 1.742598 3 9 0 -6.940537 -0.985277 -1.485671 4 8 0 -0.784111 0.303328 -1.225312 5 7 0 -2.199481 2.004265 0.782265 6 7 0 1.568153 -1.038737 0.239116 7 7 0 -1.991294 2.741573 -0.328047 8 7 0 -3.824378 3.467272 0.764440 9 7 0 8.693703 0.786761 -1.728516 10 6 0 -1.506140 -0.181079 -0.119014 11 6 0 -0.868127 -1.540055 0.288632 12 6 0 -1.384170 0.833178 1.043669 13 6 0 -2.976523 -0.397995 -0.489641 14 6 0 -0.782416 -2.491860 -0.907155 15 6 0 0.497505 -1.352346 0.898678 16 6 0 -3.934371 -0.761377 0.455043 17 6 0 -3.421650 -0.240890 -1.802849 18 6 0 2.667402 -0.934165 1.067757 19 6 0 -5.270291 -0.964695 0.156674 20 6 0 -4.753933 -0.436081 -2.156035 21 6 0 -3.301391 2.439505 1.411883 22 6 0 2.413736 -1.176016 2.390431 23 6 0 -5.653373 -0.794674 -1.165186 24 6 0 3.972002 -0.574265 0.481007 25 6 0 -2.989410 3.607825 -0.293990 26 6 0 5.156440 -0.667243 1.223923 27 6 0 4.031452 -0.129865 -0.846055 28 6 0 6.373268 -0.316052 0.661474 29 6 0 5.243963 0.222324 -1.419649 30 6 0 6.418306 0.131020 -0.664601 31 6 0 7.678723 0.494260 -1.254022 32 1 0 -1.521190 -1.971807 1.054346 33 1 0 -0.339216 1.142133 1.125834 34 1 0 -1.713630 0.407235 1.991266 35 1 0 -0.121851 -2.072996 -1.666962 36 1 0 -1.771668 -2.649983 -1.342630 37 1 0 -0.383962 -3.456938 -0.587185 38 1 0 -1.023635 1.239243 -1.343979 39 1 0 -2.696355 0.033156 -2.559912 40 1 0 -5.980226 -1.242360 0.925473 41 1 0 -5.096622 -0.315120 -3.176448 42 1 0 -3.668971 1.986788 2.322312 43 1 0 3.092685 -1.145348 3.229624 44 1 0 -3.111397 4.364571 -1.055478 45 1 0 5.134137 -1.028006 2.246480 46 1 0 3.114009 -0.062556 -1.418701 47 1 0 7.287998 -0.391153 1.238473 48 1 0 5.287313 0.568480 -2.446199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533258 4.239683 6.295226 0.000000 5 N 4.974392 3.361757 6.046363 2.987779 0.000000 6 N 2.561299 5.339703 8.681909 3.078772 4.873391 7 N 5.886106 4.486435 6.302738 2.864859 1.348984 8 N 7.043133 4.501914 5.882061 4.817975 2.186549 9 N 9.345893 12.843925 15.736218 9.503467 11.244901 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953737 4.144645 6.366076 2.813237 5.007729 15 C 1.744948 4.161222 7.819484 2.982470 4.307450 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258024 9.941584 4.324639 5.692313 19 C 6.533481 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818006 3.383973 5.776533 4.225488 1.341662 22 C 1.715563 6.008415 10.127337 5.048592 5.829421 23 C 7.477918 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638891 11.095956 5.128577 6.695280 25 C 7.008511 4.995665 6.174795 4.080491 2.086557 26 C 4.699586 8.729603 12.400802 6.498531 7.838469 27 C 4.972454 8.053835 11.023855 4.849859 6.784576 28 C 6.074763 10.004246 13.502426 7.427763 8.882032 29 C 6.290038 9.418492 12.244374 6.031750 7.964208 30 C 6.756563 10.312408 13.430523 7.226264 8.936930 31 C 8.190394 11.711231 14.695763 8.465036 10.198309 32 H 2.790084 2.390676 6.065826 3.303992 4.042678 33 H 3.267964 3.868240 7.411024 2.535628 2.078918 34 H 3.213931 2.281995 6.430298 3.349802 2.061125 35 H 4.399210 4.973704 6.907277 2.506104 5.190310 36 H 4.819707 3.961416 5.432210 3.116261 5.134221 37 H 3.893098 4.681881 7.064351 3.834961 5.915762 38 H 5.159791 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950559 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965055 5.834128 4.872586 2.128720 43 H 2.451872 6.814871 11.087162 6.080679 6.626963 44 H 7.964916 5.994910 6.593046 4.683887 3.127289 45 H 4.425597 8.703532 12.638375 6.989381 8.069730 46 H 4.903155 7.429047 10.097019 3.920027 6.111398 47 H 6.776310 10.866639 14.499143 8.468263 9.795837 48 H 7.116034 9.895893 12.363538 6.198633 8.278680 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614295 10.952250 13.042328 0.000000 10 C 3.211715 2.970011 4.411937 10.371307 0.000000 11 C 2.487817 4.469243 5.834307 10.045475 1.555651 12 C 3.587142 2.427380 3.601532 10.452306 1.547717 13 C 4.647119 3.294491 4.151129 11.795449 1.531810 14 C 2.991769 5.402367 6.896305 10.060856 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081597 4.241379 12.908637 2.561756 17 C 5.450166 3.621608 4.528093 12.159086 2.551089 18 C 1.380554 6.096128 7.849068 6.862728 4.403864 19 C 6.839341 4.972243 4.701317 14.199108 3.854723 20 C 6.787394 4.590338 4.962804 13.509886 3.842218 21 C 6.098034 2.198853 1.322498 12.509035 3.526193 22 C 2.315602 6.491680 7.944686 7.762487 4.759479 23 C 7.360848 5.159134 5.023233 14.444960 4.320940 24 C 2.460230 6.870971 8.786233 5.387843 5.524912 25 C 6.530400 1.322040 1.355434 12.104189 4.072653 26 C 3.739473 8.069619 9.897497 4.831486 6.813942 27 C 2.841036 6.692306 8.789036 4.832756 5.585350 28 C 4.877478 8.960699 10.877322 3.508941 7.919119 29 C 4.225323 7.738680 9.875968 3.509230 6.886092 30 C 5.070406 8.811903 10.866707 2.596025 7.949334 31 C 6.474458 9.970811 12.051321 1.157967 9.279333 32 H 3.328552 4.934365 5.913738 10.940661 2.140959 33 H 3.029937 2.720541 4.205144 9.479832 2.159224 34 H 3.991361 3.302339 3.914612 11.058635 2.200556 35 H 2.749352 5.335502 7.093306 9.268009 2.809225 36 H 4.031432 5.490582 6.787796 11.021983 2.768254 37 H 3.215777 6.408760 7.849079 10.085416 3.494241 38 H 3.796413 2.055597 4.153758 9.735465 1.936663 39 H 5.212441 3.579645 4.910897 11.445198 2.724058 40 H 7.582254 5.775345 5.182108 15.049425 4.715371 41 H 7.523890 5.205749 5.608538 13.909842 4.717778 42 H 6.396951 3.226252 2.154750 13.064647 3.916320 43 H 3.358377 7.322022 8.671744 7.725775 5.769955 44 H 7.264289 2.101882 2.150719 12.353707 4.910880 45 H 4.092171 8.462250 10.132075 5.635999 7.099727 46 H 2.467987 5.925942 8.084987 5.652460 4.800939 47 H 5.842491 9.918327 11.772725 3.488053 8.900773 48 H 4.860680 7.885874 10.086333 3.488010 7.220015 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420331 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858495 5.828234 20 C 4.721720 4.817097 2.436700 4.643153 6.143974 21 C 4.797850 2.528162 3.431142 6.003460 5.391951 22 C 3.914168 4.502746 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164614 6.511823 24 C 4.939292 5.566513 7.018206 5.311182 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179347 26 C 6.158895 6.712923 8.315881 6.568161 4.720257 27 C 5.223220 5.816139 7.022153 5.362470 4.126419 28 C 7.353571 7.851411 9.420741 7.641895 5.971161 29 C 6.586490 7.097410 8.296149 6.629230 5.512086 30 C 7.536130 8.018095 9.411337 7.667381 6.300801 31 C 8.920026 9.355762 10.719825 8.979315 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169750 3.512956 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573580 4.907362 40 H 5.160208 5.044359 3.426038 5.651283 6.478720 41 H 5.602447 5.736748 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751500 6.230566 5.525946 43 H 4.949067 5.360522 7.157286 5.826014 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334235 6.884699 8.582894 6.862498 4.839434 46 H 4.577707 5.205692 6.170110 4.620101 3.725574 47 H 8.291234 8.760333 10.408977 8.610940 6.866597 48 H 7.057950 7.533786 8.547114 6.969644 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400272 4.187300 6.864880 4.128038 4.807173 22 C 6.649519 7.246363 1.368322 8.004910 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745529 1.475054 9.256219 9.116744 25 C 4.532541 4.156452 7.381298 5.129665 4.788939 26 C 9.123753 9.106413 2.508176 10.485428 10.473445 27 C 8.096048 7.515085 2.483990 9.392807 8.887789 28 C 10.319319 10.100443 3.778965 11.672533 11.478997 29 C 9.419339 8.686441 3.763419 10.697819 10.046575 30 C 10.451214 9.912550 4.266727 11.768533 11.285605 31 C 11.805146 11.138219 5.704769 13.107080 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471167 3.654331 5.449174 5.722862 34 H 2.942333 4.211022 4.673935 4.230574 5.211020 35 H 4.556155 3.776738 4.068852 5.573186 4.937090 36 H 3.387587 2.956006 5.334730 4.162747 3.802222 37 H 4.577957 4.587848 4.291158 5.535414 5.539270 38 H 3.963753 2.855140 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333098 4.694749 7.089112 3.995681 5.206058 43 H 7.564737 8.281327 2.213398 8.911510 9.543468 44 H 5.406875 4.676012 8.122761 5.876327 5.191860 45 H 9.247603 9.498321 2.735502 10.612417 10.840038 46 H 7.326590 6.549367 2.672384 8.578587 7.911238 47 H 11.255771 11.134126 4.655525 12.617839 12.511307 48 H 9.758338 8.770120 4.633547 10.981282 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757417 8.824176 0.000000 24 C 7.927899 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218973 8.157926 0.000000 26 C 9.012332 3.023577 11.071411 1.401236 9.323902 27 C 8.091386 3.766468 9.712860 1.400757 7.972930 28 C 10.087381 4.405307 12.173983 2.421843 10.196542 29 C 9.271275 4.947954 10.947647 2.421763 8.973136 30 C 10.203597 5.203667 12.117464 2.791818 10.036466 31 C 11.465336 6.617549 13.394552 4.229876 11.154596 32 H 4.770390 4.231081 4.836001 5.697104 5.925029 33 H 3.246457 3.814677 6.102480 4.684914 3.888325 34 H 2.643254 4.438599 5.189350 5.964112 4.134463 35 H 6.320714 4.867875 5.699441 4.860000 6.509968 36 H 5.985841 5.798787 4.305960 6.373696 6.460860 37 H 6.875733 4.679307 5.931984 5.331534 7.535596 38 H 3.771416 5.620926 5.059966 5.619233 3.252219 39 H 4.683133 7.216718 3.372613 7.354124 4.242469 40 H 4.579179 8.521097 2.162894 9.984525 5.827209 41 H 5.644784 9.388118 2.141289 9.781823 5.304565 42 H 1.081180 6.856186 4.882318 8.266430 3.151920 43 H 7.552454 1.079887 9.794430 2.941807 8.485304 44 H 3.135258 8.549823 5.752520 8.770828 1.080467 45 H 9.158511 2.728225 11.316549 2.161789 9.692106 46 H 7.445125 4.029847 8.801549 2.146367 7.210299 47 H 10.962566 5.069660 13.168884 3.406335 11.133974 48 H 9.599550 5.890135 11.099450 3.406530 9.075999 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151106 8.075788 7.530083 8.391201 33 H 5.786682 4.960752 6.884720 6.204629 7.063434 34 H 6.995798 6.429995 8.227358 7.750912 8.559107 35 H 6.180106 4.658280 7.120045 5.841371 6.973956 36 H 7.649649 6.346163 8.706530 7.581237 8.675792 37 H 6.462087 5.534646 7.555427 6.775212 7.690922 38 H 6.958602 5.260826 7.820164 6.350011 7.554614 39 H 8.744962 6.944586 9.631061 8.024004 9.310146 40 H 11.155499 10.227886 12.390987 11.559728 12.575297 41 H 11.162998 9.422674 12.094959 10.502518 11.794150 42 H 9.281068 8.591582 10.435901 9.826292 10.682635 43 H 2.917277 4.303911 4.247982 5.302289 5.277675 44 H 9.943437 8.441806 10.715177 9.332892 10.435083 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388730 3.331485 0.000000 34 H 9.937593 2.564116 1.782712 0.000000 35 H 8.222547 3.061683 4.264271 4.697652 0.000000 36 H 9.960121 2.503629 4.746091 4.523805 1.777639 37 H 9.003528 2.488679 4.907941 4.832003 1.774801 38 H 8.734651 4.038609 2.564730 3.506022 3.447965 39 H 10.467101 4.296946 4.513387 4.671071 3.444025 40 H 13.940335 4.520144 6.127557 4.696905 6.459971 41 H 12.944506 5.781690 6.577699 6.218657 5.487898 42 H 11.991162 4.678801 3.637620 2.535338 6.706580 43 H 6.619905 5.167466 4.629950 5.200452 5.930457 44 H 11.464964 6.865114 4.777784 5.186223 7.124153 45 H 4.587562 6.826809 5.993574 7.001211 6.635695 46 H 4.601497 5.589837 4.455412 5.929139 3.817630 47 H 2.673790 8.951769 7.780619 9.068265 8.134864 48 H 2.673132 8.066138 6.689268 8.290373 6.069898 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960510 4.799587 0.000000 39 H 3.088051 4.628128 2.393978 0.000000 40 H 4.983739 6.205696 5.989704 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207352 6.992182 4.582392 5.347782 4.209567 43 H 6.843345 5.656726 6.599107 8.271673 9.361423 44 H 7.147118 8.296638 3.769569 4.603991 6.602425 45 H 7.950010 6.661740 7.479972 9.249004 11.194645 46 H 5.529052 4.944599 4.338245 5.922150 9.465316 47 H 9.687206 8.461149 8.854970 10.690887 13.299184 48 H 7.836171 7.198839 6.441496 8.002403 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508097 4.168238 9.338732 0.000000 45 H 11.601068 9.305345 2.268891 10.390940 0.000000 46 H 8.400472 8.012729 4.772821 7.647683 4.294946 47 H 13.148236 11.264301 4.704694 11.663041 2.461865 48 H 10.447014 10.245258 6.322069 9.321090 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869253922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000615 -0.000003154 -0.000001954 2 9 0.000000369 -0.000002410 -0.000000380 3 9 -0.000000268 0.000001245 0.000000206 4 8 -0.000000283 0.000001457 0.000000644 5 7 -0.000000086 -0.000000981 0.000002869 6 7 0.000000065 -0.000000243 -0.000001451 7 7 -0.000000384 0.000000098 0.000004082 8 7 -0.000000313 -0.000001113 0.000005163 9 7 -0.000000450 0.000002723 -0.000000565 10 6 -0.000000077 0.000000009 0.000000215 11 6 0.000000171 -0.000000440 -0.000001600 12 6 0.000000091 -0.000001306 0.000001412 13 6 -0.000000163 0.000000304 0.000000164 14 6 0.000000012 0.000001021 -0.000002788 15 6 0.000000272 -0.000001069 -0.000001660 16 6 0.000000286 -0.000000852 -0.000000145 17 6 -0.000000245 0.000001931 0.000000613 18 6 0.000000310 -0.000001116 -0.000001539 19 6 0.000000120 -0.000000627 -0.000000014 20 6 -0.000000350 0.000002262 0.000000436 21 6 0.000000363 -0.000002258 0.000003741 22 6 0.000000543 -0.000002750 -0.000001765 23 6 -0.000000175 0.000000968 0.000000241 24 6 0.000000170 -0.000000300 -0.000001344 25 6 -0.000000127 0.000000082 0.000004911 26 6 0.000000235 -0.000001178 -0.000001712 27 6 -0.000000184 0.000001361 -0.000000763 28 6 0.000000131 -0.000000463 -0.000001354 29 6 -0.000000451 0.000002179 -0.000000685 30 6 -0.000000263 0.000001241 -0.000000890 31 6 0.000000042 0.000002202 -0.000000899 32 1 0.000000373 -0.000001425 -0.000002025 33 1 0.000000087 -0.000001443 0.000001583 34 1 0.000000367 -0.000002581 0.000000908 35 1 -0.000000169 0.000002000 -0.000002400 36 1 -0.000000045 0.000001483 -0.000002789 37 1 0.000000152 0.000000659 -0.000004050 38 1 -0.000000332 0.000001511 0.000001801 39 1 -0.000000515 0.000002903 0.000000668 40 1 0.000000256 -0.000001619 -0.000000263 41 1 -0.000000599 0.000003472 0.000000685 42 1 0.000000262 -0.000003116 0.000003239 43 1 0.000000705 -0.000003734 -0.000001882 44 1 -0.000000572 0.000001086 0.000006025 45 1 0.000000517 -0.000002421 -0.000002156 46 1 -0.000000267 0.000002001 -0.000000546 47 1 0.000000302 -0.000001027 -0.000001778 48 1 -0.000000498 0.000003429 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006025 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000080 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= -6.37D-12 DEPred=-1.13D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.50815205D-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: 0.46162 0.53838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.122361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554377 2.612624 2 9 0 -3.554114 -0.918780 1.742595 3 9 0 -6.940532 -0.985288 -1.485682 4 8 0 -0.784110 0.303335 -1.225305 5 7 0 -2.199490 2.004267 0.782270 6 7 0 1.568155 -1.038733 0.239118 7 7 0 -1.991299 2.741577 -0.328040 8 7 0 -3.824390 3.467270 0.764440 9 7 0 8.693708 0.786741 -1.728526 10 6 0 -1.506141 -0.181075 -0.119010 11 6 0 -0.868126 -1.540050 0.288636 12 6 0 -1.384177 0.833182 1.043675 13 6 0 -2.976522 -0.397994 -0.489640 14 6 0 -0.782414 -2.491854 -0.907151 15 6 0 0.497507 -1.352339 0.898681 16 6 0 -3.934371 -0.761382 0.455040 17 6 0 -3.421646 -0.240887 -1.802849 18 6 0 2.667404 -0.934160 1.067758 19 6 0 -5.270290 -0.964705 0.156667 20 6 0 -4.753928 -0.436082 -2.156040 21 6 0 -3.301403 2.439504 1.411883 22 6 0 2.413738 -1.176005 2.390433 23 6 0 -5.653370 -0.794681 -1.165194 24 6 0 3.972004 -0.574264 0.481006 25 6 0 -2.989417 3.607827 -0.293986 26 6 0 5.156443 -0.667249 1.223920 27 6 0 4.031454 -0.129862 -0.846055 28 6 0 6.373272 -0.316063 0.661468 29 6 0 5.243965 0.222321 -1.419652 30 6 0 6.418309 0.131011 -0.664606 31 6 0 7.678727 0.494245 -1.254030 32 1 0 -1.521187 -1.971803 1.054350 33 1 0 -0.339224 1.142138 1.125844 34 1 0 -1.713640 0.407236 1.991270 35 1 0 -0.121851 -2.072989 -1.666959 36 1 0 -1.771665 -2.649981 -1.342625 37 1 0 -0.383956 -3.456932 -0.587181 38 1 0 -1.023636 1.239250 -1.343972 39 1 0 -2.696351 0.033164 -2.559910 40 1 0 -5.980226 -1.242374 0.925463 41 1 0 -5.096615 -0.315119 -3.176453 42 1 0 -3.668986 1.986784 2.322310 43 1 0 3.092688 -1.145334 3.229625 44 1 0 -3.111402 4.364574 -1.055474 45 1 0 5.134140 -1.028013 2.246476 46 1 0 3.114010 -0.062548 -1.418700 47 1 0 7.288003 -0.391169 1.238466 48 1 0 5.287314 0.568479 -2.446201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533253 4.239684 6.295226 0.000000 5 N 4.974390 3.361760 6.046364 2.987779 0.000000 6 N 2.561299 5.339706 8.681909 3.078771 4.873398 7 N 5.886102 4.486439 6.302742 2.864859 1.348984 8 N 7.043132 4.501919 5.882063 4.817974 2.186549 9 N 9.345893 12.843933 15.736216 9.503470 11.244919 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569192 2.875149 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953739 4.144640 6.366071 2.813238 5.007729 15 C 1.744948 4.161225 7.819484 2.982468 4.307452 16 C 5.222686 1.351728 3.585183 3.725765 3.281113 17 C 6.218362 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258029 9.941585 4.324637 5.692320 19 C 6.533484 2.337207 2.342529 4.862466 4.316941 20 C 7.371678 4.107542 2.352072 4.143966 4.595010 21 C 5.818006 3.383977 5.776533 4.225487 1.341662 22 C 1.715563 6.008420 10.127339 5.048588 5.829424 23 C 7.477920 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638897 11.095956 5.128577 6.695291 25 C 7.008507 4.995670 6.174800 4.080491 2.086557 26 C 4.699586 8.729610 12.400802 6.498532 7.838482 27 C 4.972454 8.053840 11.023853 4.849860 6.784586 28 C 6.074763 10.004254 13.502425 7.427765 8.882048 29 C 6.290038 9.418498 12.244372 6.031751 7.964221 30 C 6.756563 10.312415 13.430522 7.226266 8.936945 31 C 8.190395 11.711238 14.695761 8.465039 10.198326 32 H 2.790085 2.390675 6.065828 3.303992 4.042678 33 H 3.267959 3.868240 7.411024 2.535629 2.078918 34 H 3.213933 2.281995 6.430297 3.349803 2.061125 35 H 4.399212 4.973699 6.907269 2.506105 5.190310 36 H 4.819708 3.961409 5.432205 3.116265 5.134222 37 H 3.893100 4.681877 7.064348 3.834962 5.915762 38 H 5.159786 4.537324 6.322840 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911813 40 H 6.950563 2.580395 2.608046 5.832207 4.985493 41 H 8.324263 5.190448 2.589954 4.773590 5.426267 42 H 5.674316 2.965058 5.834126 4.872585 2.128720 43 H 2.451872 6.814877 11.087165 6.080675 6.626966 44 H 7.964912 5.994915 6.593052 4.683886 3.127289 45 H 4.425597 8.703539 12.638376 6.989381 8.069743 46 H 4.903155 7.429051 10.097017 3.920027 6.111405 47 H 6.776311 10.866647 14.499143 8.468265 9.795853 48 H 7.116034 9.895898 12.363535 6.198636 8.278692 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614295 10.952265 13.042350 0.000000 10 C 3.211717 2.970011 4.411937 10.371312 0.000000 11 C 2.487817 4.469244 5.834307 10.045475 1.555652 12 C 3.587150 2.427380 3.601532 10.452321 1.547717 13 C 4.647120 3.294494 4.151129 11.795453 1.531810 14 C 2.991766 5.402368 6.896304 10.060851 2.546498 15 C 1.296017 4.945619 6.474986 8.868799 2.534198 16 C 5.513741 4.081601 4.241382 12.908641 2.561756 17 C 5.450166 3.621608 4.528091 12.159085 2.551089 18 C 1.380554 6.096131 7.849075 6.862728 4.403866 19 C 6.839342 4.972247 4.701321 14.199110 3.854723 20 C 6.787393 4.590340 4.962802 13.509884 3.842218 21 C 6.098041 2.198852 1.322498 12.509056 3.526192 22 C 2.315602 6.491679 7.944690 7.762487 4.759479 23 C 7.360847 5.159138 5.023234 14.444960 4.320940 24 C 2.460230 6.870979 8.786245 5.387843 5.524915 25 C 6.530405 1.322039 1.355434 12.104208 4.072653 26 C 3.739472 8.069628 9.897512 4.831486 6.813946 27 C 2.841037 6.692313 8.789046 4.832756 5.585353 28 C 4.877478 8.960711 10.877340 3.508941 7.919124 29 C 4.225323 7.738690 9.875982 3.509230 6.886097 30 C 5.070406 8.811915 10.866724 2.596025 7.949338 31 C 6.474458 9.970826 12.051340 1.157967 9.279338 32 H 3.328552 4.934365 5.913739 10.940660 2.140959 33 H 3.029946 2.720540 4.205144 9.479851 2.159224 34 H 3.991371 3.302339 3.914612 11.058652 2.200556 35 H 2.749351 5.335503 7.093305 9.268005 2.809225 36 H 4.031430 5.490585 6.787795 11.021979 2.768255 37 H 3.215772 6.408761 7.849079 10.085406 3.494241 38 H 3.796414 2.055597 4.153757 9.735472 1.936663 39 H 5.212440 3.579643 4.910892 11.445196 2.724058 40 H 7.582255 5.775350 5.182114 15.049429 4.715371 41 H 7.523888 5.205750 5.608535 13.909838 4.717778 42 H 6.396960 3.226252 2.154750 13.064669 3.916319 43 H 3.358377 7.322020 8.671748 7.725775 5.769955 44 H 7.264293 2.101882 2.150719 12.353724 4.910881 45 H 4.092170 8.462259 10.132091 5.636000 7.099730 46 H 2.467988 5.925947 8.084993 5.652460 4.800941 47 H 5.842491 9.918341 11.772745 3.488053 8.900778 48 H 4.860681 7.885885 10.086345 3.488010 7.220019 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845118 4.493060 17 C 3.547196 3.661639 1.395470 3.582552 4.888083 18 C 3.670709 4.420338 5.879360 4.269417 2.216284 19 C 4.441563 4.372762 2.449539 4.858490 5.828235 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797850 2.528162 3.431141 6.003459 5.391953 22 C 3.914168 4.502749 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164610 6.511823 24 C 4.939292 5.566523 7.018208 5.311179 3.584967 25 C 5.598211 3.473441 4.010618 6.515593 6.179348 26 C 6.158894 6.712935 8.315883 6.568156 4.720256 27 C 5.223220 5.816149 7.022154 5.362467 4.126419 28 C 7.353570 7.851425 9.420744 7.641890 5.971161 29 C 6.586490 7.097422 8.296151 6.629227 5.512086 30 C 7.536129 8.018108 9.411340 7.667376 6.300801 31 C 8.920026 9.355777 10.719828 8.979310 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859158 1.092764 3.455017 4.187527 2.640859 34 H 2.721357 1.089914 2.897963 4.203898 3.029690 35 H 2.159931 4.169752 3.512952 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010986 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764325 3.749627 39 H 3.732509 3.917608 2.133169 3.573581 4.907361 40 H 5.160206 5.044360 3.426037 5.651277 6.478721 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751498 6.230564 5.525950 43 H 4.949067 5.360525 7.157287 5.826015 3.494441 44 H 6.457825 4.456508 4.797959 7.242706 7.037474 45 H 6.334234 6.884711 8.582896 6.862493 4.839433 46 H 4.577708 5.205700 6.170110 4.620100 3.725574 47 H 8.291233 8.760348 10.408980 8.610933 6.866596 48 H 7.057951 7.533797 8.547116 6.969642 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400274 4.187297 6.864888 4.128040 4.807171 22 C 6.649523 7.246363 1.368322 8.004913 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908632 7.745528 1.475054 9.256221 9.116743 25 C 4.532545 4.156452 7.381302 5.129670 4.788940 26 C 9.123757 9.106412 2.508175 10.485431 10.473444 27 C 8.096050 7.515084 2.483990 9.392808 8.887787 28 C 10.319323 10.100443 3.778965 11.672536 11.478996 29 C 9.419342 8.686439 3.763419 10.697820 10.046573 30 C 10.451218 9.912549 4.266727 11.768535 11.285603 31 C 11.805150 11.138218 5.704769 13.107083 12.500001 32 H 2.765456 3.843358 4.315227 3.984451 4.807874 33 H 4.122918 4.471167 3.654339 5.449174 5.722862 34 H 2.942333 4.211021 4.673945 4.230573 5.211019 35 H 4.556150 3.776734 4.068851 5.573179 4.937084 36 H 3.387580 2.956007 5.334729 4.162740 3.802221 37 H 4.577954 4.587849 4.291154 5.535410 5.539269 38 H 3.963754 2.855140 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333098 4.694745 7.089123 3.995681 5.206054 43 H 7.564741 8.281327 2.213398 8.911514 9.543469 44 H 5.406880 4.676012 8.122764 5.876333 5.191862 45 H 9.247607 9.498321 2.735502 10.612421 10.840038 46 H 7.326592 6.549365 2.672384 8.578587 7.911236 47 H 11.255776 11.134126 4.655525 12.617842 12.511306 48 H 9.758340 8.770118 4.633547 10.981283 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757417 8.824178 0.000000 24 C 7.927912 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218977 8.157934 0.000000 26 C 9.012348 3.023577 11.071412 1.401236 9.323913 27 C 8.091398 3.766467 9.712859 1.400757 7.972938 28 C 10.087399 4.405307 12.173984 2.421843 10.196557 29 C 9.271289 4.947954 10.947646 2.421763 8.973147 30 C 10.203615 5.203666 12.117463 2.791818 10.036480 31 C 11.465356 6.617549 13.394552 4.229877 11.154613 32 H 4.770390 4.231081 4.836003 5.697104 5.925030 33 H 3.246457 3.814678 6.102481 4.684926 3.888325 34 H 2.643254 4.438607 5.189349 5.964125 4.134463 35 H 6.320713 4.867876 5.699434 4.859998 6.509967 36 H 5.985839 5.798787 4.305955 6.373694 6.460861 37 H 6.875733 4.679306 5.931981 5.331527 7.535596 38 H 3.771415 5.620923 5.059967 5.619235 3.252218 39 H 4.683129 7.216716 3.372613 7.354121 4.242466 40 H 4.579183 8.521102 2.162894 9.984528 5.827216 41 H 5.644781 9.388117 2.141289 9.781821 5.304565 42 H 1.081180 6.856195 4.882316 8.266444 3.151920 43 H 7.552460 1.079887 9.794433 2.941806 8.485304 44 H 3.135258 8.549822 5.752525 8.770834 1.080467 45 H 9.158527 2.728225 11.316550 2.161789 9.692118 46 H 7.445132 4.029846 8.801547 2.146367 7.210303 47 H 10.962587 5.069660 13.168885 3.406335 11.133990 48 H 9.599563 5.890135 11.099448 3.406530 9.076010 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151106 8.075786 7.530083 8.391200 33 H 5.786696 4.960765 6.884736 6.204644 7.063451 34 H 6.995812 6.430007 8.227374 7.750926 8.559122 35 H 6.180103 4.658279 7.120041 5.841369 6.973952 36 H 7.649645 6.346162 8.706525 7.581235 8.675788 37 H 6.462077 5.534641 7.555416 6.775205 7.690912 38 H 6.958605 5.260829 7.820169 6.350015 7.554620 39 H 8.744960 6.944583 9.631059 8.024001 9.310144 40 H 11.155503 10.227888 12.390991 11.559730 12.575300 41 H 11.162996 9.422670 12.094956 10.502513 11.794146 42 H 9.281086 8.591595 10.435922 9.826307 10.682654 43 H 2.917278 4.303910 4.247983 5.302288 5.277675 44 H 9.943447 8.441813 10.715190 9.332901 10.435096 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388748 3.331482 0.000000 34 H 9.937610 2.564115 1.782712 0.000000 35 H 8.222543 3.061683 4.264274 4.697653 0.000000 36 H 9.960116 2.503628 4.746092 4.523804 1.777639 37 H 9.003518 2.488680 4.907942 4.832004 1.774800 38 H 8.734658 4.038609 2.564730 3.506022 3.447965 39 H 10.467099 4.296949 4.513386 4.671070 3.444023 40 H 13.940338 4.520144 6.127557 4.696905 6.459964 41 H 12.944502 5.781693 6.577699 6.218656 5.487892 42 H 11.991183 4.678800 3.637620 2.535338 6.706578 43 H 6.619905 5.167467 4.629950 5.200460 5.930458 44 H 11.464980 6.865115 4.777783 5.186223 7.124152 45 H 4.587563 6.826807 5.993587 7.001226 6.635691 46 H 4.601497 5.589838 4.455423 5.929148 3.817630 47 H 2.673791 8.951767 7.780636 9.068282 8.134860 48 H 2.673132 8.066138 6.689284 8.290386 6.069896 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960514 4.799588 0.000000 39 H 3.088056 4.628131 2.393977 0.000000 40 H 4.983730 6.205691 5.989706 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207348 6.992181 4.582391 5.347777 4.209569 43 H 6.843345 5.656726 6.599103 8.271671 9.361428 44 H 7.147120 8.296638 3.769569 4.603989 6.602433 45 H 7.950005 6.661730 7.479974 9.249002 11.194649 46 H 5.529052 4.944596 4.338246 5.922147 9.465317 47 H 9.687200 8.461137 8.854976 10.690886 13.299189 48 H 7.836170 7.198833 6.441501 8.002400 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.430329 7.506905 0.000000 44 H 5.508098 4.168238 9.338731 0.000000 45 H 11.601066 9.305364 2.268893 10.390950 0.000000 46 H 8.400467 8.012737 4.772819 7.647686 4.294946 47 H 13.148234 11.264324 4.704695 11.663056 2.461865 48 H 10.447009 10.245272 6.322068 9.321100 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865322451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3337. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3072 1976. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3337. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2354 2248. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003153 -0.000001894 2 9 0.000000419 -0.000002428 -0.000000297 3 9 -0.000000172 0.000001282 0.000000247 4 8 -0.000000255 0.000001377 0.000000628 5 7 0.000000015 -0.000001273 0.000003041 6 7 0.000000136 -0.000000176 -0.000001459 7 7 -0.000000228 0.000000294 0.000003664 8 7 0.000000042 -0.000001317 0.000005059 9 7 -0.000000362 0.000002786 -0.000000593 10 6 0.000000050 0.000000021 0.000000142 11 6 0.000000168 -0.000000447 -0.000001607 12 6 0.000000178 -0.000001480 0.000001372 13 6 0.000000004 0.000000382 0.000000244 14 6 0.000000015 0.000001040 -0.000002789 15 6 0.000000282 -0.000001087 -0.000001670 16 6 0.000000054 -0.000000892 -0.000000024 17 6 -0.000000404 0.000001913 0.000000352 18 6 0.000000260 -0.000001123 -0.000001533 19 6 0.000000063 -0.000000603 -0.000000114 20 6 -0.000000384 0.000002244 0.000000519 21 6 -0.000000114 -0.000001795 0.000003732 22 6 0.000000540 -0.000002779 -0.000001810 23 6 -0.000000160 0.000000969 0.000000223 24 6 0.000000117 -0.000000315 -0.000001354 25 6 -0.000000481 0.000000121 0.000005212 26 6 0.000000285 -0.000001130 -0.000001689 27 6 -0.000000138 0.000001314 -0.000000817 28 6 0.000000180 -0.000000306 -0.000001591 29 6 -0.000000207 0.000002121 -0.000000580 30 6 -0.000000086 0.000001303 -0.000000970 31 6 -0.000000454 0.000002025 -0.000000676 32 1 0.000000329 -0.000001433 -0.000002001 33 1 0.000000156 -0.000001411 0.000001576 34 1 0.000000325 -0.000002599 0.000000956 35 1 -0.000000163 0.000002010 -0.000002400 36 1 -0.000000068 0.000001484 -0.000002795 37 1 0.000000148 0.000000671 -0.000004039 38 1 -0.000000370 0.000001567 0.000001839 39 1 -0.000000479 0.000002898 0.000000664 40 1 0.000000279 -0.000001600 -0.000000270 41 1 -0.000000576 0.000003472 0.000000712 42 1 0.000000312 -0.000003163 0.000003243 43 1 0.000000692 -0.000003737 -0.000001879 44 1 -0.000000515 0.000000991 0.000006059 45 1 0.000000503 -0.000002385 -0.000002128 46 1 -0.000000280 0.000001956 -0.000000558 47 1 0.000000246 -0.000000986 -0.000001765 48 1 -0.000000522 0.000003378 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001654 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 0.000000032 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= 3.41D-11 DEPred=-6.12D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.41722668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 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0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000014 0.000004 NO Predicted change in Energy=-3.364366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554391 2.612621 2 9 0 -3.554110 -0.918768 1.742599 3 9 0 -6.940538 -0.985280 -1.485667 4 8 0 -0.784112 0.303323 -1.225315 5 7 0 -2.199479 2.004265 0.782260 6 7 0 1.568152 -1.038738 0.239117 7 7 0 -1.991294 2.741570 -0.328055 8 7 0 -3.824371 3.467278 0.764437 9 7 0 8.693701 0.786769 -1.728512 10 6 0 -1.506140 -0.181081 -0.119016 11 6 0 -0.868128 -1.540056 0.288632 12 6 0 -1.384169 0.833179 1.043665 13 6 0 -2.976523 -0.397997 -0.489641 14 6 0 -0.782418 -2.491863 -0.907152 15 6 0 0.497504 -1.352347 0.898678 16 6 0 -3.934371 -0.761375 0.455044 17 6 0 -3.421651 -0.240896 -1.802850 18 6 0 2.667401 -0.934166 1.067758 19 6 0 -5.270291 -0.964694 0.156677 20 6 0 -4.753934 -0.436088 -2.156035 21 6 0 -3.301385 2.439512 1.411880 22 6 0 2.413735 -1.176016 2.390432 23 6 0 -5.653374 -0.794676 -1.165183 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989407 3.607826 -0.293996 26 6 0 5.156441 -0.667260 1.223919 27 6 0 4.031449 -0.129846 -0.846048 28 6 0 6.373269 -0.316067 0.661470 29 6 0 5.243959 0.222344 -1.419642 30 6 0 6.418304 0.131024 -0.664599 31 6 0 7.678721 0.494265 -1.254019 32 1 0 -1.521191 -1.971806 1.054348 33 1 0 -0.339214 1.142133 1.125829 34 1 0 -1.713628 0.407238 1.991263 35 1 0 -0.121852 -2.073002 -1.666960 36 1 0 -1.771669 -2.649987 -1.342627 37 1 0 -0.383964 -3.456941 -0.587180 38 1 0 -1.023636 1.239238 -1.343985 39 1 0 -2.696356 0.033147 -2.559914 40 1 0 -5.980226 -1.242355 0.925477 41 1 0 -5.096624 -0.315129 -3.176448 42 1 0 -3.668963 1.986798 2.322312 43 1 0 3.092684 -1.145347 3.229624 44 1 0 -3.111394 4.364570 -1.055487 45 1 0 5.134139 -1.028038 2.246470 46 1 0 3.114004 -0.062524 -1.418690 47 1 0 7.288001 -0.391181 1.238465 48 1 0 5.287307 0.568516 -2.446186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533259 4.239684 6.295226 0.000000 5 N 4.974393 3.361755 6.046363 2.987780 0.000000 6 N 2.561299 5.339703 8.681909 3.078772 4.873389 7 N 5.886109 4.486433 6.302737 2.864858 1.348984 8 N 7.043134 4.501916 5.882069 4.817977 2.186549 9 N 9.345892 12.843923 15.736218 9.503466 11.244895 10 C 3.802846 2.864259 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569196 2.875147 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827082 14 C 3.953737 4.144646 6.366076 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258023 9.941584 4.324639 5.692312 19 C 6.533481 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818006 3.383975 5.776540 4.225490 1.341662 22 C 1.715563 6.008414 10.127337 5.048593 5.829421 23 C 7.477917 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638890 11.095956 5.128577 6.695277 25 C 7.008512 4.995664 6.174798 4.080493 2.086557 26 C 4.699586 8.729604 12.400802 6.498534 7.838474 27 C 4.972453 8.053831 11.023855 4.849855 6.784562 28 C 6.074763 10.004246 13.502426 7.427766 8.882035 29 C 6.290037 9.418489 12.244374 6.031746 7.964194 30 C 6.756563 10.312406 13.430523 7.226263 8.936925 31 C 8.190394 11.711229 14.695763 8.465035 10.198303 32 H 2.790084 2.390678 6.065825 3.303992 4.042679 33 H 3.267967 3.868239 7.411024 2.535629 2.078918 34 H 3.213932 2.281994 6.430298 3.349802 2.061125 35 H 4.399210 4.973705 6.907278 2.506104 5.190310 36 H 4.819706 3.961419 5.432211 3.116260 5.134222 37 H 3.893096 4.681882 7.064351 3.834961 5.915762 38 H 5.159794 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911818 40 H 6.950558 2.580395 2.608046 5.832207 4.985489 41 H 8.324261 5.190448 2.589954 4.773590 5.426269 42 H 5.674313 2.965058 5.834137 4.872588 2.128720 43 H 2.451872 6.814870 11.087161 6.080681 6.626963 44 H 7.964918 5.994909 6.593048 4.683888 3.127289 45 H 4.425598 8.703534 12.638375 6.989386 8.069742 46 H 4.903154 7.429041 10.097019 3.920019 6.111375 47 H 6.776311 10.866640 14.499144 8.468267 9.795844 48 H 7.116033 9.895888 12.363538 6.198627 8.278660 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952244 13.042318 0.000000 10 C 3.211714 2.970010 4.411940 10.371305 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587140 2.427380 3.601532 10.452301 1.547717 13 C 4.647119 3.294490 4.151133 11.795449 1.531810 14 C 2.991770 5.402367 6.896308 10.060859 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081595 4.241383 12.908636 2.561756 17 C 5.450166 3.621608 4.528101 12.159086 2.551089 18 C 1.380554 6.096128 7.849065 6.862728 4.403864 19 C 6.839341 4.972241 4.701323 14.199107 3.854723 20 C 6.787394 4.590337 4.962813 13.509887 3.842218 21 C 6.098031 2.198853 1.322498 12.509026 3.526195 22 C 2.315602 6.491682 7.944684 7.762487 4.759479 23 C 7.360847 5.159133 5.023241 14.444961 4.320940 24 C 2.460231 6.870970 8.786229 5.387843 5.524911 25 C 6.530399 1.322039 1.355434 12.104182 4.072654 26 C 3.739471 8.069626 9.897501 4.831486 6.813944 27 C 2.841038 6.692292 8.789020 4.832756 5.585345 28 C 4.877477 8.960704 10.877324 3.508941 7.919120 29 C 4.225324 7.738666 9.875951 3.509230 6.886089 30 C 5.070406 8.811899 10.866699 2.596025 7.949332 31 C 6.474458 9.970806 12.051311 1.157967 9.279332 32 H 3.328552 4.934364 5.913740 10.940661 2.140959 33 H 3.029934 2.720542 4.205143 9.479826 2.159224 34 H 3.991359 3.302339 3.914612 11.058629 2.200556 35 H 2.749354 5.335502 7.093310 9.268013 2.809225 36 H 4.031433 5.490582 6.787801 11.021986 2.768254 37 H 3.215778 6.408760 7.849082 10.085421 3.494241 38 H 3.796413 2.055597 4.153760 9.735463 1.936663 39 H 5.212441 3.579645 4.910905 11.445199 2.724058 40 H 7.582254 5.775343 5.182113 15.049424 4.715371 41 H 7.523890 5.205749 5.608548 13.909844 4.717778 42 H 6.396948 3.226252 2.154750 13.064636 3.916323 43 H 3.358377 7.322024 8.671742 7.725774 5.769955 44 H 7.264288 2.101882 2.150719 12.353700 4.910881 45 H 4.092169 8.462265 10.132087 5.636000 7.099730 46 H 2.467990 5.925918 8.084962 5.652460 4.800931 47 H 5.842490 9.918338 11.772732 3.488053 8.900775 48 H 4.860682 7.885853 10.086308 3.488010 7.220009 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493059 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420329 5.879358 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431147 6.003463 5.391950 22 C 3.914168 4.502746 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511822 24 C 4.939292 5.566510 7.018206 5.311183 3.584967 25 C 5.598212 3.473441 4.010618 6.515595 6.179348 26 C 6.158893 6.712927 8.315882 6.568157 4.720256 27 C 5.223222 5.816128 7.022151 5.362478 4.126420 28 C 7.353570 7.851413 9.420742 7.641893 5.971161 29 C 6.586491 7.097400 8.296147 6.629237 5.512086 30 C 7.536130 8.018090 9.411336 7.667383 6.300801 31 C 8.920026 9.355757 10.719824 8.979318 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721355 1.089914 2.897963 4.203897 3.029684 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732506 3.917610 2.133169 3.573578 4.907362 40 H 5.160208 5.044359 3.426037 5.651285 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751506 6.230569 5.525945 43 H 4.949067 5.360522 7.157286 5.826014 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334233 6.884708 8.582896 6.862490 4.839432 46 H 4.577710 5.205674 6.170105 4.620115 3.725575 47 H 8.291232 8.760338 10.408979 8.610935 6.866596 48 H 7.057952 7.533770 8.547111 6.969656 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400276 4.187306 6.864877 4.128043 4.807181 22 C 6.649519 7.246363 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532542 4.156456 7.381297 5.129666 4.788943 26 C 9.123754 9.106414 2.508175 10.485429 10.473445 27 C 8.096045 7.515084 2.483990 9.392805 8.887789 28 C 10.319320 10.100445 3.778965 11.672533 11.478998 29 C 9.419336 8.686440 3.763419 10.697818 10.046575 30 C 10.451213 9.912550 4.266727 11.768532 11.285606 31 C 11.805144 11.138219 5.704769 13.107080 12.500004 32 H 2.765456 3.843354 4.315227 3.984450 4.807870 33 H 4.122917 4.471168 3.654329 5.449174 5.722863 34 H 2.942332 4.211022 4.673933 4.230573 5.211020 35 H 4.556157 3.776738 4.068853 5.573187 4.937090 36 H 3.387589 2.956005 5.334730 4.162749 3.802221 37 H 4.577958 4.587848 4.291159 5.535415 5.539269 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333104 4.694757 7.089108 3.995689 5.206066 43 H 7.564736 8.281327 2.213398 8.911509 9.543468 44 H 5.406875 4.676015 8.122761 5.876327 5.191864 45 H 9.247605 9.498322 2.735502 10.612418 10.840039 46 H 7.326586 6.549365 2.672384 8.578584 7.911238 47 H 11.255772 11.134128 4.655525 12.617840 12.511308 48 H 9.758334 8.770118 4.633547 10.981280 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833169 0.000000 23 C 4.757424 8.824175 0.000000 24 C 7.927894 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218977 8.157923 0.000000 26 C 9.012335 3.023578 11.071412 1.401236 9.323908 27 C 8.091371 3.766466 9.712860 1.400757 7.972914 28 C 10.087381 4.405307 12.173984 2.421843 10.196546 29 C 9.271260 4.947953 10.947646 2.421763 8.973120 30 C 10.203590 5.203666 12.117464 2.791818 10.036460 31 C 11.465327 6.617548 13.394552 4.229876 11.154589 32 H 4.770392 4.231081 4.836000 5.697104 5.925030 33 H 3.246456 3.814677 6.102481 4.684910 3.888325 34 H 2.643254 4.438599 5.189350 5.964109 4.134463 35 H 6.320717 4.867875 5.699441 4.860001 6.509969 36 H 5.985845 5.798787 4.305961 6.373697 6.460862 37 H 6.875736 4.679306 5.931984 5.331536 7.535597 38 H 3.771417 5.620929 5.059966 5.619233 3.252221 39 H 4.683139 7.216719 3.372613 7.354124 4.242474 40 H 4.579183 8.521096 2.162894 9.984524 5.827210 41 H 5.644792 9.388118 2.141289 9.781824 5.304570 42 H 1.081180 6.856183 4.882327 8.266424 3.151920 43 H 7.552452 1.079887 9.794429 2.941806 8.485304 44 H 3.135258 8.549824 5.752523 8.770826 1.080467 45 H 9.158521 2.728227 11.316549 2.161789 9.692121 46 H 7.445101 4.029845 8.801548 2.146367 7.210273 47 H 10.962572 5.069661 13.168885 3.406335 11.133984 48 H 9.599528 5.890134 11.099449 3.406530 9.075975 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075787 7.530085 8.391201 33 H 5.786687 4.960737 6.884722 6.204615 7.063428 34 H 6.995800 6.429985 8.227359 7.750902 8.559102 35 H 6.180103 4.658289 7.120043 5.841379 6.973959 36 H 7.649646 6.346171 8.706527 7.581245 8.675795 37 H 6.462081 5.534658 7.555423 6.775224 7.690926 38 H 6.958607 5.260819 7.820168 6.350004 7.554613 39 H 8.744963 6.944585 9.631063 8.024003 9.310147 40 H 11.155499 10.227884 12.390987 11.559726 12.575296 41 H 11.162999 9.422674 12.094960 10.502519 11.794151 42 H 9.281069 8.591567 10.435900 9.826276 10.682626 43 H 2.917279 4.303908 4.247983 5.302286 5.277674 44 H 9.943445 8.441791 10.715182 9.332876 10.435078 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388724 3.331485 0.000000 34 H 9.937588 2.564116 1.782712 0.000000 35 H 8.222550 3.061683 4.264270 4.697652 0.000000 36 H 9.960123 2.503629 4.746091 4.523806 1.777639 37 H 9.003533 2.488679 4.907941 4.832003 1.774801 38 H 8.734649 4.038609 2.564731 3.506022 3.447964 39 H 10.467102 4.296945 4.513387 4.671071 3.444024 40 H 13.940334 4.520144 6.127556 4.696905 6.459973 41 H 12.944508 5.781689 6.577700 6.218657 5.487897 42 H 11.991152 4.678804 3.637618 2.535338 6.706583 43 H 6.619903 5.167466 4.629951 5.200452 5.930457 44 H 11.464958 6.865115 4.777784 5.186223 7.124155 45 H 4.587563 6.826806 5.993586 7.001219 6.635686 46 H 4.601497 5.589840 4.455389 5.929122 3.817647 47 H 2.673790 8.951767 7.780626 9.068269 8.134859 48 H 2.673132 8.066140 6.689250 8.290360 6.069910 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088049 4.628127 2.393978 0.000000 40 H 4.983741 6.205697 5.989704 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207357 6.992186 4.582394 5.347789 4.209574 43 H 6.843344 5.656725 6.599109 8.271674 9.361421 44 H 7.147120 8.296639 3.769570 4.603996 6.602425 45 H 7.950002 6.661727 7.479980 9.249005 11.194645 46 H 5.529065 4.944619 4.338229 5.922148 9.465313 47 H 9.687201 8.461141 8.854977 10.690890 13.299185 48 H 7.836182 7.198856 6.441484 8.002402 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129718 0.000000 43 H 10.430330 7.506891 0.000000 44 H 5.508102 4.168238 9.338733 0.000000 45 H 11.601068 9.305353 2.268897 10.390955 0.000000 46 H 8.400472 8.012706 4.772817 7.647657 4.294946 47 H 13.148238 11.264305 4.704696 11.663052 2.461865 48 H 10.447015 10.245237 6.322066 9.321065 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868718343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 222. 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 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3130 2890. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000614 -0.000003172 -0.000002001 2 9 0.000000383 -0.000002428 -0.000000359 3 9 -0.000000246 0.000001245 0.000000216 4 8 -0.000000259 0.000001454 0.000000635 5 7 0.000000001 -0.000001035 0.000002992 6 7 0.000000114 -0.000000230 -0.000001472 7 7 -0.000000258 0.000000191 0.000004019 8 7 -0.000000270 -0.000001230 0.000005068 9 7 -0.000000394 0.000002718 -0.000000599 10 6 -0.000000078 -0.000000014 0.000000214 11 6 0.000000171 -0.000000438 -0.000001618 12 6 0.000000083 -0.000001328 0.000001417 13 6 -0.000000135 0.000000323 0.000000114 14 6 0.000000013 0.000001005 -0.000002791 15 6 0.000000257 -0.000001068 -0.000001567 16 6 0.000000197 -0.000000876 -0.000000121 17 6 -0.000000248 0.000001943 0.000000596 18 6 0.000000242 -0.000001140 -0.000001553 19 6 0.000000160 -0.000000635 0.000000003 20 6 -0.000000397 0.000002260 0.000000460 21 6 0.000000232 -0.000002186 0.000003674 22 6 0.000000546 -0.000002733 -0.000001738 23 6 -0.000000171 0.000000982 0.000000198 24 6 0.000000149 -0.000000296 -0.000001340 25 6 -0.000000265 0.000000128 0.000005028 26 6 0.000000345 -0.000001101 -0.000001671 27 6 -0.000000153 0.000001341 -0.000000882 28 6 0.000000113 -0.000000334 -0.000001505 29 6 -0.000000250 0.000002083 -0.000000591 30 6 -0.000000104 0.000001281 -0.000000998 31 6 -0.000000345 0.000002118 -0.000000708 32 1 0.000000370 -0.000001421 -0.000002018 33 1 0.000000091 -0.000001438 0.000001563 34 1 0.000000369 -0.000002576 0.000000923 35 1 -0.000000164 0.000002008 -0.000002402 36 1 -0.000000046 0.000001487 -0.000002788 37 1 0.000000147 0.000000664 -0.000004052 38 1 -0.000000343 0.000001526 0.000001807 39 1 -0.000000510 0.000002918 0.000000674 40 1 0.000000257 -0.000001628 -0.000000266 41 1 -0.000000597 0.000003482 0.000000684 42 1 0.000000267 -0.000003126 0.000003234 43 1 0.000000713 -0.000003735 -0.000001879 44 1 -0.000000550 0.000001071 0.000006030 45 1 0.000000494 -0.000002370 -0.000002108 46 1 -0.000000270 0.000001936 -0.000000563 47 1 0.000000252 -0.000000977 -0.000001747 48 1 -0.000000525 0.000003350 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006030 RMS 0.000001653 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 0.000000046 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= 3.18D-12 DEPred=-3.36D-12 R=-9.46D-01 Trust test=-9.46D-01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.37919260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 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2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02887 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00001 -0.00001 -1.02039 D11 1.05646 -0.00000 0.00000 -0.00001 -0.00001 1.05646 D12 3.12623 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D13 1.96553 -0.00000 0.00000 -0.00002 -0.00002 1.96551 D14 -2.24081 -0.00000 0.00000 -0.00002 -0.00002 -2.24083 D15 -0.17105 -0.00000 0.00000 -0.00002 -0.00002 -0.17107 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12948 0.00000 0.00000 0.00001 0.00001 0.12949 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 -0.00001 -0.00001 -0.92498 D31 1.22747 -0.00000 0.00000 -0.00001 -0.00001 1.22746 D32 -3.00605 -0.00000 0.00000 -0.00001 -0.00001 -3.00606 D33 -2.99102 -0.00000 0.00000 -0.00001 -0.00001 -2.99103 D34 -0.83858 -0.00000 0.00000 -0.00001 -0.00001 -0.83859 D35 1.21109 -0.00000 0.00000 -0.00001 -0.00001 1.21108 D36 1.16896 -0.00000 0.00000 -0.00001 -0.00001 1.16895 D37 -2.96179 -0.00000 0.00000 -0.00001 -0.00001 -2.96179 D38 -0.91212 -0.00000 0.00000 -0.00001 -0.00001 -0.91212 D39 1.29118 -0.00000 0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 -0.00000 -0.00000 -2.94436 D43 1.25839 0.00000 0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85262 D45 -0.83184 -0.00000 0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25990 D48 -3.04127 -0.00000 0.00000 -0.00001 -0.00001 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00001 -0.00001 0.10201 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18381 D51 -1.95608 -0.00000 0.00000 -0.00001 -0.00001 -1.95609 D52 -0.93495 -0.00000 0.00000 -0.00001 -0.00001 -0.93496 D53 2.20833 -0.00000 0.00000 -0.00001 -0.00001 2.20833 D54 1.10697 0.00000 0.00000 -0.00000 -0.00000 1.10697 D55 -0.99398 0.00000 0.00000 -0.00000 -0.00000 -0.99399 D56 -3.08675 0.00000 0.00000 -0.00000 -0.00000 -3.08675 D57 -1.06129 -0.00000 0.00000 -0.00000 -0.00000 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 0.00000 -0.00000 -0.00000 1.02817 D60 -3.12774 -0.00000 0.00000 -0.00000 -0.00000 -3.12774 D61 1.05449 -0.00000 0.00000 -0.00000 -0.00000 1.05449 D62 -1.03828 -0.00000 0.00000 -0.00000 -0.00000 -1.03828 D63 1.86203 -0.00000 0.00000 -0.00001 -0.00001 1.86202 D64 -1.28189 -0.00000 0.00000 -0.00001 -0.00001 -1.28191 D65 -2.25747 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0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95580 -0.00000 0.00000 -0.00003 -0.00003 -2.95583 D90 0.18590 -0.00000 0.00000 -0.00003 -0.00003 0.18587 D91 0.19424 -0.00000 0.00000 -0.00003 -0.00003 0.19421 D92 -2.94724 -0.00000 0.00000 -0.00004 -0.00004 -2.94728 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.901586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755240 -1.554367 2.612625 2 9 0 -3.554116 -0.918794 1.742590 3 9 0 -6.940526 -0.985288 -1.485696 4 8 0 -0.784108 0.303348 -1.225295 5 7 0 -2.199499 2.004266 0.782283 6 7 0 1.568157 -1.038731 0.239118 7 7 0 -1.991303 2.741585 -0.328020 8 7 0 -3.824411 3.467256 0.764445 9 7 0 8.693713 0.786716 -1.728539 10 6 0 -1.506141 -0.181069 -0.119004 11 6 0 -0.868124 -1.540045 0.288637 12 6 0 -1.384184 0.833182 1.043686 13 6 0 -2.976521 -0.397990 -0.489640 14 6 0 -0.782410 -2.491845 -0.907154 15 6 0 0.497509 -1.352333 0.898682 16 6 0 -3.934371 -0.761388 0.455035 17 6 0 -3.421642 -0.240874 -1.802849 18 6 0 2.667407 -0.934155 1.067758 19 6 0 -5.270288 -0.964712 0.156657 20 6 0 -4.753923 -0.436070 -2.156044 21 6 0 -3.301423 2.439489 1.411886 22 6 0 2.413740 -1.175996 2.390433 23 6 0 -5.653366 -0.794679 -1.165203 24 6 0 3.972007 -0.574264 0.481004 25 6 0 -2.989428 3.607827 -0.293971 26 6 0 5.156444 -0.667222 1.223926 27 6 0 4.031461 -0.129896 -0.846069 28 6 0 6.373273 -0.316042 0.661472 29 6 0 5.243973 0.222281 -1.419668 30 6 0 6.418314 0.130997 -0.664614 31 6 0 7.678732 0.494225 -1.254040 32 1 0 -1.521184 -1.971801 1.054350 33 1 0 -0.339231 1.142141 1.125859 34 1 0 -1.713648 0.407232 1.991279 35 1 0 -0.121848 -2.072974 -1.666960 36 1 0 -1.771661 -2.649972 -1.342628 37 1 0 -0.383949 -3.456922 -0.587188 38 1 0 -1.023635 1.239263 -1.343957 39 1 0 -2.696346 0.033185 -2.559905 40 1 0 -5.980226 -1.242389 0.925450 41 1 0 -5.096607 -0.315100 -3.176457 42 1 0 -3.669013 1.986761 2.322307 43 1 0 3.092690 -1.145325 3.229626 44 1 0 -3.111411 4.364578 -1.055455 45 1 0 5.134138 -1.027958 2.246492 46 1 0 3.114020 -0.062603 -1.418720 47 1 0 7.288001 -0.391126 1.238476 48 1 0 5.287325 0.568412 -2.446226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442011 0.000000 3 F 8.737557 4.679105 0.000000 4 O 4.533247 4.239684 6.295226 0.000000 5 N 4.974384 3.361764 6.046363 2.987778 0.000000 6 N 2.561299 5.339710 8.681908 3.078772 4.873406 7 N 5.886093 4.486445 6.302746 2.864860 1.348984 8 N 7.043130 4.501918 5.882045 4.817968 2.186550 9 N 9.345894 12.843941 15.736213 9.503473 11.244942 10 C 3.802840 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116808 6.350597 2.386869 3.818165 12 C 3.569187 2.875151 6.370050 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827081 14 C 3.953742 4.144634 6.366068 2.813240 5.007729 15 C 1.744948 4.161226 7.819485 2.982465 4.307454 16 C 5.222687 1.351728 3.585183 3.725765 3.281115 17 C 6.218362 3.612100 3.610718 2.754330 3.635546 18 C 2.535283 6.258034 9.941585 4.324634 5.692327 19 C 6.533488 2.337207 2.342529 4.862466 4.316942 20 C 7.371680 4.107543 2.352072 4.143966 4.595007 21 C 5.818005 3.383975 5.776517 4.225482 1.341662 22 C 1.715563 6.008425 10.127342 5.048582 5.829424 23 C 7.477923 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638903 11.095956 5.128576 6.695302 25 C 7.008501 4.995673 6.174795 4.080488 2.086557 26 C 4.699586 8.729614 12.400802 6.498526 7.838481 27 C 4.972455 8.053850 11.023852 4.849868 6.784618 28 C 6.074763 10.004258 13.502424 7.427761 8.882051 29 C 6.290039 9.418509 12.244370 6.031759 7.964254 30 C 6.756564 10.312422 13.430520 7.226268 8.936965 31 C 8.190395 11.711247 14.695759 8.465041 10.198347 32 H 2.790086 2.390672 6.065831 3.303992 4.042678 33 H 3.267950 3.868242 7.411023 2.535629 2.078917 34 H 3.213931 2.281998 6.430297 3.349803 2.061125 35 H 4.399215 4.973694 6.907263 2.506106 5.190310 36 H 4.819710 3.961401 5.432201 3.116269 5.134221 37 H 3.893105 4.681871 7.064347 3.834963 5.915762 38 H 5.159778 4.537325 6.322841 0.973340 2.547309 39 H 6.417853 4.489265 4.494917 2.347515 3.911808 40 H 6.950568 2.580395 2.608045 5.832207 4.985495 41 H 8.324264 5.190448 2.589954 4.773590 5.426262 42 H 5.674318 2.965050 5.834103 4.872579 2.128720 43 H 2.451872 6.814882 11.087168 6.080669 6.626965 44 H 7.964904 5.994920 6.593049 4.683884 3.127289 45 H 4.425597 8.703539 12.638376 6.989372 8.069728 46 H 4.903157 7.429064 10.097016 3.920043 6.111452 47 H 6.776310 10.866649 14.499142 8.468259 9.795849 48 H 7.116035 9.895911 12.363533 6.198648 8.278737 6 7 8 9 10 6 N 0.000000 7 N 5.223236 0.000000 8 N 7.046963 2.253966 0.000000 9 N 7.614294 10.952284 13.042381 0.000000 10 C 3.211720 2.970013 4.411931 10.371318 0.000000 11 C 2.487817 4.469245 5.834303 10.045473 1.555652 12 C 3.587159 2.427380 3.601532 10.452340 1.547717 13 C 4.647121 3.294497 4.151117 11.795455 1.531810 14 C 2.991763 5.402371 6.896296 10.060842 2.546498 15 C 1.296017 4.945619 6.474987 8.868798 2.534198 16 C 5.513743 4.081606 4.241374 12.908646 2.561756 17 C 5.450166 3.621609 4.528073 12.159083 2.551089 18 C 1.380554 6.096133 7.849084 6.862728 4.403867 19 C 6.839343 4.972253 4.701309 14.199113 3.854723 20 C 6.787392 4.590342 4.962781 13.509880 3.842218 21 C 6.098050 2.198852 1.322498 12.509086 3.526187 22 C 2.315601 6.491674 7.944694 7.762488 4.759478 23 C 7.360847 5.159142 5.023217 14.444959 4.320940 24 C 2.460230 6.870986 8.786260 5.387843 5.524918 25 C 6.530411 1.322040 1.355434 12.104232 4.072651 26 C 3.739474 8.069621 9.897514 4.831486 6.813945 27 C 2.841034 6.692343 8.789083 4.832755 5.585363 28 C 4.877479 8.960709 10.877349 3.508941 7.919124 29 C 4.225322 7.738721 9.876022 3.509230 6.886106 30 C 5.070406 8.811930 10.866750 2.596025 7.949343 31 C 6.474457 9.970843 12.051369 1.157967 9.279344 32 H 3.328551 4.934366 5.913734 10.940659 2.140959 33 H 3.029958 2.720538 4.205147 9.479874 2.159224 34 H 3.991381 3.302339 3.914612 11.058672 2.200557 35 H 2.749348 5.335504 7.093297 9.267996 2.809224 36 H 4.031427 5.490589 6.787784 11.021970 2.768255 37 H 3.215766 6.408763 7.849072 10.085390 3.494241 38 H 3.796416 2.055597 4.153752 9.735479 1.936664 39 H 5.212439 3.579642 4.910874 11.445192 2.724058 40 H 7.582257 5.775357 5.182105 15.049432 4.715371 41 H 7.523888 5.205750 5.608512 13.909831 4.717778 42 H 6.396970 3.226252 2.154750 13.064702 3.916312 43 H 3.358377 7.322014 8.671754 7.725778 5.769953 44 H 7.264297 2.101882 2.150719 12.353748 4.910879 45 H 4.092173 8.462238 10.132079 5.635999 7.099725 46 H 2.467984 5.925995 8.085044 5.652460 4.800957 47 H 5.842492 9.918330 11.772745 3.488053 8.900776 48 H 4.860678 7.885931 10.086399 3.488009 7.220032 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530747 3.901758 3.061481 0.000000 15 C 1.507429 2.887607 3.860970 2.489522 0.000000 16 C 3.167944 3.064738 1.393537 3.845114 4.493061 17 C 3.547198 3.661638 1.395470 3.582554 4.888083 18 C 3.670709 4.420345 5.879361 4.269415 2.216285 19 C 4.441563 4.372762 2.449539 4.858486 5.828236 20 C 4.721722 4.817095 2.436700 4.643151 6.143974 21 C 4.797846 2.528162 3.431130 6.003452 5.391955 22 C 3.914168 4.502750 6.160766 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164608 6.511824 24 C 4.939292 5.566534 7.018210 5.311175 3.584967 25 C 5.598209 3.473440 4.010614 6.515590 6.179348 26 C 6.158896 6.712936 8.315883 6.568160 4.720258 27 C 5.223218 5.816176 7.022160 5.362451 4.126418 28 C 7.353571 7.851429 9.420744 7.641891 5.971162 29 C 6.586488 7.097449 8.296156 6.629211 5.512085 30 C 7.536129 8.018125 9.411342 7.667369 6.300801 31 C 8.920025 9.355794 10.719831 8.979302 7.721007 32 H 1.095088 2.808348 2.641740 2.159567 2.117332 33 H 2.859159 1.092764 3.455016 4.187529 2.640861 34 H 2.721358 1.089914 2.897963 4.203898 3.029695 35 H 2.159931 4.169753 3.512949 1.090458 2.735955 36 H 2.170102 4.239929 2.692712 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448619 2.687791 3.764327 3.749624 39 H 3.732511 3.917606 2.133169 3.573585 4.907361 40 H 5.160206 5.044361 3.426038 5.651272 6.478723 41 H 5.602449 5.736745 3.423540 5.338563 6.998339 42 H 4.941574 2.861129 3.751484 6.230554 5.525953 43 H 4.949067 5.360525 7.157288 5.826016 3.494441 44 H 6.457823 4.456507 4.797957 7.242704 7.037473 45 H 6.334238 6.884701 8.582894 6.862505 4.839436 46 H 4.577703 5.205739 6.170119 4.620074 3.725572 47 H 8.291235 8.760346 10.408979 8.610939 6.866598 48 H 7.057947 7.533832 8.547123 6.969619 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632402 6.767388 0.000000 19 C 1.383851 2.789462 7.989871 0.000000 20 C 2.755944 1.392056 8.106609 2.427897 0.000000 21 C 3.400265 4.187281 6.864899 4.128028 4.807153 22 C 6.649525 7.246362 1.368322 8.004917 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908635 7.745527 1.475054 9.256224 9.116741 25 C 4.532545 4.156443 7.381307 5.129669 4.788931 26 C 9.123759 9.106410 2.508176 10.485433 10.473442 27 C 8.096057 7.515084 2.483991 9.392812 8.887786 28 C 10.319325 10.100440 3.778965 11.672537 11.478993 29 C 9.419348 8.686439 3.763419 10.697824 10.046571 30 C 10.451222 9.912548 4.266728 11.768538 11.285601 31 C 11.805154 11.138217 5.704769 13.107085 12.499998 32 H 2.765457 3.843363 4.315227 3.984452 4.807878 33 H 4.122918 4.471165 3.654348 5.449175 5.722861 34 H 2.942334 4.211020 4.673955 4.230574 5.211018 35 H 4.556145 3.776731 4.068850 5.573173 4.937081 36 H 3.387574 2.956010 5.334727 4.162733 3.802222 37 H 4.577950 4.587851 4.291150 5.535406 5.539271 38 H 3.963756 2.855140 4.915680 5.014321 4.169085 39 H 3.354686 1.083650 6.547177 3.873072 2.148703 40 H 2.153642 3.872079 8.654295 1.082662 3.413147 41 H 3.838971 2.167445 8.869978 3.400267 1.083194 42 H 3.333083 4.694727 7.089137 3.995662 5.206032 43 H 7.564744 8.281326 2.213398 8.911518 9.543469 44 H 5.406881 4.676005 8.122766 5.876334 5.191855 45 H 9.247607 9.498318 2.735503 10.612422 10.840037 46 H 7.326601 6.549368 2.672384 8.578592 7.911236 47 H 11.255777 11.134123 4.655525 12.617843 12.511303 48 H 9.758349 8.770119 4.633547 10.981287 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833183 0.000000 23 C 4.757401 8.824180 0.000000 24 C 7.927928 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218972 8.157945 0.000000 26 C 9.012353 3.023576 11.071412 1.401236 9.323909 27 C 8.091433 3.766469 9.712860 1.400757 7.972971 28 C 10.087409 4.405307 12.173983 2.421843 10.196558 29 C 9.271328 4.947956 10.947646 2.421763 8.973183 30 C 10.203641 5.203667 12.117463 2.791818 10.036500 31 C 11.465384 6.617550 13.394551 4.229876 11.154635 32 H 4.770385 4.231082 4.836006 5.697103 5.925029 33 H 3.246460 3.814677 6.102480 4.684940 3.888325 34 H 2.643255 4.438611 5.189348 5.964138 4.134464 35 H 6.320706 4.867877 5.699428 4.859994 6.509963 36 H 5.985828 5.798788 4.305952 6.373690 6.460858 37 H 6.875727 4.679307 5.931980 5.331520 7.535594 38 H 3.771410 5.620916 5.059968 5.619236 3.252216 39 H 4.683113 7.216713 3.372613 7.354119 4.242455 40 H 4.579174 8.521106 2.162894 9.984532 5.827217 41 H 5.644762 9.388117 2.141289 9.781818 5.304553 42 H 1.081180 6.856206 4.882293 8.266465 3.151920 43 H 7.552467 1.079887 9.794435 2.941807 8.485302 44 H 3.135258 8.549818 5.752522 8.770843 1.080467 45 H 9.158518 2.728222 11.316550 2.161789 9.692099 46 H 7.445181 4.029849 8.801549 2.146367 7.210354 47 H 10.962589 5.069659 13.168884 3.406335 11.133983 48 H 9.599613 5.890138 11.099448 3.406530 9.076061 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151103 8.075787 7.530080 8.391199 33 H 5.786696 4.960799 6.884742 6.204678 7.063471 34 H 6.995816 6.430033 8.227381 7.750952 8.559140 35 H 6.180108 4.658261 7.120043 5.841352 6.973945 36 H 7.649649 6.346147 8.706526 7.581220 8.675781 37 H 6.462083 5.534615 7.555417 6.775180 7.690900 38 H 6.958598 5.260845 7.820164 6.350031 7.554625 39 H 8.744956 6.944582 9.631055 8.023999 9.310140 40 H 11.155506 10.227893 12.390994 11.559735 12.575304 41 H 11.162993 9.422666 12.094952 10.502509 11.794141 42 H 9.281096 8.591632 10.435937 9.826347 10.682683 43 H 2.917275 4.303914 4.247982 5.302292 5.277677 44 H 9.943440 8.441845 10.715188 9.332937 10.435114 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800429 0.000000 33 H 8.388770 3.331481 0.000000 34 H 9.937629 2.564113 1.782712 0.000000 35 H 8.222534 3.061683 4.264278 4.697655 0.000000 36 H 9.960108 2.503628 4.746094 4.523803 1.777639 37 H 9.003504 2.488680 4.907944 4.832005 1.774800 38 H 8.734664 4.038609 2.564729 3.506022 3.447966 39 H 10.467095 4.296954 4.513384 4.671068 3.444023 40 H 13.940342 4.520145 6.127558 4.696906 6.459958 41 H 12.944496 5.781699 6.577697 6.218655 5.487890 42 H 11.991215 4.678793 3.637625 2.535339 6.706570 43 H 6.619907 5.167468 4.629948 5.200464 5.930459 44 H 11.465001 6.865114 4.777783 5.186223 7.124149 45 H 4.587562 6.826811 5.993573 7.001220 6.635703 46 H 4.601496 5.589833 4.455473 5.929183 3.817599 47 H 2.673790 8.951769 7.780634 9.068284 8.134866 48 H 2.673132 8.066134 6.689327 8.290419 6.069871 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960518 4.799589 0.000000 39 H 3.088064 4.628136 2.393975 0.000000 40 H 4.983722 6.205686 5.989708 4.955669 0.000000 41 H 4.457558 6.227721 4.728975 2.502537 4.297242 42 H 6.207333 6.992173 4.582386 5.347760 4.209552 43 H 6.843345 5.656727 6.599095 8.271668 9.361434 44 H 7.147119 8.296636 3.769566 4.603978 6.602436 45 H 7.950017 6.661748 7.479959 9.248998 11.194651 46 H 5.529028 4.944556 4.338276 5.922148 9.465323 47 H 9.687206 8.461145 8.854966 10.690880 13.299191 48 H 7.836148 7.198798 6.441526 8.002399 11.899786 41 42 43 44 45 41 H 0.000000 42 H 6.129681 0.000000 43 H 10.430329 7.506918 0.000000 44 H 5.508088 4.168238 9.338726 0.000000 45 H 11.601064 9.305361 2.268884 10.390927 0.000000 46 H 8.400464 8.012784 4.772825 7.647737 4.294946 47 H 13.148229 11.264333 4.704692 11.663044 2.461865 48 H 10.447004 10.245321 6.322073 9.321152 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893966 0.0617843 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865055819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 -0.000002 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2519 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3380 454. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000631 -0.000003114 -0.000001819 2 9 0.000000402 -0.000002431 -0.000000331 3 9 -0.000000201 0.000001283 0.000000225 4 8 -0.000000282 0.000001392 0.000000649 5 7 -0.000000130 -0.000001245 0.000002873 6 7 0.000000043 -0.000000198 -0.000001458 7 7 -0.000000313 0.000000284 0.000003750 8 7 -0.000000013 -0.000001237 0.000005139 9 7 -0.000000344 0.000002805 -0.000000596 10 6 0.000000053 0.000000050 0.000000124 11 6 0.000000180 -0.000000467 -0.000001557 12 6 0.000000222 -0.000001464 0.000001358 13 6 -0.000000021 0.000000354 0.000000370 14 6 0.000000007 0.000001078 -0.000002769 15 6 0.000000272 -0.000001088 -0.000001813 16 6 0.000000194 -0.000000852 -0.000000065 17 6 -0.000000429 0.000001909 0.000000345 18 6 0.000000405 -0.000001081 -0.000001463 19 6 -0.000000009 -0.000000608 -0.000000159 20 6 -0.000000318 0.000002266 0.000000489 21 6 -0.000000008 -0.000001847 0.000003836 22 6 0.000000503 -0.000002806 -0.000001862 23 6 -0.000000164 0.000000938 0.000000306 24 6 0.000000075 -0.000000325 -0.000001371 25 6 -0.000000305 0.000000042 0.000005078 26 6 0.000000209 -0.000001163 -0.000001681 27 6 -0.000000144 0.000001301 -0.000000743 28 6 0.000000245 -0.000000303 -0.000001624 29 6 -0.000000253 0.000002153 -0.000000618 30 6 -0.000000103 0.000001290 -0.000000898 31 6 -0.000000385 0.000002016 -0.000000718 32 1 0.000000331 -0.000001438 -0.000002022 33 1 0.000000146 -0.000001407 0.000001606 34 1 0.000000312 -0.000002612 0.000000940 35 1 -0.000000166 0.000002002 -0.000002406 36 1 -0.000000072 0.000001480 -0.000002799 37 1 0.000000156 0.000000668 -0.000004038 38 1 -0.000000342 0.000001558 0.000001832 39 1 -0.000000489 0.000002888 0.000000654 40 1 0.000000286 -0.000001597 -0.000000266 41 1 -0.000000579 0.000003469 0.000000719 42 1 0.000000295 -0.000003185 0.000003247 43 1 0.000000689 -0.000003737 -0.000001877 44 1 -0.000000532 0.000001002 0.000006058 45 1 0.000000506 -0.000002390 -0.000002146 46 1 -0.000000290 0.000001973 -0.000000554 47 1 0.000000246 -0.000000997 -0.000001773 48 1 -0.000000517 0.000003392 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001655 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 0.000000041 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= -2.73D-12 DEPred=-1.90D-11 R= 1.43D-01 Trust test= 1.43D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.21360480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 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0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.017492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554370 2.612627 2 9 0 -3.554114 -0.918775 1.742596 3 9 0 -6.940532 -0.985294 -1.485681 4 8 0 -0.784110 0.303331 -1.225307 5 7 0 -2.199490 2.004267 0.782263 6 7 0 1.568154 -1.038734 0.239119 7 7 0 -1.991302 2.741574 -0.328049 8 7 0 -3.824384 3.467278 0.764438 9 7 0 8.693707 0.786744 -1.728524 10 6 0 -1.506141 -0.181076 -0.119011 11 6 0 -0.868126 -1.540050 0.288638 12 6 0 -1.384178 0.833183 1.043671 13 6 0 -2.976522 -0.397997 -0.489641 14 6 0 -0.782414 -2.491858 -0.907146 15 6 0 0.497506 -1.352337 0.898683 16 6 0 -3.934372 -0.761381 0.455040 17 6 0 -3.421646 -0.240894 -1.802851 18 6 0 2.667404 -0.934158 1.067759 19 6 0 -5.270290 -0.964705 0.156668 20 6 0 -4.753928 -0.436091 -2.156040 21 6 0 -3.301399 2.439511 1.411881 22 6 0 2.413738 -1.175999 2.390435 23 6 0 -5.653370 -0.794686 -1.165193 24 6 0 3.972004 -0.574263 0.481007 25 6 0 -2.989416 3.607829 -0.293993 26 6 0 5.156446 -0.667274 1.223912 27 6 0 4.031450 -0.129836 -0.846046 28 6 0 6.373275 -0.316087 0.661461 29 6 0 5.243961 0.222349 -1.419642 30 6 0 6.418308 0.131013 -0.664605 31 6 0 7.678726 0.494247 -1.254028 32 1 0 -1.521188 -1.971801 1.054354 33 1 0 -0.339224 1.142139 1.125840 34 1 0 -1.713641 0.407240 1.991267 35 1 0 -0.121852 -2.072994 -1.666955 36 1 0 -1.771666 -2.649987 -1.342618 37 1 0 -0.383955 -3.456934 -0.587173 38 1 0 -1.023637 1.239245 -1.343977 39 1 0 -2.696351 0.033153 -2.559912 40 1 0 -5.980227 -1.242371 0.925465 41 1 0 -5.096615 -0.315131 -3.176454 42 1 0 -3.668979 1.986795 2.322311 43 1 0 3.092687 -1.145325 3.229627 44 1 0 -3.111401 4.364573 -1.055482 45 1 0 5.134146 -1.028060 2.246461 46 1 0 3.114004 -0.062502 -1.418684 47 1 0 7.288008 -0.391213 1.238451 48 1 0 5.287308 0.568527 -2.446184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533253 4.239684 6.295226 0.000000 5 N 4.974389 3.361759 6.046364 2.987779 0.000000 6 N 2.561299 5.339707 8.681908 3.078771 4.873398 7 N 5.886101 4.486437 6.302740 2.864858 1.348984 8 N 7.043130 4.501923 5.882076 4.817978 2.186549 9 N 9.345892 12.843932 15.736216 9.503469 11.244917 10 C 3.802843 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350596 2.386869 3.818165 12 C 3.569191 2.875149 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953739 4.144641 6.366070 2.813239 5.007729 15 C 1.744949 4.161225 7.819484 2.982468 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258030 9.941585 4.324637 5.692320 19 C 6.533484 2.337207 2.342529 4.862466 4.316941 20 C 7.371678 4.107542 2.352072 4.143966 4.595011 21 C 5.818004 3.383981 5.776543 4.225490 1.341662 22 C 1.715563 6.008421 10.127339 5.048588 5.829424 23 C 7.477920 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638897 11.095956 5.128577 6.695290 25 C 7.008506 4.995671 6.174805 4.080493 2.086557 26 C 4.699586 8.729614 12.400803 6.498536 7.838494 27 C 4.972453 8.053836 11.023852 4.849855 6.784571 28 C 6.074763 10.004257 13.502426 7.427768 8.882058 29 C 6.290037 9.418495 12.244371 6.031747 7.964207 30 C 6.756563 10.312414 13.430522 7.226266 8.936944 31 C 8.190394 11.711238 14.695761 8.465038 10.198323 32 H 2.790085 2.390676 6.065828 3.303992 4.042678 33 H 3.267957 3.868240 7.411024 2.535630 2.078918 34 H 3.213932 2.281994 6.430296 3.349802 2.061125 35 H 4.399213 4.973700 6.907267 2.506104 5.190309 36 H 4.819707 3.961409 5.432204 3.116266 5.134222 37 H 3.893100 4.681878 7.064348 3.834962 5.915762 38 H 5.159786 4.537324 6.322840 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911815 40 H 6.950563 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965064 5.834139 4.872588 2.128720 43 H 2.451873 6.814878 11.087165 6.080675 6.626965 44 H 7.964911 5.994916 6.593056 4.683888 3.127289 45 H 4.425598 8.703544 12.638376 6.989387 8.069764 46 H 4.903154 7.429044 10.097015 3.920016 6.111377 47 H 6.776311 10.866651 14.499144 8.468270 9.795870 48 H 7.116033 9.895893 12.363534 6.198628 8.278670 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614295 10.952264 13.042343 0.000000 10 C 3.211717 2.970010 4.411941 10.371311 0.000000 11 C 2.487817 4.469243 5.834311 10.045475 1.555652 12 C 3.587149 2.427380 3.601532 10.452319 1.547717 13 C 4.647120 3.294492 4.151136 11.795452 1.531810 14 C 2.991767 5.402367 6.896309 10.060853 2.546498 15 C 1.296017 4.945619 6.474986 8.868798 2.534197 16 C 5.513741 4.081598 4.241389 12.908641 2.561756 17 C 5.450165 3.621608 4.528102 12.159085 2.551089 18 C 1.380554 6.096132 7.849074 6.862728 4.403866 19 C 6.839342 4.972245 4.701330 14.199110 3.854723 20 C 6.787392 4.590338 4.962815 13.509884 3.842218 21 C 6.098041 2.198852 1.322498 12.509050 3.526196 22 C 2.315602 6.491680 7.944687 7.762486 4.759479 23 C 7.360847 5.159136 5.023246 14.444960 4.320940 24 C 2.460231 6.870980 8.786242 5.387842 5.524915 25 C 6.530405 1.322039 1.355434 12.104204 4.072655 26 C 3.739470 8.069643 9.897522 4.831486 6.813949 27 C 2.841039 6.692298 8.789028 4.832755 5.585348 28 C 4.877476 8.960724 10.877348 3.508941 7.919126 29 C 4.225325 7.738676 9.875963 3.509230 6.886093 30 C 5.070406 8.811915 10.866719 2.596025 7.949338 31 C 6.474458 9.970825 12.051334 1.157967 9.279338 32 H 3.328552 4.934364 5.913742 10.940660 2.140959 33 H 3.029946 2.720542 4.205142 9.479849 2.159224 34 H 3.991371 3.302339 3.914612 11.058650 2.200556 35 H 2.749352 5.335501 7.093309 9.268008 2.809224 36 H 4.031431 5.490584 6.787803 11.021981 2.768255 37 H 3.215771 6.408760 7.849084 10.085407 3.494241 38 H 3.796415 2.055596 4.153760 9.735471 1.936663 39 H 5.212439 3.579644 4.910904 11.445196 2.724058 40 H 7.582255 5.775347 5.182122 15.049428 4.715371 41 H 7.523888 5.205749 5.608549 13.909838 4.717778 42 H 6.396959 3.226252 2.154750 13.064662 3.916324 43 H 3.358377 7.322021 8.671744 7.725773 5.769954 44 H 7.264293 2.101882 2.150719 12.353721 4.910882 45 H 4.092167 8.462283 10.132112 5.636000 7.099736 46 H 2.467993 5.925915 8.084961 5.652460 4.800932 47 H 5.842489 9.918361 11.772761 3.488053 8.900782 48 H 4.860683 7.885860 10.086316 3.488009 7.220013 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901756 3.061483 0.000000 15 C 1.507429 2.887604 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845119 4.493060 17 C 3.547196 3.661640 1.395470 3.582551 4.888082 18 C 3.670709 4.420338 5.879360 4.269417 2.216284 19 C 4.441563 4.372762 2.449539 4.858490 5.828235 20 C 4.721719 4.817097 2.436700 4.643149 6.143973 21 C 4.797854 2.528162 3.431149 6.003463 5.391954 22 C 3.914168 4.502749 6.160765 4.777123 2.434823 23 C 5.056457 5.074942 2.789130 5.164610 6.511823 24 C 4.939292 5.566523 7.018208 5.311180 3.584967 25 C 5.598213 3.473441 4.010621 6.515596 6.179348 26 C 6.158892 6.712944 8.315886 6.568149 4.720255 27 C 5.223223 5.816138 7.022151 5.362478 4.126421 28 C 7.353569 7.851432 9.420746 7.641884 5.971160 29 C 6.586493 7.097412 8.296149 6.629236 5.512087 30 C 7.536130 8.018107 9.411339 7.667378 6.300801 31 C 8.920026 9.355775 10.719828 8.979312 7.721007 32 H 1.095088 2.808348 2.641738 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640858 34 H 2.721356 1.089914 2.897961 4.203897 3.029690 35 H 2.159931 4.169751 3.512951 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227089 2.448620 2.687790 3.764325 3.749627 39 H 3.732508 3.917608 2.133169 3.573579 4.907360 40 H 5.160207 5.044359 3.426037 5.651277 6.478722 41 H 5.602446 5.736747 3.423540 5.338560 6.998337 42 H 4.941583 2.861129 3.751507 6.230569 5.525950 43 H 4.949067 5.360524 7.157287 5.826015 3.494441 44 H 6.457826 4.456508 4.797962 7.242709 7.037474 45 H 6.334230 6.884727 8.582900 6.862479 4.839430 46 H 4.577713 5.205678 6.170104 4.620120 3.725577 47 H 8.291230 8.760360 10.408984 8.610924 6.866595 48 H 7.057954 7.533781 8.547112 6.969657 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400281 4.187306 6.864887 4.128048 4.807181 22 C 6.649523 7.246363 1.368321 8.004914 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908632 7.745528 1.475054 9.256222 9.116742 25 C 4.532547 4.156458 7.381302 5.129673 4.788946 26 C 9.123760 9.106414 2.508175 10.485433 10.473444 27 C 8.096048 7.515082 2.483990 9.392806 8.887786 28 C 10.319326 10.100444 3.778964 11.672538 11.478996 29 C 9.419339 8.686438 3.763419 10.697819 10.046572 30 C 10.451218 9.912549 4.266727 11.768535 11.285603 31 C 11.805149 11.138218 5.704769 13.107083 12.500001 32 H 2.765456 3.843358 4.315227 3.984451 4.807873 33 H 4.122917 4.471168 3.654340 5.449174 5.722863 34 H 2.942331 4.211020 4.673946 4.230572 5.211018 35 H 4.556149 3.776731 4.068853 5.573178 4.937082 36 H 3.387581 2.956007 5.334729 4.162740 3.802220 37 H 4.577955 4.587848 4.291153 5.535411 5.539268 38 H 3.963754 2.855141 4.915683 5.014319 4.169085 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400266 1.083194 42 H 3.333108 4.694756 7.089120 3.995693 5.206066 43 H 7.564741 8.281326 2.213397 8.911515 9.543468 44 H 5.406881 4.676018 8.122764 5.876335 5.191868 45 H 9.247611 9.498322 2.735502 10.612423 10.840039 46 H 7.326586 6.549361 2.672384 8.578583 7.911233 47 H 11.255779 11.134129 4.655525 12.617845 12.511307 48 H 9.758336 8.770115 4.633547 10.981280 10.095536 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757427 8.824178 0.000000 24 C 7.927909 2.536965 9.767619 0.000000 25 C 2.091005 7.699690 5.218982 8.157933 0.000000 26 C 9.012357 3.023579 11.071413 1.401236 9.323926 27 C 8.091381 3.766465 9.712858 1.400757 7.972920 28 C 10.087406 4.405308 12.173985 2.421843 10.196567 29 C 9.271273 4.947952 10.947645 2.421763 8.973130 30 C 10.203610 5.203666 12.117464 2.791818 10.036477 31 C 11.465350 6.617547 13.394552 4.229876 11.154609 32 H 4.770393 4.231081 4.836002 5.697104 5.925031 33 H 3.246455 3.814678 6.102481 4.684926 3.888324 34 H 2.643254 4.438607 5.189348 5.964125 4.134463 35 H 6.320716 4.867877 5.699432 4.859999 6.509969 36 H 5.985845 5.798787 4.305955 6.373695 6.460865 37 H 6.875737 4.679305 5.931981 5.331527 7.535599 38 H 3.771417 5.620923 5.059967 5.619235 3.252221 39 H 4.683138 7.216716 3.372613 7.354121 4.242473 40 H 4.579190 8.521102 2.162894 9.984528 5.827218 41 H 5.644792 9.388117 2.141289 9.781820 5.304572 42 H 1.081180 6.856191 4.882328 8.266441 3.151920 43 H 7.552456 1.079888 9.794432 2.941805 8.485301 44 H 3.135258 8.549822 5.752529 8.770834 1.080467 45 H 9.158547 2.728229 11.316551 2.161789 9.692142 46 H 7.445103 4.029843 8.801545 2.146367 7.210270 47 H 10.962601 5.069662 13.168886 3.406335 11.134009 48 H 9.599538 5.890132 11.099447 3.406530 9.075981 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151109 8.075785 7.530086 8.391200 33 H 5.786708 4.960751 6.884745 6.204632 7.063449 34 H 6.995821 6.429997 8.227381 7.750917 8.559121 35 H 6.180097 4.658291 7.120037 5.841380 6.973955 36 H 7.649639 6.346172 8.706520 7.581245 8.675791 37 H 6.462065 5.534654 7.555407 6.775217 7.690913 38 H 6.958613 5.260819 7.820176 6.350007 7.554619 39 H 8.744961 6.944581 9.631061 8.023999 9.310144 40 H 11.155505 10.227886 12.390993 11.559729 12.575300 41 H 11.162996 9.422669 12.094956 10.502513 11.794146 42 H 9.281094 8.591579 10.435927 9.826291 10.682648 43 H 2.917281 4.303906 4.247984 5.302284 5.277673 44 H 9.943461 8.441794 10.715202 9.332884 10.435094 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388746 3.331482 0.000000 34 H 9.937609 2.564113 1.782712 0.000000 35 H 8.222546 3.061683 4.264275 4.697653 0.000000 36 H 9.960119 2.503628 4.746093 4.523803 1.777639 37 H 9.003519 2.488680 4.907942 4.832003 1.774800 38 H 8.734657 4.038609 2.564731 3.506022 3.447965 39 H 10.467099 4.296949 4.513387 4.671070 3.444019 40 H 13.940338 4.520145 6.127557 4.696904 6.459964 41 H 12.944502 5.781692 6.577700 6.218655 5.487889 42 H 11.991177 4.678804 3.637617 2.535337 6.706582 43 H 6.619903 5.167467 4.629949 5.200460 5.930460 44 H 11.464977 6.865116 4.777783 5.186223 7.124154 45 H 4.587563 6.826802 5.993607 7.001242 6.635678 46 H 4.601496 5.589842 4.455395 5.929129 3.817654 47 H 2.673790 8.951765 7.780651 9.068294 8.134852 48 H 2.673132 8.066142 6.689264 8.290372 6.069913 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088055 4.628129 2.393978 0.000000 40 H 4.983730 6.205692 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207355 6.992186 4.582394 5.347787 4.209579 43 H 6.843345 5.656726 6.599102 8.271670 9.361429 44 H 7.147124 8.296641 3.769571 4.603995 6.602434 45 H 7.949992 6.661708 7.479987 9.249003 11.194652 46 H 5.529072 4.944623 4.338225 5.922142 9.465313 47 H 9.687192 8.461122 8.854986 10.690888 13.299191 48 H 7.836185 7.198853 6.441486 8.002397 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.430329 7.506899 0.000000 44 H 5.508106 4.168238 9.338729 0.000000 45 H 11.601066 9.305381 2.268902 10.390975 0.000000 46 H 8.400466 8.012710 4.772814 7.647652 4.294946 47 H 13.148234 11.264336 4.704698 11.663077 2.461866 48 H 10.447008 10.245248 6.322063 9.321069 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9863951082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2419 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2450 945. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000621 -0.000003217 -0.000002001 2 9 0.000000392 -0.000002410 -0.000000355 3 9 -0.000000258 0.000001254 0.000000229 4 8 -0.000000245 0.000001422 0.000000633 5 7 -0.000000017 -0.000001125 0.000003250 6 7 0.000000056 -0.000000221 -0.000001450 7 7 -0.000000089 0.000000111 0.000003958 8 7 -0.000000158 -0.000001347 0.000005057 9 7 -0.000000541 0.000002687 -0.000000529 10 6 -0.000000123 -0.000000043 0.000000235 11 6 0.000000139 -0.000000417 -0.000001646 12 6 0.000000044 -0.000001327 0.000001405 13 6 -0.000000169 0.000000335 0.000000021 14 6 0.000000026 0.000000997 -0.000002819 15 6 0.000000461 -0.000001027 -0.000001575 16 6 0.000000120 -0.000000884 -0.000000156 17 6 -0.000000166 0.000001926 0.000000684 18 6 0.000000001 -0.000001165 -0.000001715 19 6 0.000000254 -0.000000620 0.000000074 20 6 -0.000000413 0.000002252 0.000000459 21 6 0.000000230 -0.000002104 0.000003524 22 6 0.000000578 -0.000002757 -0.000001594 23 6 -0.000000180 0.000000989 0.000000171 24 6 0.000000274 -0.000000276 -0.000001326 25 6 -0.000000584 0.000000302 0.000005123 26 6 0.000000369 -0.000001097 -0.000001643 27 6 -0.000000219 0.000001317 -0.000000916 28 6 0.000000008 -0.000000433 -0.000001145 29 6 -0.000000492 0.000002070 -0.000000736 30 6 -0.000000331 0.000001237 -0.000000941 31 6 0.000000268 0.000002294 -0.000000988 32 1 0.000000367 -0.000001423 -0.000002009 33 1 0.000000113 -0.000001441 0.000001547 34 1 0.000000388 -0.000002550 0.000000900 35 1 -0.000000173 0.000002001 -0.000002380 36 1 -0.000000033 0.000001490 -0.000002782 37 1 0.000000141 0.000000669 -0.000004050 38 1 -0.000000352 0.000001541 0.000001803 39 1 -0.000000518 0.000002912 0.000000674 40 1 0.000000242 -0.000001620 -0.000000279 41 1 -0.000000607 0.000003485 0.000000662 42 1 0.000000307 -0.000003089 0.000003181 43 1 0.000000715 -0.000003738 -0.000001873 44 1 -0.000000522 0.000001055 0.000006015 45 1 0.000000495 -0.000002326 -0.000002133 46 1 -0.000000245 0.000001899 -0.000000559 47 1 0.000000315 -0.000000931 -0.000001743 48 1 -0.000000486 0.000003342 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006015 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000079 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= -2.05D-11 DEPred=-2.02D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.31909860D-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: 0.33034 0.66966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 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-3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-3.943413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554375 2.612624 2 9 0 -3.554115 -0.918783 1.742594 3 9 0 -6.940531 -0.985285 -1.485686 4 8 0 -0.784109 0.303338 -1.225303 5 7 0 -2.199492 2.004265 0.782274 6 7 0 1.568155 -1.038734 0.239117 7 7 0 -1.991301 2.741579 -0.328034 8 7 0 -3.824394 3.467267 0.764445 9 7 0 8.693709 0.786736 -1.728529 10 6 0 -1.506141 -0.181074 -0.119009 11 6 0 -0.868125 -1.540049 0.288635 12 6 0 -1.384179 0.833181 1.043678 13 6 0 -2.976522 -0.397993 -0.489641 14 6 0 -0.782413 -2.491852 -0.907153 15 6 0 0.497507 -1.352338 0.898681 16 6 0 -3.934371 -0.761382 0.455038 17 6 0 -3.421645 -0.240883 -1.802850 18 6 0 2.667405 -0.934159 1.067758 19 6 0 -5.270290 -0.964705 0.156664 20 6 0 -4.753926 -0.436078 -2.156041 21 6 0 -3.301407 2.439499 1.411886 22 6 0 2.413738 -1.176003 2.390433 23 6 0 -5.653369 -0.794678 -1.165196 24 6 0 3.972005 -0.574265 0.481006 25 6 0 -2.989420 3.607827 -0.293980 26 6 0 5.156443 -0.667237 1.223923 27 6 0 4.031456 -0.129876 -0.846061 28 6 0 6.373272 -0.316052 0.661471 29 6 0 5.243968 0.222306 -1.419658 30 6 0 6.418310 0.131008 -0.664609 31 6 0 7.678728 0.494241 -1.254032 32 1 0 -1.521187 -1.971803 1.054349 33 1 0 -0.339225 1.142138 1.125848 34 1 0 -1.713641 0.407234 1.991272 35 1 0 -0.121850 -2.072985 -1.666960 36 1 0 -1.771665 -2.649979 -1.342627 37 1 0 -0.383954 -3.456930 -0.587184 38 1 0 -1.023635 1.239253 -1.343968 39 1 0 -2.696349 0.033168 -2.559909 40 1 0 -5.980227 -1.242375 0.925460 41 1 0 -5.096613 -0.315113 -3.176454 42 1 0 -3.668991 1.986777 2.322312 43 1 0 3.092687 -1.145332 3.229625 44 1 0 -3.111405 4.364575 -1.055466 45 1 0 5.134138 -1.027990 2.246483 46 1 0 3.114014 -0.062572 -1.418708 47 1 0 7.288001 -0.391148 1.238471 48 1 0 5.287318 0.568453 -2.446210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442009 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533251 4.239684 6.295226 0.000000 5 N 4.974387 3.361759 6.046363 2.987779 0.000000 6 N 2.561299 5.339708 8.681909 3.078771 4.873400 7 N 5.886098 4.486438 6.302741 2.864859 1.348984 8 N 7.043130 4.501917 5.882058 4.817973 2.186549 9 N 9.345893 12.843935 15.736215 9.503470 11.244924 10 C 3.802842 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569190 2.875149 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953740 4.144640 6.366071 2.813239 5.007729 15 C 1.744948 4.161225 7.819484 2.982467 4.307452 16 C 5.222686 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258030 9.941585 4.324636 5.692321 19 C 6.533485 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595009 21 C 5.818004 3.383975 5.776529 4.225487 1.341662 22 C 1.715563 6.008421 10.127340 5.048586 5.829423 23 C 7.477921 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638899 11.095956 5.128577 6.695293 25 C 7.008504 4.995669 6.174797 4.080491 2.086557 26 C 4.699586 8.729611 12.400802 6.498529 7.838479 27 C 4.972454 8.053843 11.023853 4.849863 6.784596 28 C 6.074763 10.004255 13.502425 7.427763 8.882046 29 C 6.290038 9.418501 12.244371 6.031754 7.964231 30 C 6.756563 10.312417 13.430521 7.226266 8.936950 31 C 8.190395 11.711240 14.695760 8.465039 10.198330 32 H 2.790085 2.390675 6.065829 3.303992 4.042678 33 H 3.267955 3.868241 7.411024 2.535629 2.078918 34 H 3.213930 2.281996 6.430297 3.349802 2.061125 35 H 4.399213 4.973699 6.907268 2.506105 5.190310 36 H 4.819709 3.961408 5.432205 3.116266 5.134221 37 H 3.893102 4.681877 7.064349 3.834962 5.915762 38 H 5.159783 4.537324 6.322840 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347515 3.911813 40 H 6.950565 2.580395 2.608046 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426266 42 H 5.674314 2.965055 5.834121 4.872584 2.128720 43 H 2.451872 6.814878 11.087165 6.080673 6.626964 44 H 7.964909 5.994914 6.593049 4.683886 3.127289 45 H 4.425597 8.703538 12.638376 6.989377 8.069734 46 H 4.903155 7.429055 10.097017 3.920033 6.111422 47 H 6.776311 10.866647 14.499143 8.468262 9.795848 48 H 7.116035 9.895902 12.363535 6.198640 8.278707 6 7 8 9 10 6 N 0.000000 7 N 5.223232 0.000000 8 N 7.046957 2.253966 0.000000 9 N 7.614295 10.952270 13.042356 0.000000 10 C 3.211718 2.970012 4.411936 10.371313 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587152 2.427380 3.601532 10.452325 1.547717 13 C 4.647120 3.294493 4.151126 11.795453 1.531810 14 C 2.991765 5.402369 6.896302 10.060849 2.546498 15 C 1.296017 4.945619 6.474986 8.868799 2.534197 16 C 5.513742 4.081600 4.241379 12.908642 2.561756 17 C 5.450165 3.621608 4.528088 12.159084 2.551089 18 C 1.380554 6.096131 7.849076 6.862728 4.403866 19 C 6.839343 4.972246 4.701317 14.199111 3.854723 20 C 6.787392 4.590339 4.962798 13.509883 3.842218 21 C 6.098043 2.198852 1.322498 12.509062 3.526191 22 C 2.315602 6.491677 7.944689 7.762488 4.759478 23 C 7.360847 5.159137 5.023230 14.444959 4.320940 24 C 2.460230 6.870980 8.786248 5.387843 5.524916 25 C 6.530407 1.322040 1.355434 12.104213 4.072653 26 C 3.739473 8.069624 9.897508 4.831486 6.813944 27 C 2.841036 6.692324 8.789058 4.832756 5.585356 28 C 4.877478 8.960708 10.877338 3.508941 7.919123 29 C 4.225323 7.738701 9.875994 3.509230 6.886099 30 C 5.070406 8.811919 10.866729 2.596025 7.949339 31 C 6.474458 9.970830 12.051346 1.157967 9.279339 32 H 3.328552 4.934365 5.913737 10.940660 2.140959 33 H 3.029949 2.720540 4.205145 9.479856 2.159224 34 H 3.991373 3.302339 3.914612 11.058656 2.200556 35 H 2.749350 5.335503 7.093303 9.268003 2.809224 36 H 4.031429 5.490586 6.787794 11.021977 2.768255 37 H 3.215770 6.408761 7.849078 10.085402 3.494241 38 H 3.796415 2.055597 4.153757 9.735473 1.936663 39 H 5.212439 3.579643 4.910891 11.445194 2.724058 40 H 7.582256 5.775349 5.182110 15.049429 4.715371 41 H 7.523888 5.205749 5.608531 13.909836 4.717778 42 H 6.396962 3.226252 2.154750 13.064676 3.916318 43 H 3.358377 7.322018 8.671747 7.725776 5.769954 44 H 7.264295 2.101882 2.150719 12.353730 4.910881 45 H 4.092172 8.462250 10.132081 5.635999 7.099727 46 H 2.467986 5.925965 8.085012 5.652460 4.800946 47 H 5.842492 9.918334 11.772739 3.488053 8.900776 48 H 4.860680 7.885901 10.086363 3.488010 7.220023 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845118 4.493061 17 C 3.547197 3.661639 1.395470 3.582552 4.888083 18 C 3.670709 4.420339 5.879360 4.269417 2.216284 19 C 4.441564 4.372762 2.449539 4.858490 5.828235 20 C 4.721720 4.817096 2.436700 4.643151 6.143973 21 C 4.797850 2.528162 3.431139 6.003458 5.391953 22 C 3.914168 4.502748 6.160765 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164610 6.511824 24 C 4.939292 5.566525 7.018208 5.311178 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179348 26 C 6.158895 6.712933 8.315883 6.568159 4.720257 27 C 5.223219 5.816157 7.022156 5.362462 4.126419 28 C 7.353571 7.851424 9.420743 7.641891 5.971161 29 C 6.586489 7.097430 8.296153 6.629221 5.512085 30 C 7.536129 8.018112 9.411340 7.667374 6.300801 31 C 8.920026 9.355780 10.719828 8.979308 7.721008 32 H 1.095088 2.808348 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897963 4.203897 3.029691 35 H 2.159931 4.169752 3.512952 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010986 1.092027 2.722879 38 H 3.227088 2.448620 2.687790 3.764325 3.749626 39 H 3.732509 3.917608 2.133169 3.573581 4.907361 40 H 5.160207 5.044360 3.426037 5.651277 6.478722 41 H 5.602448 5.736747 3.423540 5.338562 6.998338 42 H 4.941578 2.861129 3.751496 6.230562 5.525950 43 H 4.949067 5.360523 7.157287 5.826015 3.494441 44 H 6.457825 4.456508 4.797958 7.242706 7.037473 45 H 6.334236 6.884704 8.582895 6.862499 4.839434 46 H 4.577706 5.205713 6.170113 4.620090 3.725573 47 H 8.291234 8.760344 10.408979 8.610937 6.866597 48 H 7.057949 7.533808 8.547118 6.969634 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632400 6.767388 0.000000 19 C 1.383851 2.789462 7.989870 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400271 4.187294 6.864890 4.128036 4.807168 22 C 6.649523 7.246362 1.368322 8.004914 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908633 7.745528 1.475054 9.256222 9.116742 25 C 4.532543 4.156450 7.381303 5.129668 4.788938 26 C 9.123757 9.106411 2.508176 10.485432 10.473443 27 C 8.096052 7.515084 2.483991 9.392809 8.887787 28 C 10.319323 10.100442 3.778965 11.672536 11.478994 29 C 9.419344 8.686439 3.763419 10.697822 10.046572 30 C 10.451219 9.912548 4.266728 11.768536 11.285602 31 C 11.805151 11.138217 5.704770 13.107083 12.500000 32 H 2.765457 3.843359 4.315227 3.984452 4.807875 33 H 4.122918 4.471166 3.654341 5.449174 5.722862 34 H 2.942333 4.211021 4.673946 4.230573 5.211019 35 H 4.556149 3.776733 4.068851 5.573179 4.937084 36 H 3.387580 2.956008 5.334728 4.162739 3.802221 37 H 4.577954 4.587849 4.291153 5.535410 5.539270 38 H 3.963754 2.855140 4.915681 5.014319 4.169085 39 H 3.354686 1.083650 6.547178 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333095 4.694743 7.089125 3.995677 5.206050 43 H 7.564741 8.281326 2.213398 8.911515 9.543468 44 H 5.406878 4.676011 8.122764 5.876331 5.191860 45 H 9.247607 9.498319 2.735502 10.612421 10.840037 46 H 7.326595 6.549366 2.672384 8.578589 7.911236 47 H 11.255775 11.134125 4.655525 12.617842 12.511305 48 H 9.758343 8.770118 4.633547 10.981284 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757413 8.824178 0.000000 24 C 7.927915 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218975 8.157937 0.000000 26 C 9.012345 3.023577 11.071412 1.401236 9.323909 27 C 8.091409 3.766468 9.712860 1.400757 7.972949 28 C 10.087398 4.405307 12.173984 2.421843 10.196554 29 C 9.271301 4.947955 10.947646 2.421763 8.973159 30 C 10.203620 5.203667 12.117463 2.791818 10.036485 31 C 11.465362 6.617549 13.394551 4.229877 11.154618 32 H 4.770389 4.231082 4.836004 5.697104 5.925029 33 H 3.246458 3.814676 6.102480 4.684929 3.888324 34 H 2.643254 4.438606 5.189349 5.964127 4.134463 35 H 6.320711 4.867877 5.699433 4.859997 6.509966 36 H 5.985837 5.798787 4.305955 6.373693 6.460861 37 H 6.875732 4.679307 5.931982 5.331526 7.535596 38 H 3.771414 5.620921 5.059967 5.619235 3.252219 39 H 4.683127 7.216715 3.372613 7.354120 4.242465 40 H 4.579179 8.521103 2.162894 9.984529 5.827213 41 H 5.644778 9.388117 2.141289 9.781820 5.304562 42 H 1.081180 6.856195 4.882311 8.266448 3.151920 43 H 7.552459 1.079887 9.794433 2.941807 8.485302 44 H 3.135258 8.549820 5.752523 8.770836 1.080467 45 H 9.158519 2.728224 11.316550 2.161789 9.692108 46 H 7.445149 4.029847 8.801548 2.146367 7.210322 47 H 10.962582 5.069660 13.168884 3.406335 11.133984 48 H 9.599579 5.890136 11.099448 3.406530 9.076028 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151105 8.075787 7.530082 8.391200 33 H 5.786693 4.960775 6.884735 6.204654 7.063455 34 H 6.995810 6.430014 8.227373 7.750933 8.559125 35 H 6.180106 4.658272 7.120043 5.841363 6.973951 36 H 7.649648 6.346157 8.706527 7.581230 8.675787 37 H 6.462081 5.534632 7.555419 6.775197 7.690910 38 H 6.958601 5.260834 7.820166 6.350020 7.554620 39 H 8.744958 6.944582 9.631057 8.024000 9.310142 40 H 11.155504 10.227890 12.390992 11.559732 12.575301 41 H 11.162995 9.422669 12.094954 10.502512 11.794144 42 H 9.281085 8.591606 10.435921 9.826318 10.682660 43 H 2.917277 4.303911 4.247983 5.302289 5.277676 44 H 9.943442 8.441824 10.715187 9.332914 10.435101 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388752 3.331482 0.000000 34 H 9.937613 2.564114 1.782712 0.000000 35 H 8.222541 3.061683 4.264275 4.697653 0.000000 36 H 9.960115 2.503628 4.746093 4.523803 1.777639 37 H 9.003515 2.488680 4.907942 4.832004 1.774800 38 H 8.734658 4.038609 2.564730 3.506022 3.447965 39 H 10.467097 4.296950 4.513386 4.671070 3.444022 40 H 13.940339 4.520145 6.127557 4.696905 6.459964 41 H 12.944500 5.781694 6.577699 6.218656 5.487891 42 H 11.991189 4.678798 3.637621 2.535338 6.706577 43 H 6.619906 5.167467 4.629948 5.200459 5.930459 44 H 11.464985 6.865115 4.777783 5.186223 7.124152 45 H 4.587563 6.826809 5.993579 7.001220 6.635697 46 H 4.601497 5.589836 4.455440 5.929159 3.817618 47 H 2.673790 8.951769 7.780631 9.068279 8.134863 48 H 2.673132 8.066136 6.689297 8.290396 6.069887 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088057 4.628131 2.393977 0.000000 40 H 4.983730 6.205692 5.989706 4.955669 0.000000 41 H 4.457556 6.227719 4.728975 2.502537 4.297242 42 H 6.207345 6.992180 4.582391 5.347775 4.209564 43 H 6.843345 5.656727 6.599100 8.271670 9.361430 44 H 7.147120 8.296638 3.769569 4.603988 6.602431 45 H 7.950011 6.661739 7.479967 9.249000 11.194650 46 H 5.529043 4.944581 4.338257 5.922147 9.465319 47 H 9.687204 8.461143 8.854970 10.690883 13.299189 48 H 7.836162 7.198820 6.441509 8.002400 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129701 0.000000 43 H 10.430329 7.506905 0.000000 44 H 5.508096 4.168238 9.338728 0.000000 45 H 11.601065 9.305357 2.268890 10.390939 0.000000 46 H 8.400467 8.012753 4.772822 7.647706 4.294946 47 H 13.148232 11.264320 4.704694 11.663048 2.461865 48 H 10.447007 10.245287 6.322070 9.321119 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865964714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 2354 2248. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000599 -0.000003170 -0.000001923 2 9 0.000000417 -0.000002423 -0.000000305 3 9 -0.000000171 0.000001271 0.000000245 4 8 -0.000000256 0.000001400 0.000000617 5 7 0.000000088 -0.000001151 0.000002888 6 7 0.000000276 -0.000000172 -0.000001448 7 7 -0.000000379 0.000000324 0.000003763 8 7 -0.000000089 -0.000001185 0.000005057 9 7 -0.000000354 0.000002776 -0.000000599 10 6 0.000000058 0.000000030 0.000000158 11 6 0.000000185 -0.000000445 -0.000001625 12 6 0.000000148 -0.000001459 0.000001404 13 6 0.000000017 0.000000362 0.000000239 14 6 0.000000010 0.000001031 -0.000002775 15 6 0.000000115 -0.000001109 -0.000001590 16 6 0.000000092 -0.000000908 0.000000007 17 6 -0.000000419 0.000001928 0.000000339 18 6 0.000000421 -0.000001119 -0.000001471 19 6 0.000000029 -0.000000608 -0.000000131 20 6 -0.000000399 0.000002237 0.000000517 21 6 -0.000000045 -0.000001942 0.000003810 22 6 0.000000549 -0.000002717 -0.000001946 23 6 -0.000000153 0.000000982 0.000000208 24 6 0.000000057 -0.000000322 -0.000001352 25 6 -0.000000241 -0.000000011 0.000005113 26 6 0.000000165 -0.000001146 -0.000001758 27 6 -0.000000140 0.000001309 -0.000000692 28 6 0.000000177 -0.000000359 -0.000001502 29 6 -0.000000335 0.000002139 -0.000000622 30 6 -0.000000136 0.000001283 -0.000000936 31 6 -0.000000317 0.000002076 -0.000000743 32 1 0.000000334 -0.000001433 -0.000001999 33 1 0.000000128 -0.000001417 0.000001573 34 1 0.000000329 -0.000002606 0.000000967 35 1 -0.000000156 0.000002015 -0.000002413 36 1 -0.000000072 0.000001484 -0.000002797 37 1 0.000000150 0.000000660 -0.000004042 38 1 -0.000000368 0.000001550 0.000001838 39 1 -0.000000479 0.000002902 0.000000667 40 1 0.000000280 -0.000001606 -0.000000260 41 1 -0.000000570 0.000003469 0.000000718 42 1 0.000000281 -0.000003170 0.000003290 43 1 0.000000686 -0.000003738 -0.000001891 44 1 -0.000000544 0.000001020 0.000006061 45 1 0.000000522 -0.000002409 -0.000002125 46 1 -0.000000258 0.000001979 -0.000000567 47 1 0.000000272 -0.000001006 -0.000001766 48 1 -0.000000508 0.000003404 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006061 RMS 0.000001655 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 0.000000043 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= 3.27D-11 DEPred=-3.94D-11 R=-8.30D-01 Trust test=-8.30D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.07640887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64965 0.35035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.81804 D7 1.30441 0.00000 -0.00000 0.00000 0.00000 1.30441 D8 3.02888 0.00000 0.00000 -0.00000 0.00000 3.02888 D9 0.01426 0.00000 -0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 -0.00000 0.00000 -1.02038 D11 1.05646 0.00000 0.00000 -0.00000 0.00000 1.05646 D12 3.12622 0.00000 0.00000 -0.00000 0.00000 3.12622 D13 1.96552 0.00000 0.00000 -0.00000 0.00000 1.96552 D14 -2.24082 0.00000 0.00000 -0.00000 0.00000 -2.24082 D15 -0.17106 0.00000 0.00000 -0.00000 0.00000 -0.17106 D16 -0.02011 -0.00000 0.00000 -0.00000 0.00000 -0.02011 D17 3.12830 0.00000 -0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 -0.00000 -0.00000 0.00000 -0.00000 -3.01893 D19 0.12949 0.00000 -0.00000 0.00000 -0.00000 0.12948 D20 -0.00435 0.00000 0.00000 -0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 -0.00000 0.00000 3.13943 D22 -0.00067 0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00302 D80 -3.13685 0.00000 -0.00000 0.00000 0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 -0.00000 -0.00000 0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 -0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 0.00000 0.00000 0.00000 0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 -0.00000 0.00000 0.00708 D89 -2.95582 0.00000 0.00001 0.00000 0.00001 -2.95580 D90 0.18589 0.00000 0.00001 0.00000 0.00001 0.18590 D91 0.19422 0.00000 0.00001 0.00000 0.00001 0.19424 D92 -2.94726 0.00000 0.00001 0.00000 0.00001 -2.94725 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 0.00000 3.13853 D97 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D98 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3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000008 0.000004 NO Predicted change in Energy=-8.544135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554376 2.612624 2 9 0 -3.554113 -0.918779 1.742595 3 9 0 -6.940532 -0.985286 -1.485681 4 8 0 -0.784110 0.303334 -1.225306 5 7 0 -2.199490 2.004266 0.782269 6 7 0 1.568155 -1.038734 0.239118 7 7 0 -1.991299 2.741577 -0.328041 8 7 0 -3.824390 3.467270 0.764440 9 7 0 8.693708 0.786742 -1.728525 10 6 0 -1.506141 -0.181075 -0.119011 11 6 0 -0.868126 -1.540050 0.288635 12 6 0 -1.384177 0.833181 1.043674 13 6 0 -2.976522 -0.397995 -0.489640 14 6 0 -0.782414 -2.491855 -0.907151 15 6 0 0.497507 -1.352339 0.898681 16 6 0 -3.934371 -0.761381 0.455040 17 6 0 -3.421647 -0.240887 -1.802849 18 6 0 2.667404 -0.934160 1.067758 19 6 0 -5.270290 -0.964704 0.156668 20 6 0 -4.753928 -0.436082 -2.156039 21 6 0 -3.301403 2.439503 1.411882 22 6 0 2.413738 -1.176003 2.390433 23 6 0 -5.653370 -0.794680 -1.165193 24 6 0 3.972004 -0.574264 0.481007 25 6 0 -2.989417 3.607827 -0.293986 26 6 0 5.156444 -0.667251 1.223919 27 6 0 4.031453 -0.129861 -0.846055 28 6 0 6.373273 -0.316064 0.661468 29 6 0 5.243965 0.222323 -1.419651 30 6 0 6.418309 0.131011 -0.664606 31 6 0 7.678727 0.494245 -1.254029 32 1 0 -1.521187 -1.971803 1.054350 33 1 0 -0.339223 1.142138 1.125843 34 1 0 -1.713639 0.407236 1.991270 35 1 0 -0.121851 -2.072989 -1.666959 36 1 0 -1.771665 -2.649982 -1.342625 37 1 0 -0.383956 -3.456932 -0.587181 38 1 0 -1.023636 1.239249 -1.343973 39 1 0 -2.696351 0.033162 -2.559910 40 1 0 -5.980226 -1.242372 0.925464 41 1 0 -5.096616 -0.315119 -3.176452 42 1 0 -3.668986 1.986784 2.322310 43 1 0 3.092687 -1.145332 3.229626 44 1 0 -3.111402 4.364573 -1.055474 45 1 0 5.134141 -1.028017 2.246475 46 1 0 3.114010 -0.062545 -1.418699 47 1 0 7.288003 -0.391171 1.238465 48 1 0 5.287314 0.568482 -2.446199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533253 4.239684 6.295226 0.000000 5 N 4.974389 3.361759 6.046363 2.987779 0.000000 6 N 2.561299 5.339706 8.681909 3.078772 4.873398 7 N 5.886101 4.486438 6.302741 2.864859 1.348984 8 N 7.043131 4.501918 5.882061 4.817974 2.186549 9 N 9.345893 12.843932 15.736217 9.503470 11.244919 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569191 2.875149 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953740 4.144640 6.366072 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982468 4.307452 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258029 9.941585 4.324637 5.692320 19 C 6.533484 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595009 21 C 5.818005 3.383976 5.776532 4.225487 1.341662 22 C 1.715563 6.008419 10.127339 5.048588 5.829423 23 C 7.477920 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638897 11.095956 5.128577 6.695290 25 C 7.008506 4.995669 6.174798 4.080491 2.086557 26 C 4.699586 8.729610 12.400803 6.498532 7.838483 27 C 4.972453 8.053839 11.023854 4.849860 6.784585 28 C 6.074763 10.004254 13.502426 7.427765 8.882048 29 C 6.290038 9.418498 12.244372 6.031751 7.964219 30 C 6.756563 10.312414 13.430522 7.226266 8.936945 31 C 8.190394 11.711238 14.695762 8.465039 10.198325 32 H 2.790085 2.390675 6.065828 3.303992 4.042678 33 H 3.267958 3.868240 7.411024 2.535629 2.078918 34 H 3.213931 2.281995 6.430297 3.349803 2.061125 35 H 4.399213 4.973700 6.907270 2.506105 5.190310 36 H 4.819708 3.961410 5.432206 3.116265 5.134222 37 H 3.893101 4.681878 7.064349 3.834962 5.915762 38 H 5.159786 4.537324 6.322840 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911813 40 H 6.950563 2.580395 2.608046 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426266 42 H 5.674314 2.965057 5.834124 4.872585 2.128720 43 H 2.451872 6.814876 11.087164 6.080675 6.626964 44 H 7.964911 5.994915 6.593050 4.683886 3.127289 45 H 4.425597 8.703538 12.638376 6.989381 8.069744 46 H 4.903155 7.429050 10.097017 3.920027 6.111403 47 H 6.776311 10.866647 14.499144 8.468265 9.795854 48 H 7.116034 9.895897 12.363536 6.198635 8.278690 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046955 2.253966 0.000000 9 N 7.614295 10.952265 13.042349 0.000000 10 C 3.211717 2.970011 4.411937 10.371312 0.000000 11 C 2.487817 4.469244 5.834308 10.045475 1.555652 12 C 3.587150 2.427380 3.601532 10.452320 1.547717 13 C 4.647120 3.294493 4.151128 11.795453 1.531810 14 C 2.991766 5.402368 6.896304 10.060851 2.546498 15 C 1.296017 4.945619 6.474986 8.868799 2.534197 16 C 5.513741 4.081600 4.241382 12.908641 2.561756 17 C 5.450166 3.621608 4.528091 12.159086 2.551089 18 C 1.380554 6.096131 7.849075 6.862728 4.403866 19 C 6.839342 4.972246 4.701320 14.199110 3.854723 20 C 6.787393 4.590339 4.962802 13.509885 3.842218 21 C 6.098041 2.198852 1.322498 12.509055 3.526192 22 C 2.315602 6.491678 7.944688 7.762487 4.759478 23 C 7.360847 5.159137 5.023233 14.444961 4.320940 24 C 2.460230 6.870979 8.786244 5.387843 5.524915 25 C 6.530406 1.322040 1.355434 12.104207 4.072654 26 C 3.739472 8.069629 9.897512 4.831486 6.813946 27 C 2.841037 6.692312 8.789045 4.832756 5.585353 28 C 4.877477 8.960712 10.877340 3.508941 7.919124 29 C 4.225324 7.738689 9.875980 3.509230 6.886096 30 C 5.070406 8.811915 10.866723 2.596025 7.949338 31 C 6.474458 9.970826 12.051339 1.157967 9.279338 32 H 3.328552 4.934365 5.913739 10.940660 2.140959 33 H 3.029947 2.720540 4.205144 9.479850 2.159224 34 H 3.991370 3.302339 3.914612 11.058651 2.200556 35 H 2.749351 5.335503 7.093304 9.268006 2.809224 36 H 4.031430 5.490585 6.787796 11.021979 2.768255 37 H 3.215771 6.408761 7.849079 10.085406 3.494241 38 H 3.796415 2.055597 4.153757 9.735472 1.936663 39 H 5.212440 3.579644 4.910893 11.445197 2.724058 40 H 7.582255 5.775349 5.182112 15.049429 4.715371 41 H 7.523889 5.205750 5.608535 13.909839 4.717778 42 H 6.396960 3.226252 2.154750 13.064668 3.916319 43 H 3.358377 7.322019 8.671746 7.725775 5.769954 44 H 7.264293 2.101882 2.150719 12.353724 4.910881 45 H 4.092170 8.462261 10.132092 5.636000 7.099730 46 H 2.467989 5.925945 8.084991 5.652460 4.800941 47 H 5.842491 9.918342 11.772746 3.488053 8.900778 48 H 4.860681 7.885883 10.086343 3.488010 7.220019 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860969 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845119 4.493060 17 C 3.547197 3.661639 1.395470 3.582552 4.888083 18 C 3.670709 4.420338 5.879360 4.269417 2.216284 19 C 4.441564 4.372761 2.449539 4.858491 5.828235 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797851 2.528162 3.431141 6.003459 5.391953 22 C 3.914168 4.502748 6.160765 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164611 6.511823 24 C 4.939292 5.566523 7.018208 5.311179 3.584967 25 C 5.598211 3.473441 4.010617 6.515593 6.179348 26 C 6.158894 6.712935 8.315883 6.568156 4.720256 27 C 5.223221 5.816148 7.022154 5.362468 4.126419 28 C 7.353570 7.851425 9.420744 7.641889 5.971161 29 C 6.586490 7.097421 8.296151 6.629227 5.512086 30 C 7.536129 8.018108 9.411340 7.667376 6.300801 31 C 8.920026 9.355776 10.719828 8.979311 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897962 4.203897 3.029690 35 H 2.159931 4.169752 3.512952 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764325 3.749627 39 H 3.732509 3.917608 2.133169 3.573581 4.907361 40 H 5.160207 5.044359 3.426037 5.651278 6.478721 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941579 2.861129 3.751498 6.230564 5.525950 43 H 4.949067 5.360523 7.157287 5.826015 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334234 6.884711 8.582896 6.862492 4.839433 46 H 4.577709 5.205698 6.170110 4.620102 3.725574 47 H 8.291233 8.760348 10.408981 8.610933 6.866596 48 H 7.057951 7.533796 8.547116 6.969643 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400273 4.187297 6.864888 4.128039 4.807170 22 C 6.649522 7.246363 1.368322 8.004913 8.520172 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908632 7.745528 1.475054 9.256221 9.116743 25 C 4.532544 4.156452 7.381302 5.129669 4.788939 26 C 9.123757 9.106413 2.508175 10.485431 10.473444 27 C 8.096050 7.515084 2.483990 9.392808 8.887787 28 C 10.319323 10.100443 3.778965 11.672536 11.478996 29 C 9.419341 8.686439 3.763419 10.697821 10.046573 30 C 10.451218 9.912549 4.266727 11.768535 11.285604 31 C 11.805150 11.138219 5.704769 13.107083 12.500002 32 H 2.765456 3.843358 4.315227 3.984451 4.807874 33 H 4.122918 4.471167 3.654339 5.449174 5.722862 34 H 2.942332 4.211020 4.673944 4.230573 5.211019 35 H 4.556150 3.776734 4.068852 5.573180 4.937085 36 H 3.387581 2.956008 5.334729 4.162741 3.802221 37 H 4.577955 4.587849 4.291154 5.535411 5.539270 38 H 3.963754 2.855141 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333097 4.694745 7.089122 3.995679 5.206053 43 H 7.564740 8.281326 2.213398 8.911514 9.543468 44 H 5.406879 4.676012 8.122764 5.876332 5.191862 45 H 9.247607 9.498321 2.735502 10.612421 10.840038 46 H 7.326591 6.549365 2.672384 8.578587 7.911236 47 H 11.255776 11.134127 4.655525 12.617842 12.511307 48 H 9.758340 8.770118 4.633547 10.981283 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757416 8.824178 0.000000 24 C 7.927911 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218976 8.157934 0.000000 26 C 9.012348 3.023577 11.071412 1.401236 9.323914 27 C 8.091396 3.766467 9.712860 1.400757 7.972936 28 C 10.087399 4.405307 12.173984 2.421843 10.196557 29 C 9.271288 4.947954 10.947646 2.421763 8.973146 30 C 10.203614 5.203666 12.117464 2.791818 10.036480 31 C 11.465355 6.617549 13.394552 4.229877 11.154612 32 H 4.770390 4.231082 4.836003 5.697104 5.925030 33 H 3.246457 3.814677 6.102480 4.684926 3.888324 34 H 2.643254 4.438605 5.189348 5.964124 4.134463 35 H 6.320713 4.867877 5.699434 4.859998 6.509967 36 H 5.985839 5.798787 4.305956 6.373694 6.460862 37 H 6.875733 4.679307 5.931982 5.331527 7.535596 38 H 3.771415 5.620922 5.059968 5.619235 3.252219 39 H 4.683129 7.216716 3.372613 7.354122 4.242467 40 H 4.579181 8.521101 2.162894 9.984528 5.827214 41 H 5.644781 9.388117 2.141289 9.781821 5.304564 42 H 1.081180 6.856193 4.882314 8.266444 3.151920 43 H 7.552458 1.079887 9.794432 2.941806 8.485302 44 H 3.135258 8.549821 5.752524 8.770834 1.080467 45 H 9.158528 2.728226 11.316550 2.161789 9.692120 46 H 7.445130 4.029845 8.801548 2.146367 7.210301 47 H 10.962587 5.069660 13.168885 3.406335 11.133992 48 H 9.599561 5.890135 11.099449 3.406530 9.076008 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151107 8.075786 7.530084 8.391200 33 H 5.786697 4.960764 6.884737 6.204643 7.063450 34 H 6.995812 6.430006 8.227374 7.750924 8.559121 35 H 6.180103 4.658280 7.120041 5.841370 6.973953 36 H 7.649645 6.346163 8.706525 7.581236 8.675789 37 H 6.462076 5.534642 7.555416 6.775206 7.690912 38 H 6.958606 5.260828 7.820169 6.350015 7.554619 39 H 8.744960 6.944583 9.631060 8.024001 9.310144 40 H 11.155503 10.227888 12.390991 11.559730 12.575300 41 H 11.162997 9.422671 12.094956 10.502514 11.794147 42 H 9.281087 8.591594 10.435922 9.826306 10.682653 43 H 2.917278 4.303909 4.247983 5.302287 5.277675 44 H 9.943448 8.441811 10.715191 9.332900 10.435096 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388747 3.331483 0.000000 34 H 9.937609 2.564114 1.782712 0.000000 35 H 8.222543 3.061683 4.264274 4.697653 0.000000 36 H 9.960117 2.503628 4.746093 4.523804 1.777639 37 H 9.003518 2.488680 4.907942 4.832004 1.774800 38 H 8.734657 4.038609 2.564730 3.506022 3.447965 39 H 10.467100 4.296949 4.513386 4.671070 3.444022 40 H 13.940338 4.520145 6.127557 4.696904 6.459965 41 H 12.944503 5.781693 6.577699 6.218656 5.487892 42 H 11.991183 4.678800 3.637620 2.535338 6.706578 43 H 6.619905 5.167467 4.629949 5.200458 5.930459 44 H 11.464979 6.865115 4.777783 5.186223 7.124152 45 H 4.587563 6.826807 5.993588 7.001226 6.635690 46 H 4.601497 5.589838 4.455421 5.929146 3.817632 47 H 2.673790 8.951767 7.780637 9.068282 8.134860 48 H 2.673132 8.066138 6.689282 8.290385 6.069897 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960514 4.799588 0.000000 39 H 3.088056 4.628131 2.393977 0.000000 40 H 4.983731 6.205692 5.989706 4.955669 0.000000 41 H 4.457556 6.227719 4.728976 2.502537 4.297242 42 H 6.207348 6.992181 4.582391 5.347777 4.209567 43 H 6.843345 5.656726 6.599101 8.271671 9.361428 44 H 7.147121 8.296638 3.769569 4.603989 6.602432 45 H 7.950004 6.661728 7.479975 9.249002 11.194649 46 H 5.529054 4.944598 4.338245 5.922147 9.465317 47 H 9.687200 8.461136 8.854976 10.690886 13.299189 48 H 7.836171 7.198834 6.441500 8.002400 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.430329 7.506903 0.000000 44 H 5.508098 4.168238 9.338729 0.000000 45 H 11.601066 9.305365 2.268894 10.390952 0.000000 46 H 8.400468 8.012735 4.772819 7.647684 4.294946 47 H 13.148234 11.264324 4.704695 11.663057 2.461865 48 H 10.447010 10.245270 6.322067 9.321097 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865922245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3371 2811. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000608 -0.000003142 -0.000001963 2 9 0.000000396 -0.000002430 -0.000000338 3 9 -0.000000208 0.000001265 0.000000233 4 8 -0.000000261 0.000001422 0.000000630 5 7 0.000000015 -0.000001145 0.000003003 6 7 0.000000109 -0.000000185 -0.000001467 7 7 -0.000000269 0.000000211 0.000003821 8 7 -0.000000126 -0.000001269 0.000005054 9 7 -0.000000366 0.000002759 -0.000000603 10 6 -0.000000010 -0.000000005 0.000000181 11 6 0.000000171 -0.000000440 -0.000001601 12 6 0.000000127 -0.000001403 0.000001397 13 6 -0.000000067 0.000000355 0.000000166 14 6 0.000000014 0.000001019 -0.000002793 15 6 0.000000261 -0.000001104 -0.000001610 16 6 0.000000126 -0.000000877 -0.000000054 17 6 -0.000000321 0.000001922 0.000000480 18 6 0.000000239 -0.000001121 -0.000001542 19 6 0.000000122 -0.000000617 -0.000000045 20 6 -0.000000396 0.000002251 0.000000488 21 6 0.000000069 -0.000001998 0.000003716 22 6 0.000000548 -0.000002782 -0.000001759 23 6 -0.000000170 0.000000976 0.000000195 24 6 0.000000123 -0.000000308 -0.000001353 25 6 -0.000000347 0.000000137 0.000005144 26 6 0.000000355 -0.000001095 -0.000001678 27 6 -0.000000124 0.000001325 -0.000000883 28 6 0.000000154 -0.000000288 -0.000001611 29 6 -0.000000155 0.000002088 -0.000000549 30 6 -0.000000075 0.000001297 -0.000001001 31 6 -0.000000515 0.000002040 -0.000000635 32 1 0.000000356 -0.000001424 -0.000002010 33 1 0.000000126 -0.000001429 0.000001569 34 1 0.000000348 -0.000002585 0.000000937 35 1 -0.000000162 0.000002009 -0.000002401 36 1 -0.000000057 0.000001486 -0.000002793 37 1 0.000000145 0.000000669 -0.000004044 38 1 -0.000000359 0.000001545 0.000001821 39 1 -0.000000488 0.000002908 0.000000668 40 1 0.000000265 -0.000001612 -0.000000267 41 1 -0.000000586 0.000003476 0.000000698 42 1 0.000000291 -0.000003138 0.000003243 43 1 0.000000707 -0.000003740 -0.000001875 44 1 -0.000000534 0.000001029 0.000006044 45 1 0.000000495 -0.000002366 -0.000002103 46 1 -0.000000278 0.000001933 -0.000000566 47 1 0.000000232 -0.000000965 -0.000001753 48 1 -0.000000527 0.000003346 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000033 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.77D-11 DEPred=-8.54D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.13422925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.111531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554383 2.612619 2 9 0 -3.554113 -0.918786 1.742592 3 9 0 -6.940532 -0.985275 -1.485685 4 8 0 -0.784110 0.303341 -1.225302 5 7 0 -2.199489 2.004263 0.782281 6 7 0 1.568155 -1.038735 0.239115 7 7 0 -1.991299 2.741580 -0.328025 8 7 0 -3.824396 3.467260 0.764453 9 7 0 8.693709 0.786737 -1.728528 10 6 0 -1.506140 -0.181074 -0.119010 11 6 0 -0.868125 -1.540051 0.288630 12 6 0 -1.384176 0.833178 1.043680 13 6 0 -2.976522 -0.397991 -0.489641 14 6 0 -0.782413 -2.491850 -0.907162 15 6 0 0.497507 -1.352342 0.898677 16 6 0 -3.934371 -0.761382 0.455038 17 6 0 -3.421646 -0.240876 -1.802849 18 6 0 2.667404 -0.934162 1.067756 19 6 0 -5.270290 -0.964701 0.156664 20 6 0 -4.753928 -0.436069 -2.156040 21 6 0 -3.301407 2.439492 1.411892 22 6 0 2.413737 -1.176009 2.390430 23 6 0 -5.653370 -0.794671 -1.165196 24 6 0 3.972004 -0.574266 0.481005 25 6 0 -2.989421 3.607826 -0.293970 26 6 0 5.156438 -0.667205 1.223933 27 6 0 4.031461 -0.129910 -0.846072 28 6 0 6.373267 -0.316020 0.661482 29 6 0 5.243972 0.222272 -1.419669 30 6 0 6.418310 0.131007 -0.664609 31 6 0 7.678728 0.494241 -1.254032 32 1 0 -1.521187 -1.971807 1.054342 33 1 0 -0.339222 1.142134 1.125848 34 1 0 -1.713637 0.407228 1.991274 35 1 0 -0.121848 -2.072981 -1.666966 36 1 0 -1.771664 -2.649973 -1.342637 37 1 0 -0.383956 -3.456929 -0.587196 38 1 0 -1.023636 1.239257 -1.343965 39 1 0 -2.696350 0.033177 -2.559908 40 1 0 -5.980227 -1.242373 0.925459 41 1 0 -5.096615 -0.315100 -3.176453 42 1 0 -3.668991 1.986767 2.322316 43 1 0 3.092686 -1.145343 3.229623 44 1 0 -3.111406 4.364576 -1.055454 45 1 0 5.134131 -1.027930 2.246504 46 1 0 3.114022 -0.062630 -1.418728 47 1 0 7.287993 -0.391090 1.238491 48 1 0 5.287326 0.568394 -2.446230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533251 4.239683 6.295226 0.000000 5 N 4.974385 3.361759 6.046362 2.987779 0.000000 6 N 2.561299 5.339707 8.681909 3.078772 4.873399 7 N 5.886097 4.486438 6.302740 2.864860 1.348984 8 N 7.043128 4.501912 5.882048 4.817971 2.186550 9 N 9.345894 12.843933 15.736215 9.503470 11.244923 10 C 3.802841 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350598 2.386869 3.818165 12 C 3.569188 2.875149 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953741 4.144641 6.366073 2.813238 5.007729 15 C 1.744948 4.161224 7.819484 2.982468 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754329 3.635549 18 C 2.535283 6.258028 9.941585 4.324636 5.692319 19 C 6.533484 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595009 21 C 5.818002 3.383970 5.776522 4.225485 1.341662 22 C 1.715563 6.008418 10.127339 5.048586 5.829420 23 C 7.477920 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638897 11.095956 5.128577 6.695290 25 C 7.008503 4.995666 6.174791 4.080490 2.086557 26 C 4.699586 8.729605 12.400802 6.498525 7.838461 27 C 4.972455 8.053846 11.023855 4.849870 6.784612 28 C 6.074763 10.004249 13.502424 7.427759 8.882030 29 C 6.290039 9.418504 12.244373 6.031759 7.964245 30 C 6.756564 10.312415 13.430522 7.226266 8.936948 31 C 8.190395 11.711239 14.695761 8.465039 10.198329 32 H 2.790085 2.390676 6.065829 3.303992 4.042678 33 H 3.267955 3.868241 7.411023 2.535628 2.078918 34 H 3.213927 2.281997 6.430298 3.349803 2.061125 35 H 4.399213 4.973701 6.907273 2.506105 5.190310 36 H 4.819709 3.961411 5.432208 3.116263 5.134221 37 H 3.893104 4.681877 7.064350 3.834962 5.915762 38 H 5.159784 4.537323 6.322839 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347515 3.911813 40 H 6.950563 2.580396 2.608045 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426265 42 H 5.674311 2.965049 5.834114 4.872583 2.128720 43 H 2.451872 6.814875 11.087164 6.080674 6.626961 44 H 7.964908 5.994911 6.593042 4.683885 3.127289 45 H 4.425597 8.703529 12.638375 6.989370 8.069704 46 H 4.903157 7.429063 10.097020 3.920048 6.111456 47 H 6.776310 10.866639 14.499141 8.468255 9.795823 48 H 7.116036 9.895908 12.363537 6.198649 8.278732 6 7 8 9 10 6 N 0.000000 7 N 5.223231 0.000000 8 N 7.046956 2.253966 0.000000 9 N 7.614294 10.952269 13.042358 0.000000 10 C 3.211718 2.970012 4.411933 10.371312 0.000000 11 C 2.487817 4.469244 5.834304 10.045473 1.555651 12 C 3.587150 2.427380 3.601532 10.452323 1.547717 13 C 4.647120 3.294493 4.151121 11.795452 1.531810 14 C 2.991765 5.402369 6.896299 10.060847 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513741 4.081600 4.241373 12.908641 2.561756 17 C 5.450166 3.621608 4.528081 12.159084 2.551089 18 C 1.380554 6.096130 7.849075 6.862728 4.403865 19 C 6.839343 4.972246 4.701308 14.199110 3.854723 20 C 6.787393 4.590338 4.962790 13.509883 3.842218 21 C 6.098042 2.198853 1.322498 12.509062 3.526189 22 C 2.315601 6.491675 7.944687 7.762489 4.759477 23 C 7.360848 5.159136 5.023220 14.444959 4.320940 24 C 2.460230 6.870979 8.786247 5.387843 5.524915 25 C 6.530407 1.322040 1.355434 12.104214 4.072652 26 C 3.739475 8.069605 9.897490 4.831486 6.813939 27 C 2.841033 6.692343 8.789079 4.832755 5.585361 28 C 4.877480 8.960692 10.877322 3.508941 7.919118 29 C 4.225321 7.738718 9.876013 3.509230 6.886104 30 C 5.070406 8.811918 10.866730 2.596025 7.949339 31 C 6.474457 9.970829 12.051348 1.157967 9.279338 32 H 3.328552 4.934365 5.913735 10.940659 2.140959 33 H 3.029947 2.720539 4.205146 9.479853 2.159224 34 H 3.991370 3.302339 3.914612 11.058652 2.200557 35 H 2.749349 5.335504 7.093301 9.268000 2.809225 36 H 4.031429 5.490585 6.787789 11.021974 2.768254 37 H 3.215772 6.408762 7.849074 10.085402 3.494241 38 H 3.796415 2.055598 4.153755 9.735473 1.936663 39 H 5.212441 3.579643 4.910885 11.445195 2.724058 40 H 7.582256 5.775348 5.182101 15.049429 4.715371 41 H 7.523889 5.205749 5.608522 13.909836 4.717778 42 H 6.396960 3.226252 2.154750 13.064676 3.916316 43 H 3.358377 7.322017 8.671746 7.725779 5.769953 44 H 7.264294 2.101882 2.150719 12.353732 4.910879 45 H 4.092176 8.462219 10.132048 5.635999 7.099719 46 H 2.467981 5.926005 8.085051 5.652460 4.800958 47 H 5.842494 9.918308 11.772712 3.488053 8.900769 48 H 4.860676 7.885931 10.086396 3.488009 7.220031 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860970 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845120 4.493060 17 C 3.547197 3.661639 1.395470 3.582554 4.888083 18 C 3.670709 4.420336 5.879359 4.269417 2.216285 19 C 4.441564 4.372762 2.449539 4.858492 5.828235 20 C 4.721721 4.817097 2.436700 4.643153 6.143974 21 C 4.797847 2.528162 3.431135 6.003455 5.391952 22 C 3.914168 4.502745 6.160764 4.777124 2.434822 23 C 5.056458 5.074942 2.789130 5.164612 6.511824 24 C 4.939292 5.566522 7.018208 5.311178 3.584967 25 C 5.598210 3.473440 4.010613 6.515591 6.179347 26 C 6.158897 6.712918 8.315879 6.568169 4.720259 27 C 5.223216 5.816169 7.022160 5.362450 4.126417 28 C 7.353573 7.851411 9.420740 7.641899 5.971163 29 C 6.586487 7.097439 8.296156 6.629211 5.512084 30 C 7.536129 8.018110 9.411340 7.667373 6.300801 31 C 8.920025 9.355778 10.719828 8.979307 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187527 2.640859 34 H 2.721357 1.089914 2.897964 4.203898 3.029688 35 H 2.159931 4.169752 3.512954 1.090458 2.735954 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697362 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687789 3.764325 3.749627 39 H 3.732509 3.917608 2.133169 3.573582 4.907362 40 H 5.160208 5.044360 3.426038 5.651280 6.478722 41 H 5.602448 5.736747 3.423540 5.338564 6.998339 42 H 4.941576 2.861129 3.751491 6.230559 5.525948 43 H 4.949067 5.360521 7.157286 5.826015 3.494440 44 H 6.457823 4.456507 4.797955 7.242704 7.037473 45 H 6.334242 6.884681 8.582890 6.862518 4.839438 46 H 4.577700 5.205738 6.170121 4.620066 3.725570 47 H 8.291237 8.760325 10.408974 8.610950 6.866599 48 H 7.057945 7.533825 8.547124 6.969616 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400266 4.187289 6.864888 4.128030 4.807162 22 C 6.649521 7.246362 1.368322 8.004913 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908632 7.745528 1.475054 9.256221 9.116743 25 C 4.532540 4.156446 7.381302 5.129663 4.788932 26 C 9.123754 9.106409 2.508176 10.485429 10.473442 27 C 8.096056 7.515087 2.483991 9.392812 8.887789 28 C 10.319320 10.100440 3.778965 11.672533 11.478994 29 C 9.419346 8.686442 3.763420 10.697824 10.046575 30 C 10.451219 9.912549 4.266728 11.768535 11.285603 31 C 11.805150 11.138218 5.704770 13.107083 12.500001 32 H 2.765457 3.843359 4.315227 3.984452 4.807875 33 H 4.122918 4.471166 3.654337 5.449174 5.722861 34 H 2.942334 4.211022 4.673942 4.230575 5.211020 35 H 4.556152 3.776736 4.068850 5.573182 4.937088 36 H 3.387582 2.956008 5.334729 4.162743 3.802222 37 H 4.577955 4.587850 4.291156 5.535411 5.539271 38 H 3.963754 2.855140 4.915681 5.014318 4.169084 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333088 4.694738 7.089122 3.995669 5.206044 43 H 7.564739 8.281326 2.213398 8.911513 9.543468 44 H 5.406875 4.676006 8.122764 5.876326 5.191854 45 H 9.247601 9.498317 2.735503 10.612417 10.840036 46 H 7.326602 6.549372 2.672384 8.578594 7.911240 47 H 11.255770 11.134122 4.655525 12.617838 12.511303 48 H 9.758348 8.770123 4.633547 10.981288 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757407 8.824177 0.000000 24 C 7.927913 2.536966 9.767619 0.000000 25 C 2.091005 7.699688 5.218969 8.157936 0.000000 26 C 9.012327 3.023575 11.071410 1.401236 9.323890 27 C 8.091426 3.766471 9.712862 1.400757 7.972971 28 C 10.087382 4.405306 12.173982 2.421843 10.196537 29 C 9.271317 4.947957 10.947648 2.421763 8.973179 30 C 10.203620 5.203668 12.117463 2.791819 10.036485 31 C 11.465362 6.617550 13.394551 4.229877 11.154619 32 H 4.770386 4.231082 4.836003 5.697104 5.925028 33 H 3.246459 3.814674 6.102480 4.684926 3.888325 34 H 2.643255 4.438601 5.189350 5.964123 4.134463 35 H 6.320710 4.867876 5.699437 4.859995 6.509966 36 H 5.985833 5.798788 4.305958 6.373693 6.460858 37 H 6.875729 4.679309 5.931983 5.331528 7.535594 38 H 3.771413 5.620920 5.059966 5.619235 3.252218 39 H 4.683123 7.216715 3.372613 7.354121 4.242462 40 H 4.579173 8.521101 2.162894 9.984529 5.827208 41 H 5.644772 9.388117 2.141289 9.781821 5.304557 42 H 1.081180 6.856192 4.882304 8.266446 3.151920 43 H 7.552457 1.079887 9.794431 2.941808 8.485301 44 H 3.135258 8.549819 5.752516 8.770836 1.080467 45 H 9.158487 2.728220 11.316548 2.161789 9.692075 46 H 7.445184 4.029851 8.801552 2.146367 7.210364 47 H 10.962557 5.069658 13.168882 3.406335 11.133956 48 H 9.599607 5.890139 11.099452 3.406530 9.076063 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151102 8.075790 7.530080 8.391200 33 H 5.786675 4.960790 6.884719 6.204665 7.063452 34 H 6.995795 6.430023 8.227360 7.750940 8.559122 35 H 6.180114 4.658258 7.120049 5.841350 6.973948 36 H 7.649657 6.346144 8.706534 7.581219 8.675785 37 H 6.462098 5.534616 7.555433 6.775183 7.690910 38 H 6.958592 5.260847 7.820158 6.350031 7.554621 39 H 8.744957 6.944586 9.631056 8.024003 9.310143 40 H 11.155501 10.227892 12.390989 11.559734 12.575301 41 H 11.162995 9.422671 12.094955 10.502514 11.794145 42 H 9.281067 8.591622 10.435906 9.826333 10.682659 43 H 2.917273 4.303916 4.247981 5.302294 5.277678 44 H 9.943423 8.441847 10.715170 9.332935 10.435102 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388749 3.331484 0.000000 34 H 9.937610 2.564115 1.782712 0.000000 35 H 8.222538 3.061683 4.264273 4.697653 0.000000 36 H 9.960112 2.503629 4.746092 4.523805 1.777639 37 H 9.003515 2.488680 4.907942 4.832004 1.774801 38 H 8.734659 4.038609 2.564729 3.506022 3.447966 39 H 10.467098 4.296950 4.513385 4.671071 3.444025 40 H 13.940339 4.520146 6.127557 4.696907 6.459967 41 H 12.944501 5.781694 6.577698 6.218657 5.487896 42 H 11.991189 4.678796 3.637623 2.535339 6.706575 43 H 6.619908 5.167467 4.629947 5.200454 5.930458 44 H 11.464986 6.865113 4.777783 5.186223 7.124151 45 H 4.587562 6.826816 5.993550 7.001196 6.635713 46 H 4.601496 5.589830 4.455471 5.929179 3.817589 47 H 2.673790 8.951772 7.780609 9.068259 8.134874 48 H 2.673132 8.066132 6.689318 8.290410 6.069867 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088056 4.628131 2.393976 0.000000 40 H 4.983733 6.205693 5.989705 4.955669 0.000000 41 H 4.457556 6.227720 4.728974 2.502537 4.297242 42 H 6.207342 6.992177 4.582390 5.347771 4.209556 43 H 6.843345 5.656728 6.599100 8.271670 9.361427 44 H 7.147117 8.296636 3.769568 4.603984 6.602426 45 H 7.950029 6.661769 7.479952 9.248999 11.194645 46 H 5.529020 4.944548 4.338284 5.922153 9.465324 47 H 9.687216 8.461164 8.854957 10.690881 13.299185 48 H 7.836143 7.198797 6.441528 8.002404 11.899786 41 42 43 44 45 41 H 0.000000 42 H 6.129695 0.000000 43 H 10.430329 7.506903 0.000000 44 H 5.508090 4.168238 9.338728 0.000000 45 H 11.601066 9.305326 2.268878 10.390905 0.000000 46 H 8.400470 8.012784 4.772828 7.647750 4.294946 47 H 13.148232 11.264296 4.704690 11.663020 2.461864 48 H 10.447010 10.245313 6.322076 9.321156 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868503117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3184 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000648 -0.000003173 -0.000001821 2 9 0.000000405 -0.000002425 -0.000000328 3 9 -0.000000237 0.000001270 0.000000210 4 8 -0.000000254 0.000001401 0.000000638 5 7 -0.000000136 -0.000001196 0.000002895 6 7 0.000000033 -0.000000238 -0.000001450 7 7 -0.000000340 0.000000306 0.000003880 8 7 -0.000000085 -0.000001216 0.000005165 9 7 -0.000000380 0.000002783 -0.000000577 10 6 0.000000005 0.000000058 0.000000149 11 6 0.000000196 -0.000000474 -0.000001588 12 6 0.000000202 -0.000001426 0.000001373 13 6 -0.000000078 0.000000314 0.000000359 14 6 0.000000004 0.000001078 -0.000002749 15 6 0.000000289 -0.000001028 -0.000001821 16 6 0.000000258 -0.000000856 -0.000000131 17 6 -0.000000397 0.000001920 0.000000397 18 6 0.000000426 -0.000001123 -0.000001442 19 6 -0.000000029 -0.000000613 -0.000000173 20 6 -0.000000309 0.000002269 0.000000464 21 6 0.000000097 -0.000001932 0.000003795 22 6 0.000000479 -0.000002729 -0.000001859 23 6 -0.000000138 0.000000943 0.000000360 24 6 0.000000105 -0.000000318 -0.000001353 25 6 -0.000000234 0.000000020 0.000004960 26 6 0.000000193 -0.000001165 -0.000001698 27 6 -0.000000156 0.000001321 -0.000000737 28 6 0.000000207 -0.000000326 -0.000001571 29 6 -0.000000317 0.000002153 -0.000000650 30 6 -0.000000114 0.000001282 -0.000000875 31 6 -0.000000279 0.000002053 -0.000000783 32 1 0.000000329 -0.000001440 -0.000002013 33 1 0.000000119 -0.000001407 0.000001605 34 1 0.000000321 -0.000002608 0.000000936 35 1 -0.000000168 0.000001999 -0.000002409 36 1 -0.000000070 0.000001480 -0.000002797 37 1 0.000000156 0.000000658 -0.000004047 38 1 -0.000000337 0.000001551 0.000001823 39 1 -0.000000508 0.000002893 0.000000661 40 1 0.000000291 -0.000001606 -0.000000257 41 1 -0.000000584 0.000003470 0.000000708 42 1 0.000000278 -0.000003182 0.000003242 43 1 0.000000694 -0.000003732 -0.000001888 44 1 -0.000000554 0.000001037 0.000006051 45 1 0.000000508 -0.000002404 -0.000002143 46 1 -0.000000283 0.000001971 -0.000000561 47 1 0.000000258 -0.000001003 -0.000001764 48 1 -0.000000514 0.000003393 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001654 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 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.50D-11 DEPred=-1.11D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.33200583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 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1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 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0.00001 0.00001 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00387 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.053762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554371 2.612626 2 9 0 -3.554114 -0.918778 1.742596 3 9 0 -6.940532 -0.985292 -1.485681 4 8 0 -0.784111 0.303332 -1.225307 5 7 0 -2.199491 2.004267 0.782265 6 7 0 1.568155 -1.038734 0.239118 7 7 0 -1.991302 2.741574 -0.328047 8 7 0 -3.824384 3.467278 0.764440 9 7 0 8.693707 0.786743 -1.728524 10 6 0 -1.506141 -0.181076 -0.119011 11 6 0 -0.868126 -1.540050 0.288637 12 6 0 -1.384178 0.833182 1.043672 13 6 0 -2.976522 -0.397996 -0.489641 14 6 0 -0.782414 -2.491857 -0.907148 15 6 0 0.497506 -1.352338 0.898682 16 6 0 -3.934371 -0.761382 0.455040 17 6 0 -3.421647 -0.240892 -1.802850 18 6 0 2.667404 -0.934159 1.067759 19 6 0 -5.270290 -0.964705 0.156668 20 6 0 -4.753928 -0.436088 -2.156040 21 6 0 -3.301399 2.439510 1.411883 22 6 0 2.413737 -1.175999 2.390434 23 6 0 -5.653370 -0.794684 -1.165193 24 6 0 3.972004 -0.574264 0.481007 25 6 0 -2.989416 3.607829 -0.293990 26 6 0 5.156445 -0.667266 1.223915 27 6 0 4.031451 -0.129844 -0.846049 28 6 0 6.373274 -0.316080 0.661463 29 6 0 5.243963 0.222340 -1.419645 30 6 0 6.418309 0.131012 -0.664605 31 6 0 7.678726 0.494246 -1.254028 32 1 0 -1.521188 -1.971802 1.054352 33 1 0 -0.339224 1.142139 1.125841 34 1 0 -1.713641 0.407238 1.991268 35 1 0 -0.121852 -2.072992 -1.666957 36 1 0 -1.771666 -2.649985 -1.342621 37 1 0 -0.383955 -3.456933 -0.587177 38 1 0 -1.023637 1.239247 -1.343976 39 1 0 -2.696351 0.033156 -2.559912 40 1 0 -5.980226 -1.242372 0.925465 41 1 0 -5.096615 -0.315128 -3.176454 42 1 0 -3.668980 1.986793 2.322312 43 1 0 3.092686 -1.145324 3.229627 44 1 0 -3.111401 4.364574 -1.055479 45 1 0 5.134144 -1.028045 2.246466 46 1 0 3.114006 -0.062517 -1.418689 47 1 0 7.288007 -0.391199 1.238456 48 1 0 5.287310 0.568511 -2.446189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533253 4.239684 6.295226 0.000000 5 N 4.974388 3.361760 6.046364 2.987779 0.000000 6 N 2.561299 5.339707 8.681909 3.078772 4.873399 7 N 5.886100 4.486437 6.302740 2.864858 1.348984 8 N 7.043129 4.501923 5.882075 4.817978 2.186549 9 N 9.345892 12.843932 15.736217 9.503470 11.244918 10 C 3.802842 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569191 2.875149 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827082 14 C 3.953740 4.144640 6.366071 2.813238 5.007729 15 C 1.744949 4.161225 7.819484 2.982468 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258029 9.941585 4.324637 5.692320 19 C 6.533484 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143967 4.595011 21 C 5.818003 3.383982 5.776542 4.225490 1.341662 22 C 1.715563 6.008419 10.127339 5.048588 5.829423 23 C 7.477920 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638897 11.095957 5.128577 6.695291 25 C 7.008505 4.995671 6.174804 4.080493 2.086557 26 C 4.699586 8.729612 12.400803 6.498535 7.838491 27 C 4.972453 8.053838 11.023853 4.849857 6.784576 28 C 6.074763 10.004256 13.502426 7.427768 8.882055 29 C 6.290037 9.418496 12.244372 6.031749 7.964212 30 C 6.756563 10.312414 13.430522 7.226266 8.936945 31 C 8.190394 11.711238 14.695762 8.465039 10.198325 32 H 2.790085 2.390675 6.065828 3.303992 4.042678 33 H 3.267956 3.868240 7.411024 2.535630 2.078918 34 H 3.213931 2.281994 6.430296 3.349802 2.061125 35 H 4.399214 4.973699 6.907268 2.506104 5.190309 36 H 4.819708 3.961409 5.432205 3.116266 5.134222 37 H 3.893101 4.681878 7.064349 3.834962 5.915762 38 H 5.159785 4.537324 6.322840 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347516 3.911815 40 H 6.950563 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674312 2.965065 5.834137 4.872588 2.128720 43 H 2.451873 6.814876 11.087164 6.080674 6.626963 44 H 7.964910 5.994916 6.593056 4.683888 3.127289 45 H 4.425598 8.703542 12.638376 6.989385 8.069758 46 H 4.903154 7.429046 10.097016 3.920020 6.111386 47 H 6.776311 10.866650 14.499144 8.468269 9.795865 48 H 7.116033 9.895895 12.363536 6.198631 8.278677 6 7 8 9 10 6 N 0.000000 7 N 5.223231 0.000000 8 N 7.046956 2.253966 0.000000 9 N 7.614295 10.952266 13.042344 0.000000 10 C 3.211718 2.970011 4.411941 10.371312 0.000000 11 C 2.487817 4.469243 5.834311 10.045475 1.555652 12 C 3.587150 2.427380 3.601532 10.452320 1.547717 13 C 4.647120 3.294492 4.151136 11.795453 1.531810 14 C 2.991766 5.402367 6.896309 10.060852 2.546497 15 C 1.296017 4.945619 6.474987 8.868798 2.534197 16 C 5.513741 4.081599 4.241390 12.908641 2.561756 17 C 5.450166 3.621607 4.528102 12.159086 2.551089 18 C 1.380554 6.096132 7.849074 6.862728 4.403866 19 C 6.839343 4.972245 4.701330 14.199111 3.854723 20 C 6.787393 4.590338 4.962814 13.509885 3.842218 21 C 6.098042 2.198852 1.322498 12.509051 3.526196 22 C 2.315602 6.491679 7.944686 7.762486 4.759478 23 C 7.360847 5.159136 5.023246 14.444961 4.320940 24 C 2.460230 6.870980 8.786243 5.387843 5.524915 25 C 6.530406 1.322039 1.355434 12.104205 4.072655 26 C 3.739471 8.069639 9.897518 4.831486 6.813948 27 C 2.841038 6.692304 8.789034 4.832755 5.585350 28 C 4.877477 8.960721 10.877345 3.508941 7.919126 29 C 4.225325 7.738681 9.875969 3.509230 6.886094 30 C 5.070406 8.811916 10.866720 2.596025 7.949338 31 C 6.474458 9.970826 12.051335 1.157967 9.279338 32 H 3.328552 4.934364 5.913742 10.940660 2.140959 33 H 3.029947 2.720541 4.205142 9.479850 2.159224 34 H 3.991372 3.302339 3.914612 11.058651 2.200556 35 H 2.749352 5.335502 7.093309 9.268008 2.809224 36 H 4.031430 5.490584 6.787803 11.021981 2.768255 37 H 3.215771 6.408760 7.849084 10.085406 3.494241 38 H 3.796415 2.055596 4.153760 9.735472 1.936663 39 H 5.212440 3.579643 4.910903 11.445197 2.724058 40 H 7.582255 5.775348 5.182122 15.049428 4.715371 41 H 7.523889 5.205749 5.608548 13.909839 4.717778 42 H 6.396960 3.226252 2.154750 13.064663 3.916324 43 H 3.358377 7.322019 8.671742 7.725773 5.769954 44 H 7.264294 2.101882 2.150719 12.353722 4.910883 45 H 4.092168 8.462277 10.132105 5.636000 7.099734 46 H 2.467992 5.925926 8.084972 5.652460 4.800935 47 H 5.842489 9.918355 11.772755 3.488053 8.900781 48 H 4.860683 7.885869 10.086326 3.488009 7.220015 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901757 3.061483 0.000000 15 C 1.507429 2.887604 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845118 4.493060 17 C 3.547196 3.661640 1.395470 3.582551 4.888082 18 C 3.670710 4.420338 5.879360 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858490 5.828235 20 C 4.721720 4.817097 2.436700 4.643150 6.143973 21 C 4.797854 2.528162 3.431148 6.003463 5.391954 22 C 3.914168 4.502748 6.160765 4.777124 2.434823 23 C 5.056457 5.074942 2.789130 5.164610 6.511823 24 C 4.939292 5.566523 7.018208 5.311180 3.584967 25 C 5.598213 3.473441 4.010621 6.515596 6.179348 26 C 6.158892 6.712942 8.315885 6.568151 4.720256 27 C 5.223222 5.816142 7.022153 5.362475 4.126420 28 C 7.353569 7.851430 9.420746 7.641886 5.971160 29 C 6.586492 7.097416 8.296150 6.629233 5.512087 30 C 7.536130 8.018108 9.411340 7.667377 6.300801 31 C 8.920026 9.355776 10.719828 8.979312 7.721007 32 H 1.095088 2.808348 2.641738 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640858 34 H 2.721356 1.089914 2.897961 4.203897 3.029690 35 H 2.159931 4.169751 3.512951 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227089 2.448620 2.687790 3.764325 3.749627 39 H 3.732508 3.917608 2.133169 3.573580 4.907361 40 H 5.160207 5.044359 3.426037 5.651277 6.478721 41 H 5.602447 5.736747 3.423540 5.338561 6.998338 42 H 4.941583 2.861129 3.751506 6.230569 5.525950 43 H 4.949067 5.360522 7.157286 5.826016 3.494441 44 H 6.457826 4.456508 4.797962 7.242709 7.037474 45 H 6.334231 6.884722 8.582899 6.862484 4.839431 46 H 4.577712 5.205685 6.170107 4.620114 3.725576 47 H 8.291231 8.760356 10.408983 8.610927 6.866595 48 H 7.057953 7.533787 8.547114 6.969652 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400281 4.187305 6.864887 4.128048 4.807180 22 C 6.649522 7.246362 1.368321 8.004913 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908632 7.745529 1.475054 9.256222 9.116743 25 C 4.532547 4.156457 7.381302 5.129673 4.788946 26 C 9.123759 9.106414 2.508175 10.485433 10.473445 27 C 8.096049 7.515083 2.483990 9.392807 8.887787 28 C 10.319325 10.100444 3.778964 11.672537 11.478997 29 C 9.419340 8.686439 3.763419 10.697820 10.046573 30 C 10.451218 9.912550 4.266727 11.768536 11.285604 31 C 11.805150 11.138219 5.704769 13.107083 12.500002 32 H 2.765456 3.843358 4.315227 3.984451 4.807873 33 H 4.122917 4.471168 3.654340 5.449174 5.722863 34 H 2.942331 4.211020 4.673946 4.230572 5.211018 35 H 4.556149 3.776732 4.068853 5.573179 4.937082 36 H 3.387580 2.956007 5.334729 4.162740 3.802220 37 H 4.577955 4.587848 4.291153 5.535411 5.539269 38 H 3.963754 2.855141 4.915683 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400266 1.083194 42 H 3.333107 4.694755 7.089120 3.995692 5.206064 43 H 7.564740 8.281326 2.213397 8.911514 9.543468 44 H 5.406882 4.676017 8.122764 5.876335 5.191868 45 H 9.247610 9.498322 2.735502 10.612422 10.840039 46 H 7.326588 6.549363 2.672384 8.578585 7.911235 47 H 11.255778 11.134128 4.655525 12.617844 12.511307 48 H 9.758338 8.770117 4.633547 10.981281 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757426 8.824177 0.000000 24 C 7.927910 2.536965 9.767619 0.000000 25 C 2.091005 7.699689 5.218982 8.157934 0.000000 26 C 9.012354 3.023578 11.071413 1.401236 9.323922 27 C 8.091386 3.766466 9.712859 1.400757 7.972926 28 C 10.087403 4.405308 12.173985 2.421843 10.196564 29 C 9.271278 4.947952 10.947646 2.421763 8.973136 30 C 10.203611 5.203666 12.117464 2.791818 10.036479 31 C 11.465352 6.617548 13.394552 4.229876 11.154611 32 H 4.770393 4.231081 4.836002 5.697104 5.925032 33 H 3.246455 3.814676 6.102481 4.684927 3.888324 34 H 2.643254 4.438606 5.189348 5.964125 4.134463 35 H 6.320716 4.867878 5.699432 4.860000 6.509968 36 H 5.985845 5.798787 4.305955 6.373695 6.460865 37 H 6.875737 4.679306 5.931982 5.331527 7.535599 38 H 3.771417 5.620922 5.059968 5.619235 3.252221 39 H 4.683137 7.216716 3.372613 7.354122 4.242472 40 H 4.579189 8.521101 2.162894 9.984528 5.827218 41 H 5.644791 9.388117 2.141289 9.781821 5.304571 42 H 1.081180 6.856190 4.882327 8.266441 3.151920 43 H 7.552454 1.079887 9.794432 2.941806 8.485300 44 H 3.135258 8.549820 5.752529 8.770835 1.080467 45 H 9.158540 2.728228 11.316551 2.161789 9.692134 46 H 7.445113 4.029844 8.801546 2.146367 7.210281 47 H 10.962596 5.069661 13.168886 3.406335 11.134004 48 H 9.599546 5.890133 11.099448 3.406530 9.075991 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151108 8.075785 7.530085 8.391200 33 H 5.786705 4.960756 6.884743 6.204636 7.063450 34 H 6.995818 6.430001 8.227379 7.750920 8.559122 35 H 6.180100 4.658288 7.120039 5.841377 6.973955 36 H 7.649641 6.346169 8.706522 7.581242 8.675790 37 H 6.462069 5.534650 7.555410 6.775213 7.690913 38 H 6.958611 5.260823 7.820174 6.350010 7.554620 39 H 8.744961 6.944582 9.631061 8.024001 9.310145 40 H 11.155504 10.227887 12.390992 11.559729 12.575300 41 H 11.162997 9.422670 12.094957 10.502514 11.794147 42 H 9.281091 8.591584 10.435924 9.826296 10.682649 43 H 2.917280 4.303907 4.247984 5.302285 5.277674 44 H 9.943457 8.441801 10.715199 9.332890 10.435095 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388747 3.331482 0.000000 34 H 9.937609 2.564114 1.782712 0.000000 35 H 8.222545 3.061683 4.264275 4.697653 0.000000 36 H 9.960118 2.503628 4.746093 4.523803 1.777639 37 H 9.003518 2.488680 4.907942 4.832004 1.774800 38 H 8.734658 4.038609 2.564731 3.506022 3.447965 39 H 10.467100 4.296949 4.513387 4.671069 3.444020 40 H 13.940338 4.520144 6.127556 4.696903 6.459964 41 H 12.944503 5.781693 6.577700 6.218655 5.487890 42 H 11.991178 4.678804 3.637617 2.535338 6.706582 43 H 6.619903 5.167467 4.629947 5.200458 5.930460 44 H 11.464978 6.865117 4.777783 5.186223 7.124154 45 H 4.587563 6.826803 5.993601 7.001237 6.635683 46 H 4.601497 5.589841 4.455405 5.929136 3.817647 47 H 2.673790 8.951765 7.780646 9.068290 8.134855 48 H 2.673132 8.066141 6.689271 8.290377 6.069908 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088056 4.628129 2.393978 0.000000 40 H 4.983730 6.205692 5.989706 4.955669 0.000000 41 H 4.457554 6.227717 4.728976 2.502537 4.297242 42 H 6.207354 6.992186 4.582394 5.347786 4.209579 43 H 6.843345 5.656727 6.599101 8.271670 9.361428 44 H 7.147124 8.296641 3.769571 4.603994 6.602435 45 H 7.949996 6.661715 7.479983 9.249003 11.194651 46 H 5.529066 4.944614 4.338232 5.922145 9.465315 47 H 9.687195 8.461126 8.854983 10.690888 13.299190 48 H 7.836181 7.198846 6.441492 8.002399 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430329 7.506898 0.000000 44 H 5.508105 4.168238 9.338727 0.000000 45 H 11.601066 9.305374 2.268900 10.390967 0.000000 46 H 8.400467 8.012719 4.772815 7.647664 4.294946 47 H 13.148235 11.264331 4.704697 11.663070 2.461866 48 H 10.447010 10.245256 6.322064 9.321080 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9863791186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3357 2938. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000583 -0.000003146 -0.000002073 2 9 0.000000383 -0.000002410 -0.000000379 3 9 -0.000000239 0.000001257 0.000000242 4 8 -0.000000265 0.000001412 0.000000648 5 7 0.000000006 -0.000001151 0.000003264 6 7 -0.000000136 -0.000000210 -0.000001437 7 7 -0.000000104 0.000000116 0.000003756 8 7 -0.000000085 -0.000001402 0.000005045 9 7 -0.000000528 0.000002701 -0.000000535 10 6 -0.000000074 -0.000000067 0.000000194 11 6 0.000000187 -0.000000416 -0.000001576 12 6 0.000000090 -0.000001410 0.000001393 13 6 -0.000000128 0.000000380 0.000000006 14 6 0.000000031 0.000001000 -0.000002832 15 6 0.000000541 -0.000001066 -0.000001598 16 6 0.000000107 -0.000000882 -0.000000037 17 6 -0.000000206 0.000001916 0.000000634 18 6 -0.000000063 -0.000001137 -0.000001778 19 6 0.000000254 -0.000000620 0.000000100 20 6 -0.000000416 0.000002249 0.000000474 21 6 0.000000076 -0.000001984 0.000003573 22 6 0.000000581 -0.000002852 -0.000001462 23 6 -0.000000194 0.000000998 0.000000077 24 6 0.000000287 -0.000000276 -0.000001321 25 6 -0.000000592 0.000000319 0.000005244 26 6 0.000000522 -0.000001106 -0.000001579 27 6 -0.000000195 0.000001370 -0.000001064 28 6 0.000000038 -0.000000371 -0.000001376 29 6 -0.000000249 0.000002080 -0.000000608 30 6 -0.000000269 0.000001260 -0.000000998 31 6 -0.000000012 0.000002209 -0.000000850 32 1 0.000000367 -0.000001414 -0.000002019 33 1 0.000000126 -0.000001434 0.000001545 34 1 0.000000371 -0.000002549 0.000000916 35 1 -0.000000180 0.000001997 -0.000002373 36 1 -0.000000036 0.000001488 -0.000002785 37 1 0.000000135 0.000000682 -0.000004048 38 1 -0.000000366 0.000001543 0.000001808 39 1 -0.000000499 0.000002907 0.000000673 40 1 0.000000233 -0.000001615 -0.000000273 41 1 -0.000000600 0.000003478 0.000000681 42 1 0.000000331 -0.000003085 0.000003186 43 1 0.000000749 -0.000003739 -0.000001844 44 1 -0.000000508 0.000001024 0.000006022 45 1 0.000000475 -0.000002343 -0.000002124 46 1 -0.000000286 0.000001907 -0.000000547 47 1 0.000000276 -0.000000948 -0.000001743 48 1 -0.000000521 0.000003342 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006022 RMS 0.000001654 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 0.000000062 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= -3.87D-11 DEPred=-2.05D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.21542931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 -0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89691 0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 -0.00000 0.00000 -0.00000 -0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02887 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 1.05646 -0.00000 0.00000 -0.00001 -0.00001 1.05646 D12 3.12623 -0.00000 0.00000 -0.00001 -0.00001 3.12622 D13 1.96553 -0.00000 0.00000 -0.00002 -0.00002 1.96551 D14 -2.24081 -0.00000 0.00000 -0.00002 -0.00002 -2.24083 D15 -0.17105 -0.00000 0.00000 -0.00002 -0.00002 -0.17107 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12948 0.00000 0.00000 0.00001 0.00001 0.12949 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92498 -0.00000 0.00000 0.00000 0.00000 -0.92498 D31 1.22746 0.00000 0.00000 0.00000 0.00000 1.22746 D32 -3.00605 -0.00000 0.00000 0.00000 0.00000 -3.00605 D33 -2.99103 -0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.83858 -0.00000 0.00000 0.00000 0.00000 -0.83858 D35 1.21109 -0.00000 0.00000 0.00000 0.00000 1.21109 D36 1.16895 -0.00000 0.00000 0.00000 0.00000 1.16896 D37 -2.96179 -0.00000 0.00000 0.00000 0.00000 -2.96179 D38 -0.91212 -0.00000 0.00000 0.00000 0.00000 -0.91212 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91229 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25989 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10201 -0.00000 0.00000 -0.00000 -0.00000 0.10201 D50 1.18381 -0.00000 0.00000 0.00000 0.00000 1.18382 D51 -1.95609 -0.00000 0.00000 -0.00000 -0.00000 -1.95609 D52 -0.93495 0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10697 -0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99399 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08676 -0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12774 D61 1.05449 -0.00000 0.00000 0.00000 0.00000 1.05449 D62 -1.03828 -0.00000 0.00000 0.00000 0.00000 -1.03828 D63 1.86203 -0.00000 0.00000 -0.00000 -0.00000 1.86203 D64 -1.28190 -0.00000 0.00000 0.00000 0.00000 -1.28190 D65 -2.25748 -0.00000 0.00000 -0.00000 -0.00000 -2.25748 D66 0.88178 -0.00000 0.00000 0.00000 0.00000 0.88178 D67 -0.17288 -0.00000 0.00000 -0.00000 -0.00000 -0.17288 D68 2.96638 0.00000 0.00000 0.00000 0.00000 2.96638 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 0.00000 0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95579 -0.00000 0.00000 -0.00008 -0.00008 -2.95586 D90 0.18591 -0.00000 0.00000 -0.00008 -0.00008 0.18584 D91 0.19425 -0.00000 0.00000 -0.00008 -0.00008 0.19417 D92 -2.94723 -0.00000 0.00000 -0.00008 -0.00008 -2.94731 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12011 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12404 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.403164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554392 2.612617 2 9 0 -3.554113 -0.918784 1.742592 3 9 0 -6.940533 -0.985266 -1.485685 4 8 0 -0.784109 0.303340 -1.225302 5 7 0 -2.199486 2.004261 0.782284 6 7 0 1.568154 -1.038738 0.239114 7 7 0 -1.991296 2.741579 -0.328021 8 7 0 -3.824394 3.467257 0.764457 9 7 0 8.693706 0.786745 -1.728527 10 6 0 -1.506139 -0.181075 -0.119010 11 6 0 -0.868126 -1.540053 0.288628 12 6 0 -1.384173 0.833175 1.043681 13 6 0 -2.976521 -0.397989 -0.489641 14 6 0 -0.782414 -2.491851 -0.907165 15 6 0 0.497506 -1.352347 0.898675 16 6 0 -3.934371 -0.761379 0.455037 17 6 0 -3.421645 -0.240874 -1.802849 18 6 0 2.667403 -0.934166 1.067755 19 6 0 -5.270290 -0.964696 0.156664 20 6 0 -4.753927 -0.436063 -2.156040 21 6 0 -3.301405 2.439489 1.411895 22 6 0 2.413737 -1.176018 2.390429 23 6 0 -5.653370 -0.794664 -1.165196 24 6 0 3.972004 -0.574267 0.481004 25 6 0 -2.989419 3.607825 -0.293965 26 6 0 5.156435 -0.667187 1.223939 27 6 0 4.031462 -0.129928 -0.846079 28 6 0 6.373263 -0.316000 0.661487 29 6 0 5.243973 0.222256 -1.419675 30 6 0 6.418308 0.131010 -0.664609 31 6 0 7.678726 0.494247 -1.254031 32 1 0 -1.521189 -1.971810 1.054340 33 1 0 -0.339219 1.142131 1.125848 34 1 0 -1.713633 0.407225 1.991275 35 1 0 -0.121849 -2.072982 -1.666968 36 1 0 -1.771666 -2.649972 -1.342641 37 1 0 -0.383960 -3.456931 -0.587200 38 1 0 -1.023634 1.239256 -1.343964 39 1 0 -2.696349 0.033178 -2.559908 40 1 0 -5.980228 -1.242366 0.925459 41 1 0 -5.096614 -0.315094 -3.176453 42 1 0 -3.668988 1.986762 2.322319 43 1 0 3.092685 -1.145354 3.229622 44 1 0 -3.111404 4.364575 -1.055449 45 1 0 5.134126 -1.027897 2.246514 46 1 0 3.114025 -0.062663 -1.418739 47 1 0 7.287987 -0.391054 1.238502 48 1 0 5.287328 0.568364 -2.446240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533252 4.239683 6.295225 0.000000 5 N 4.974386 3.361756 6.046360 2.987780 0.000000 6 N 2.561298 5.339706 8.681909 3.078771 4.873396 7 N 5.886099 4.486435 6.302738 2.864861 1.348984 8 N 7.043129 4.501906 5.882042 4.817971 2.186550 9 N 9.345895 12.843932 15.736214 9.503467 11.244917 10 C 3.802842 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569189 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953740 4.144643 6.366075 2.813238 5.007729 15 C 1.744948 4.161225 7.819485 2.982468 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281110 17 C 6.218361 3.612100 3.610718 2.754329 3.635549 18 C 2.535283 6.258028 9.941584 4.324635 5.692316 19 C 6.533484 2.337207 2.342529 4.862466 4.316937 20 C 7.371678 4.107543 2.352072 4.143966 4.595009 21 C 5.818003 3.383965 5.776518 4.225485 1.341662 22 C 1.715563 6.008419 10.127339 5.048586 5.829419 23 C 7.477920 3.588525 1.340086 4.991887 4.853450 24 C 3.981458 7.638896 11.095956 5.128575 6.695287 25 C 7.008505 4.995661 6.174786 4.080490 2.086557 26 C 4.699586 8.729602 12.400801 6.498520 7.838448 27 C 4.972456 8.053847 11.023854 4.849871 6.784618 28 C 6.074763 10.004246 13.502423 7.427754 8.882017 29 C 6.290040 9.418505 12.244372 6.031759 7.964248 30 C 6.756565 10.312414 13.430520 7.226263 8.936943 31 C 8.190396 11.711237 14.695759 8.465036 10.198323 32 H 2.790085 2.390677 6.065829 3.303992 4.042678 33 H 3.267958 3.868241 7.411023 2.535627 2.078918 34 H 3.213927 2.281997 6.430300 3.349802 2.061125 35 H 4.399211 4.973702 6.907275 2.506105 5.190311 36 H 4.819709 3.961413 5.432209 3.116262 5.134221 37 H 3.893102 4.681879 7.064351 3.834962 5.915762 38 H 5.159785 4.537322 6.322838 0.973340 2.547311 39 H 6.417853 4.489265 4.494917 2.347515 3.911814 40 H 6.950564 2.580396 2.608045 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773589 5.426265 42 H 5.674312 2.965043 5.834110 4.872582 2.128720 43 H 2.451872 6.814875 11.087164 6.080674 6.626962 44 H 7.964910 5.994907 6.593036 4.683886 3.127289 45 H 4.425596 8.703525 12.638375 6.989364 8.069686 46 H 4.903158 7.429066 10.097019 3.920053 6.111471 47 H 6.776310 10.866635 14.499140 8.468249 9.795806 48 H 7.116037 9.895909 12.363536 6.198651 8.278741 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046953 2.253966 0.000000 9 N 7.614295 10.952263 13.042352 0.000000 10 C 3.211716 2.970012 4.411932 10.371310 0.000000 11 C 2.487817 4.469245 5.834303 10.045474 1.555651 12 C 3.587147 2.427380 3.601532 10.452318 1.547717 13 C 4.647119 3.294493 4.151118 11.795450 1.531810 14 C 2.991766 5.402369 6.896298 10.060849 2.546498 15 C 1.296017 4.945620 6.474984 8.868799 2.534197 16 C 5.513741 4.081598 4.241367 12.908640 2.561756 17 C 5.450165 3.621608 4.528079 12.159081 2.551089 18 C 1.380554 6.096128 7.849073 6.862729 4.403864 19 C 6.839342 4.972243 4.701301 14.199108 3.854723 20 C 6.787392 4.590338 4.962786 13.509881 3.842218 21 C 6.098039 2.198852 1.322498 12.509056 3.526188 22 C 2.315602 6.491675 7.944687 7.762490 4.759477 23 C 7.360847 5.159134 5.023214 14.444957 4.320940 24 C 2.460231 6.870975 8.786244 5.387843 5.524913 25 C 6.530405 1.322040 1.355434 12.104208 4.072651 26 C 3.739477 8.069593 9.897476 4.831486 6.813935 27 C 2.841032 6.692350 8.789086 4.832756 5.585362 28 C 4.877481 8.960679 10.877309 3.508941 7.919114 29 C 4.225320 7.738722 9.876019 3.509230 6.886104 30 C 5.070406 8.811913 10.866725 2.596025 7.949336 31 C 6.474458 9.970823 12.051342 1.157967 9.279336 32 H 3.328552 4.934365 5.913732 10.940660 2.140959 33 H 3.029944 2.720539 4.205147 9.479847 2.159224 34 H 3.991366 3.302339 3.914612 11.058647 2.200557 35 H 2.749349 5.335505 7.093301 9.268001 2.809226 36 H 4.031429 5.490584 6.787786 11.021975 2.768254 37 H 3.215774 6.408762 7.849072 10.085407 3.494241 38 H 3.796414 2.055599 4.153756 9.735468 1.936663 39 H 5.212439 3.579645 4.910884 11.445192 2.724058 40 H 7.582256 5.775345 5.182093 15.049427 4.715371 41 H 7.523888 5.205748 5.608520 13.909834 4.717778 42 H 6.396957 3.226252 2.154750 13.064670 3.916314 43 H 3.358378 7.322018 8.671748 7.725780 5.769953 44 H 7.264293 2.101882 2.150719 12.353725 4.910878 45 H 4.092179 8.462200 10.132028 5.635999 7.099714 46 H 2.467977 5.926022 8.085069 5.652460 4.800962 47 H 5.842496 9.918290 11.772693 3.488053 8.900763 48 H 4.860675 7.885942 10.086409 3.488010 7.220032 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530747 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860970 2.489522 0.000000 16 C 3.167946 3.064737 1.393537 3.845121 4.493061 17 C 3.547197 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420333 5.879358 4.269418 2.216284 19 C 4.441565 4.372761 2.449539 4.858494 5.828235 20 C 4.721721 4.817097 2.436700 4.643153 6.143974 21 C 4.797846 2.528162 3.431133 6.003454 5.391951 22 C 3.914168 4.502744 6.160764 4.777124 2.434822 23 C 5.056458 5.074942 2.789130 5.164614 6.511824 24 C 4.939292 5.566519 7.018207 5.311179 3.584967 25 C 5.598209 3.473440 4.010611 6.515591 6.179347 26 C 6.158899 6.712908 8.315876 6.568175 4.720260 27 C 5.223215 5.816172 7.022160 5.362444 4.126417 28 C 7.353574 7.851401 9.420737 7.641905 5.971164 29 C 6.586485 7.097441 8.296155 6.629207 5.512084 30 C 7.536129 8.018105 9.411338 7.667375 6.300802 31 C 8.920025 9.355773 10.719826 8.979309 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187527 2.640859 34 H 2.721356 1.089914 2.897965 4.203898 3.029687 35 H 2.159930 4.169752 3.512955 1.090458 2.735953 36 H 2.170102 4.239929 2.692714 1.092365 3.443322 37 H 2.162385 4.697362 4.010987 1.092027 2.722881 38 H 3.227088 2.448620 2.687789 3.764324 3.749627 39 H 3.732508 3.917608 2.133168 3.573581 4.907361 40 H 5.160209 5.044360 3.426038 5.651282 6.478723 41 H 5.602448 5.736747 3.423539 5.338564 6.998339 42 H 4.941574 2.861129 3.751489 6.230557 5.525947 43 H 4.949067 5.360521 7.157286 5.826015 3.494440 44 H 6.457823 4.456507 4.797953 7.242704 7.037473 45 H 6.334245 6.884666 8.582886 6.862529 4.839440 46 H 4.577697 5.205749 6.170123 4.620054 3.725568 47 H 8.291239 8.760312 10.408970 8.610959 6.866600 48 H 7.057942 7.533831 8.547124 6.969609 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767387 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392056 8.106609 2.427897 0.000000 21 C 3.400261 4.187288 6.864885 4.128025 4.807160 22 C 6.649522 7.246361 1.368322 8.004913 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908631 7.745526 1.475054 9.256221 9.116741 25 C 4.532535 4.156445 7.381300 5.129657 4.788930 26 C 9.123751 9.106407 2.508177 10.485427 10.473441 27 C 8.096056 7.515086 2.483991 9.392812 8.887788 28 C 10.319317 10.100437 3.778966 11.672531 11.478992 29 C 9.419346 8.686441 3.763420 10.697823 10.046573 30 C 10.451217 9.912546 4.266728 11.768534 11.285601 31 C 11.805148 11.138215 5.704770 13.107081 12.499998 32 H 2.765458 3.843358 4.315227 3.984453 4.807875 33 H 4.122918 4.471165 3.654335 5.449174 5.722861 34 H 2.942335 4.211023 4.673938 4.230576 5.211022 35 H 4.556154 3.776737 4.068850 5.573184 4.937089 36 H 3.387584 2.956007 5.334729 4.162745 3.802222 37 H 4.577956 4.587849 4.291158 5.535412 5.539271 38 H 3.963753 2.855139 4.915679 5.014318 4.169083 39 H 3.354686 1.083650 6.547178 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333084 4.694737 7.089119 3.995664 5.206042 43 H 7.564739 8.281326 2.213399 8.911513 9.543468 44 H 5.406870 4.676004 8.122762 5.876320 5.191851 45 H 9.247598 9.498314 2.735504 10.612415 10.840035 46 H 7.326604 6.549373 2.672384 8.578595 7.911240 47 H 11.255767 11.134119 4.655526 12.617835 12.511301 48 H 9.758349 8.770122 4.633548 10.981288 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757403 8.824177 0.000000 24 C 7.927910 2.536967 9.767618 0.000000 25 C 2.091005 7.699688 5.218964 8.157933 0.000000 26 C 9.012314 3.023574 11.071409 1.401236 9.323877 27 C 8.091432 3.766473 9.712861 1.400757 7.972978 28 C 10.087370 4.405306 12.173980 2.421843 10.196524 29 C 9.271321 4.947959 10.947647 2.421763 8.973184 30 C 10.203615 5.203669 12.117462 2.791819 10.036481 31 C 11.465356 6.617551 13.394550 4.229877 11.154613 32 H 4.770385 4.231082 4.836004 5.697104 5.925027 33 H 3.246460 3.814674 6.102479 4.684921 3.888325 34 H 2.643255 4.438599 5.189352 5.964118 4.134463 35 H 6.320709 4.867875 5.699439 4.859996 6.509966 36 H 5.985832 5.798788 4.305959 6.373693 6.460856 37 H 6.875727 4.679310 5.931984 5.331531 7.535594 38 H 3.771414 5.620921 5.059965 5.619232 3.252219 39 H 4.683123 7.216714 3.372613 7.354119 4.242462 40 H 4.579167 8.521102 2.162894 9.984528 5.827202 41 H 5.644771 9.388116 2.141289 9.781820 5.304555 42 H 1.081180 6.856191 4.882301 8.266442 3.151920 43 H 7.552458 1.079888 9.794432 2.941809 8.485303 44 H 3.135258 8.549820 5.752511 8.770833 1.080467 45 H 9.158468 2.728218 11.316547 2.161790 9.692055 46 H 7.445199 4.029853 8.801552 2.146366 7.210383 47 H 10.962539 5.069657 13.168880 3.406335 11.133937 48 H 9.599617 5.890141 11.099451 3.406530 9.076076 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805987 6.151101 8.075791 7.530079 8.391200 33 H 5.786663 4.960794 6.884707 6.204667 7.063447 34 H 6.995784 6.430025 8.227349 7.750940 8.559117 35 H 6.180120 4.658251 7.120054 5.841345 6.973949 36 H 7.649663 6.346139 8.706539 7.581214 8.675786 37 H 6.462110 5.534610 7.555444 6.775180 7.690914 38 H 6.958584 5.260850 7.820149 6.350032 7.554617 39 H 8.744954 6.944584 9.631053 8.024001 9.310140 40 H 11.155500 10.227893 12.390988 11.559734 12.575300 41 H 11.162994 9.422670 12.094953 10.502512 11.794143 42 H 9.281055 8.591626 10.435894 9.826336 10.682654 43 H 2.917271 4.303920 4.247980 5.302297 5.277680 44 H 9.943410 8.441855 10.715156 9.332942 10.435097 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388744 3.331485 0.000000 34 H 9.937605 2.564115 1.782712 0.000000 35 H 8.222539 3.061683 4.264273 4.697653 0.000000 36 H 9.960113 2.503629 4.746091 4.523805 1.777639 37 H 9.003520 2.488679 4.907943 4.832004 1.774800 38 H 8.734654 4.038609 2.564728 3.506022 3.447966 39 H 10.467095 4.296949 4.513384 4.671071 3.444025 40 H 13.940338 4.520147 6.127557 4.696908 6.459969 41 H 12.944499 5.781694 6.577698 6.218659 5.487897 42 H 11.991184 4.678793 3.637624 2.535339 6.706574 43 H 6.619910 5.167467 4.629948 5.200452 5.930457 44 H 11.464980 6.865112 4.777783 5.186223 7.124152 45 H 4.587562 6.826820 5.993532 7.001181 6.635723 46 H 4.601497 5.589826 4.455485 5.929188 3.817575 47 H 2.673791 8.951775 7.780593 9.068246 8.134882 48 H 2.673132 8.066130 6.689324 8.290414 6.069858 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088054 4.628130 2.393976 0.000000 40 H 4.983736 6.205695 5.989704 4.955669 0.000000 41 H 4.457556 6.227719 4.728974 2.502537 4.297242 42 H 6.207340 6.992174 4.582390 5.347771 4.209551 43 H 6.843345 5.656728 6.599101 8.271670 9.361428 44 H 7.147115 8.296636 3.769569 4.603984 6.602419 45 H 7.950039 6.661787 7.479941 9.248996 11.194644 46 H 5.529008 4.944533 4.338295 5.922153 9.465326 47 H 9.687225 8.461180 8.854947 10.690878 13.299182 48 H 7.836135 7.198788 6.441533 8.002403 11.899787 41 42 43 44 45 41 H 0.000000 42 H 6.129694 0.000000 43 H 10.430329 7.506902 0.000000 44 H 5.508087 4.168238 9.338730 0.000000 45 H 11.601065 9.305307 2.268872 10.390885 0.000000 46 H 8.400469 8.012797 4.772833 7.647770 4.294946 47 H 13.148230 11.264279 4.704687 11.662999 2.461864 48 H 10.447008 10.245322 6.322080 9.321171 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870668567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3485. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000607 -0.000003175 -0.000001783 2 9 0.000000412 -0.000002446 -0.000000291 3 9 -0.000000199 0.000001272 0.000000212 4 8 -0.000000238 0.000001420 0.000000612 5 7 -0.000000072 -0.000001188 0.000002732 6 7 0.000000341 -0.000000184 -0.000001405 7 7 -0.000000461 0.000000366 0.000003908 8 7 -0.000000122 -0.000001092 0.000005118 9 7 -0.000000279 0.000002809 -0.000000626 10 6 0.000000045 0.000000096 0.000000156 11 6 0.000000176 -0.000000466 -0.000001601 12 6 0.000000225 -0.000001428 0.000001390 13 6 -0.000000019 0.000000307 0.000000445 14 6 -0.000000014 0.000001078 -0.000002716 15 6 -0.000000002 -0.000001099 -0.000001756 16 6 0.000000233 -0.000000860 -0.000000119 17 6 -0.000000461 0.000001926 0.000000287 18 6 0.000000729 -0.000001106 -0.000001296 19 6 -0.000000107 -0.000000614 -0.000000259 20 6 -0.000000330 0.000002263 0.000000468 21 6 0.000000098 -0.000001971 0.000003865 22 6 0.000000494 -0.000002651 -0.000002172 23 6 -0.000000124 0.000000937 0.000000430 24 6 -0.000000034 -0.000000340 -0.000001382 25 6 -0.000000091 -0.000000092 0.000004933 26 6 -0.000000000 -0.000001139 -0.000001822 27 6 -0.000000105 0.000001259 -0.000000529 28 6 0.000000263 -0.000000330 -0.000001584 29 6 -0.000000404 0.000002153 -0.000000653 30 6 -0.000000133 0.000001267 -0.000000834 31 6 -0.000000387 0.000002022 -0.000000738 32 1 0.000000322 -0.000001439 -0.000002010 33 1 0.000000111 -0.000001406 0.000001610 34 1 0.000000317 -0.000002631 0.000000956 35 1 -0.000000147 0.000002013 -0.000002441 36 1 -0.000000085 0.000001475 -0.000002802 37 1 0.000000165 0.000000642 -0.000004044 38 1 -0.000000347 0.000001537 0.000001842 39 1 -0.000000500 0.000002898 0.000000649 40 1 0.000000311 -0.000001605 -0.000000256 41 1 -0.000000573 0.000003468 0.000000720 42 1 0.000000240 -0.000003220 0.000003308 43 1 0.000000663 -0.000003731 -0.000001924 44 1 -0.000000567 0.000001034 0.000006071 45 1 0.000000533 -0.000002425 -0.000002126 46 1 -0.000000250 0.000001999 -0.000000569 47 1 0.000000262 -0.000001016 -0.000001778 48 1 -0.000000494 0.000003414 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000069 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= 1.46D-11 DEPred=-3.40D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-8.34829438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46198 0.53802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 0.00000 -0.00000 1.92533 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.286206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554381 2.612621 2 9 0 -3.554114 -0.918781 1.742594 3 9 0 -6.940533 -0.985280 -1.485683 4 8 0 -0.784110 0.303336 -1.225305 5 7 0 -2.199488 2.004264 0.782274 6 7 0 1.568154 -1.038736 0.239116 7 7 0 -1.991299 2.741577 -0.328035 8 7 0 -3.824388 3.467269 0.764448 9 7 0 8.693707 0.786745 -1.728525 10 6 0 -1.506140 -0.181076 -0.119011 11 6 0 -0.868126 -1.540052 0.288633 12 6 0 -1.384176 0.833179 1.043676 13 6 0 -2.976522 -0.397993 -0.489641 14 6 0 -0.782414 -2.491854 -0.907156 15 6 0 0.497506 -1.352342 0.898679 16 6 0 -3.934371 -0.761380 0.455039 17 6 0 -3.421646 -0.240884 -1.802850 18 6 0 2.667404 -0.934162 1.067757 19 6 0 -5.270290 -0.964701 0.156666 20 6 0 -4.753928 -0.436077 -2.156040 21 6 0 -3.301401 2.439501 1.411889 22 6 0 2.413737 -1.176008 2.390432 23 6 0 -5.653370 -0.794675 -1.165194 24 6 0 3.972004 -0.574265 0.481006 25 6 0 -2.989417 3.607827 -0.293978 26 6 0 5.156440 -0.667229 1.223926 27 6 0 4.031456 -0.129883 -0.846063 28 6 0 6.373269 -0.316042 0.661475 29 6 0 5.243967 0.222301 -1.419659 30 6 0 6.418308 0.131011 -0.664607 31 6 0 7.678726 0.494247 -1.254029 32 1 0 -1.521188 -1.971806 1.054346 33 1 0 -0.339222 1.142135 1.125844 34 1 0 -1.713637 0.407232 1.991271 35 1 0 -0.121851 -2.072988 -1.666963 36 1 0 -1.771666 -2.649980 -1.342630 37 1 0 -0.383958 -3.456932 -0.587187 38 1 0 -1.023635 1.239251 -1.343971 39 1 0 -2.696351 0.033166 -2.559910 40 1 0 -5.980227 -1.242369 0.925462 41 1 0 -5.096615 -0.315112 -3.176453 42 1 0 -3.668983 1.986780 2.322316 43 1 0 3.092686 -1.145339 3.229624 44 1 0 -3.111402 4.364575 -1.055465 45 1 0 5.134135 -1.027977 2.246488 46 1 0 3.114015 -0.062585 -1.418712 47 1 0 7.287997 -0.391131 1.238478 48 1 0 5.287318 0.568444 -2.446213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533253 4.239683 6.295226 0.000000 5 N 4.974387 3.361758 6.046362 2.987780 0.000000 6 N 2.561299 5.339706 8.681909 3.078771 4.873397 7 N 5.886100 4.486436 6.302739 2.864859 1.348984 8 N 7.043129 4.501915 5.882060 4.817975 2.186549 9 N 9.345893 12.843932 15.736216 9.503469 11.244917 10 C 3.802842 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569190 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953740 4.144641 6.366073 2.813238 5.007729 15 C 1.744948 4.161225 7.819484 2.982468 4.307451 16 C 5.222685 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258028 9.941585 4.324636 5.692318 19 C 6.533484 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595010 21 C 5.818003 3.383974 5.776532 4.225488 1.341662 22 C 1.715563 6.008419 10.127339 5.048587 5.829421 23 C 7.477920 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638896 11.095956 5.128576 6.695289 25 C 7.008505 4.995667 6.174796 4.080492 2.086557 26 C 4.699586 8.729607 12.400802 6.498528 7.838471 27 C 4.972454 8.053842 11.023854 4.849863 6.784595 28 C 6.074763 10.004251 13.502425 7.427761 8.882037 29 C 6.290039 9.418500 12.244372 6.031754 7.964228 30 C 6.756564 10.312414 13.430521 7.226265 8.936943 31 C 8.190395 11.711238 14.695761 8.465037 10.198323 32 H 2.790085 2.390676 6.065828 3.303992 4.042678 33 H 3.267957 3.868240 7.411023 2.535629 2.078918 34 H 3.213929 2.281995 6.430298 3.349802 2.061125 35 H 4.399213 4.973701 6.907271 2.506105 5.190310 36 H 4.819708 3.961411 5.432207 3.116264 5.134222 37 H 3.893102 4.681878 7.064350 3.834962 5.915762 38 H 5.159785 4.537323 6.322839 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347515 3.911815 40 H 6.950563 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674312 2.965055 5.834126 4.872586 2.128720 43 H 2.451872 6.814876 11.087164 6.080674 6.626962 44 H 7.964910 5.994912 6.593047 4.683887 3.127289 45 H 4.425597 8.703534 12.638375 6.989375 8.069724 46 H 4.903156 7.429055 10.097018 3.920035 6.111425 47 H 6.776310 10.866642 14.499142 8.468260 9.795837 48 H 7.116035 9.895901 12.363536 6.198640 8.278706 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046954 2.253966 0.000000 9 N 7.614295 10.952264 13.042347 0.000000 10 C 3.211717 2.970011 4.411937 10.371311 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587148 2.427380 3.601532 10.452318 1.547717 13 C 4.647120 3.294492 4.151128 11.795451 1.531810 14 C 2.991766 5.402368 6.896304 10.060851 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513741 4.081598 4.241380 12.908640 2.561756 17 C 5.450166 3.621608 4.528092 12.159084 2.551089 18 C 1.380554 6.096130 7.849073 6.862728 4.403865 19 C 6.839342 4.972244 4.701317 14.199109 3.854723 20 C 6.787393 4.590338 4.962802 13.509883 3.842218 21 C 6.098040 2.198852 1.322498 12.509053 3.526193 22 C 2.315602 6.491677 7.944686 7.762488 4.759478 23 C 7.360847 5.159135 5.023232 14.444959 4.320940 24 C 2.460231 6.870978 8.786242 5.387843 5.524914 25 C 6.530405 1.322040 1.355434 12.104206 4.072654 26 C 3.739474 8.069617 9.897498 4.831486 6.813942 27 C 2.841035 6.692325 8.789057 4.832756 5.585355 28 C 4.877479 8.960701 10.877327 3.508941 7.919120 29 C 4.225323 7.738700 9.875991 3.509230 6.886098 30 C 5.070406 8.811914 10.866721 2.596025 7.949337 31 C 6.474458 9.970824 12.051337 1.157967 9.279337 32 H 3.328552 4.934365 5.913738 10.940660 2.140959 33 H 3.029945 2.720540 4.205144 9.479848 2.159224 34 H 3.991369 3.302339 3.914612 11.058648 2.200556 35 H 2.749351 5.335503 7.093305 9.268005 2.809225 36 H 4.031430 5.490584 6.787796 11.021979 2.768255 37 H 3.215772 6.408761 7.849079 10.085407 3.494241 38 H 3.796414 2.055597 4.153759 9.735470 1.936663 39 H 5.212440 3.579644 4.910895 11.445195 2.724058 40 H 7.582256 5.775346 5.182109 15.049428 4.715371 41 H 7.523889 5.205749 5.608536 13.909837 4.717778 42 H 6.396958 3.226252 2.154750 13.064665 3.916320 43 H 3.358377 7.322019 8.671744 7.725776 5.769953 44 H 7.264293 2.101882 2.150719 12.353723 4.910881 45 H 4.092173 8.462241 10.132068 5.635999 7.099725 46 H 2.467985 5.925970 8.085016 5.652460 4.800947 47 H 5.842493 9.918325 11.772725 3.488053 8.900773 48 H 4.860679 7.885902 10.086363 3.488010 7.220023 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845120 4.493060 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420336 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858492 5.828235 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797850 2.528162 3.431142 6.003459 5.391953 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566521 7.018207 5.311180 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158896 6.712926 8.315881 6.568163 4.720258 27 C 5.223219 5.816155 7.022156 5.362461 4.126418 28 C 7.353572 7.851416 9.420742 7.641895 5.971162 29 C 6.586489 7.097427 8.296152 6.629221 5.512085 30 C 7.536129 8.018106 9.411339 7.667377 6.300801 31 C 8.920026 9.355774 10.719827 8.979311 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029689 35 H 2.159931 4.169752 3.512953 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764325 3.749627 39 H 3.732508 3.917608 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426037 5.651279 6.478722 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941579 2.861129 3.751499 6.230564 5.525949 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334237 6.884696 8.582893 6.862505 4.839435 46 H 4.577705 5.205714 6.170114 4.620086 3.725572 47 H 8.291235 8.760335 10.408977 8.610942 6.866597 48 H 7.057948 7.533806 8.547118 6.969633 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767388 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400272 4.187298 6.864886 4.128038 4.807171 22 C 6.649522 7.246362 1.368322 8.004913 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908631 7.745528 1.475054 9.256221 9.116742 25 C 4.532542 4.156452 7.381301 5.129666 4.788939 26 C 9.123755 9.106411 2.508176 10.485430 10.473443 27 C 8.096052 7.515084 2.483991 9.392809 8.887787 28 C 10.319321 10.100441 3.778965 11.672534 11.478994 29 C 9.419343 8.686440 3.763419 10.697821 10.046573 30 C 10.451217 9.912548 4.266728 11.768535 11.285603 31 C 11.805149 11.138217 5.704770 13.107082 12.500000 32 H 2.765457 3.843358 4.315227 3.984452 4.807874 33 H 4.122918 4.471167 3.654337 5.449174 5.722862 34 H 2.942333 4.211021 4.673942 4.230574 5.211020 35 H 4.556151 3.776734 4.068852 5.573181 4.937085 36 H 3.387582 2.956007 5.334729 4.162742 3.802221 37 H 4.577955 4.587849 4.291155 5.535412 5.539270 38 H 3.963754 2.855140 4.915681 5.014318 4.169084 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333097 4.694747 7.089119 3.995680 5.206055 43 H 7.564739 8.281326 2.213398 8.911513 9.543468 44 H 5.406876 4.676012 8.122763 5.876328 5.191860 45 H 9.247604 9.498319 2.735503 10.612419 10.840037 46 H 7.326595 6.549367 2.672384 8.578589 7.911237 47 H 11.255773 11.134124 4.655525 12.617840 12.511304 48 H 9.758343 8.770119 4.633547 10.981284 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757416 8.824177 0.000000 24 C 7.927909 2.536966 9.767619 0.000000 25 C 2.091005 7.699688 5.218974 8.157933 0.000000 26 C 9.012335 3.023576 11.071411 1.401236 9.323901 27 C 8.091407 3.766469 9.712860 1.400757 7.972950 28 C 10.087387 4.405307 12.173983 2.421843 10.196545 29 C 9.271297 4.947955 10.947646 2.421763 8.973158 30 C 10.203612 5.203667 12.117463 2.791818 10.036479 31 C 11.465353 6.617549 13.394551 4.229877 11.154611 32 H 4.770390 4.231082 4.836003 5.697104 5.925030 33 H 3.246457 3.814675 6.102480 4.684924 3.888325 34 H 2.643254 4.438602 5.189350 5.964122 4.134463 35 H 6.320713 4.867877 5.699435 4.859998 6.509968 36 H 5.985839 5.798788 4.305957 6.373694 6.460861 37 H 6.875733 4.679308 5.931983 5.331529 7.535597 38 H 3.771416 5.620922 5.059966 5.619234 3.252220 39 H 4.683131 7.216715 3.372613 7.354121 4.242468 40 H 4.579180 8.521101 2.162894 9.984528 5.827211 41 H 5.644782 9.388117 2.141289 9.781820 5.304564 42 H 1.081180 6.856190 4.882316 8.266441 3.151920 43 H 7.552455 1.079888 9.794432 2.941807 8.485301 44 H 3.135258 8.549820 5.752521 8.770834 1.080467 45 H 9.158506 2.728223 11.316549 2.161789 9.692097 46 H 7.445152 4.029848 8.801549 2.146367 7.210328 47 H 10.962568 5.069659 13.168883 3.406335 11.133972 48 H 9.599578 5.890137 11.099449 3.406530 9.076029 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805983 6.151105 8.075788 7.530082 8.391200 33 H 5.786685 4.960773 6.884726 6.204650 7.063448 34 H 6.995802 6.430011 8.227365 7.750929 8.559119 35 H 6.180109 4.658271 7.120046 5.841363 6.973953 36 H 7.649652 6.346156 8.706530 7.581230 8.675789 37 H 6.462088 5.534632 7.555426 6.775198 7.690914 38 H 6.958599 5.260835 7.820162 6.350020 7.554618 39 H 8.744958 6.944583 9.631057 8.024001 9.310143 40 H 11.155502 10.227889 12.390990 11.559731 12.575300 41 H 11.162996 9.422670 12.094955 10.502513 11.794145 42 H 9.281073 8.591603 10.435909 9.826314 10.682651 43 H 2.917276 4.303913 4.247982 5.302291 5.277677 44 H 9.943435 8.441826 10.715178 9.332913 10.435095 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388745 3.331483 0.000000 34 H 9.937607 2.564114 1.782712 0.000000 35 H 8.222543 3.061683 4.264274 4.697653 0.000000 36 H 9.960117 2.503628 4.746092 4.523804 1.777639 37 H 9.003520 2.488680 4.907942 4.832004 1.774800 38 H 8.734656 4.038609 2.564730 3.506022 3.447965 39 H 10.467098 4.296949 4.513386 4.671070 3.444022 40 H 13.940338 4.520146 6.127557 4.696905 6.459966 41 H 12.944501 5.781693 6.577699 6.218657 5.487893 42 H 11.991180 4.678800 3.637620 2.535338 6.706579 43 H 6.619906 5.167467 4.629948 5.200455 5.930459 44 H 11.464978 6.865115 4.777783 5.186223 7.124153 45 H 4.587562 6.826811 5.993569 7.001210 6.635702 46 H 4.601497 5.589834 4.455441 5.929159 3.817614 47 H 2.673790 8.951770 7.780621 9.068269 8.134868 48 H 2.673132 8.066136 6.689295 8.290394 6.069885 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799588 0.000000 39 H 3.088055 4.628130 2.393977 0.000000 40 H 4.983733 6.205693 5.989705 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207348 6.992181 4.582392 5.347780 4.209567 43 H 6.843345 5.656727 6.599101 8.271670 9.361427 44 H 7.147120 8.296639 3.769570 4.603990 6.602427 45 H 7.950016 6.661749 7.479964 9.249000 11.194647 46 H 5.529039 4.944577 4.338261 5.922149 9.465320 47 H 9.687209 8.461151 8.854966 10.690883 13.299187 48 H 7.836160 7.198819 6.441510 8.002401 11.899782 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.430329 7.506899 0.000000 44 H 5.508097 4.168238 9.338728 0.000000 45 H 11.601066 9.305342 2.268887 10.390929 0.000000 46 H 8.400468 8.012755 4.772823 7.647712 4.294946 47 H 13.148233 11.264306 4.704693 11.663037 2.461865 48 H 10.447009 10.245285 6.322072 9.321121 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866896576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2460 748. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000635 -0.000003165 -0.000001883 2 9 0.000000406 -0.000002426 -0.000000314 3 9 -0.000000201 0.000001266 0.000000236 4 8 -0.000000256 0.000001414 0.000000626 5 7 -0.000000001 -0.000001121 0.000002927 6 7 0.000000217 -0.000000171 -0.000001485 7 7 -0.000000305 0.000000240 0.000003857 8 7 -0.000000154 -0.000001224 0.000005098 9 7 -0.000000378 0.000002763 -0.000000594 10 6 -0.000000008 0.000000036 0.000000165 11 6 0.000000141 -0.000000453 -0.000001652 12 6 0.000000121 -0.000001386 0.000001401 13 6 -0.000000043 0.000000348 0.000000189 14 6 0.000000012 0.000001023 -0.000002789 15 6 0.000000260 -0.000001083 -0.000001621 16 6 0.000000114 -0.000000887 -0.000000054 17 6 -0.000000354 0.000001921 0.000000439 18 6 0.000000260 -0.000001131 -0.000001504 19 6 0.000000080 -0.000000614 -0.000000087 20 6 -0.000000385 0.000002246 0.000000507 21 6 0.000000084 -0.000002026 0.000003759 22 6 0.000000539 -0.000002754 -0.000001835 23 6 -0.000000145 0.000000976 0.000000217 24 6 0.000000142 -0.000000311 -0.000001333 25 6 -0.000000261 0.000000060 0.000005065 26 6 0.000000232 -0.000001137 -0.000001707 27 6 -0.000000172 0.000001312 -0.000000774 28 6 0.000000142 -0.000000353 -0.000001486 29 6 -0.000000279 0.000002126 -0.000000628 30 6 -0.000000084 0.000001300 -0.000000986 31 6 -0.000000352 0.000002073 -0.000000719 32 1 0.000000335 -0.000001434 -0.000001990 33 1 0.000000136 -0.000001429 0.000001573 34 1 0.000000341 -0.000002602 0.000000953 35 1 -0.000000159 0.000002014 -0.000002402 36 1 -0.000000061 0.000001487 -0.000002788 37 1 0.000000150 0.000000667 -0.000004038 38 1 -0.000000358 0.000001542 0.000001827 39 1 -0.000000494 0.000002902 0.000000670 40 1 0.000000273 -0.000001609 -0.000000264 41 1 -0.000000582 0.000003473 0.000000706 42 1 0.000000280 -0.000003146 0.000003253 43 1 0.000000679 -0.000003738 -0.000001904 44 1 -0.000000547 0.000001040 0.000006041 45 1 0.000000510 -0.000002374 -0.000002142 46 1 -0.000000265 0.000001953 -0.000000564 47 1 0.000000268 -0.000000981 -0.000001759 48 1 -0.000000513 0.000003375 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000013 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= 1.05D-11 DEPred=-3.29D-11 R=-3.18D-01 Trust test=-3.18D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.65584483D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 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-0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 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2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 -0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 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0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.220349D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554381 2.612621 2 9 0 -3.554113 -0.918778 1.742595 3 9 0 -6.940533 -0.985282 -1.485680 4 8 0 -0.784110 0.303334 -1.225307 5 7 0 -2.199488 2.004265 0.782271 6 7 0 1.568154 -1.038736 0.239116 7 7 0 -1.991299 2.741576 -0.328039 8 7 0 -3.824386 3.467271 0.764446 9 7 0 8.693706 0.786747 -1.728523 10 6 0 -1.506140 -0.181076 -0.119012 11 6 0 -0.868126 -1.540052 0.288633 12 6 0 -1.384175 0.833179 1.043674 13 6 0 -2.976522 -0.397994 -0.489641 14 6 0 -0.782415 -2.491855 -0.907155 15 6 0 0.497506 -1.352342 0.898679 16 6 0 -3.934371 -0.761380 0.455040 17 6 0 -3.421647 -0.240887 -1.802850 18 6 0 2.667403 -0.934162 1.067757 19 6 0 -5.270290 -0.964701 0.156668 20 6 0 -4.753929 -0.436080 -2.156039 21 6 0 -3.301399 2.439503 1.411887 22 6 0 2.413737 -1.176008 2.390432 23 6 0 -5.653371 -0.794677 -1.165192 24 6 0 3.972003 -0.574265 0.481006 25 6 0 -2.989416 3.607827 -0.293982 26 6 0 5.156441 -0.667237 1.223924 27 6 0 4.031455 -0.129874 -0.846059 28 6 0 6.373270 -0.316050 0.661473 29 6 0 5.243966 0.222311 -1.419655 30 6 0 6.418308 0.131013 -0.664605 31 6 0 7.678726 0.494249 -1.254028 32 1 0 -1.521188 -1.971805 1.054347 33 1 0 -0.339221 1.142135 1.125842 34 1 0 -1.713636 0.407233 1.991269 35 1 0 -0.121851 -2.072990 -1.666962 36 1 0 -1.771666 -2.649981 -1.342629 37 1 0 -0.383958 -3.456933 -0.587186 38 1 0 -1.023636 1.239249 -1.343973 39 1 0 -2.696352 0.033162 -2.559911 40 1 0 -5.980227 -1.242368 0.925465 41 1 0 -5.096616 -0.315117 -3.176452 42 1 0 -3.668980 1.986783 2.322315 43 1 0 3.092686 -1.145338 3.229624 44 1 0 -3.111402 4.364574 -1.055469 45 1 0 5.134137 -1.027992 2.246484 46 1 0 3.114013 -0.062570 -1.418707 47 1 0 7.287999 -0.391145 1.238474 48 1 0 5.287317 0.568460 -2.446207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533254 4.239684 6.295226 0.000000 5 N 4.974388 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339706 8.681909 3.078772 4.873397 7 N 5.886101 4.486436 6.302739 2.864859 1.348984 8 N 7.043130 4.501916 5.882063 4.817976 2.186549 9 N 9.345893 12.843931 15.736217 9.503469 11.244915 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569191 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953739 4.144642 6.366073 2.813238 5.007729 15 C 1.744948 4.161225 7.819484 2.982468 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258028 9.941585 4.324637 5.692318 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595010 21 C 5.818004 3.383975 5.776534 4.225488 1.341662 22 C 1.715563 6.008418 10.127338 5.048588 5.829421 23 C 7.477919 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638896 11.095956 5.128577 6.695288 25 C 7.008506 4.995667 6.174797 4.080492 2.086557 26 C 4.699586 8.729607 12.400802 6.498530 7.838474 27 C 4.972454 8.053840 11.023854 4.849862 6.784589 28 C 6.074763 10.004251 13.502425 7.427763 8.882039 29 C 6.290038 9.418498 12.244373 6.031753 7.964223 30 C 6.756563 10.312413 13.430522 7.226265 8.936942 31 C 8.190395 11.711237 14.695762 8.465038 10.198321 32 H 2.790085 2.390676 6.065828 3.303992 4.042678 33 H 3.267958 3.868240 7.411024 2.535629 2.078918 34 H 3.213930 2.281995 6.430298 3.349802 2.061125 35 H 4.399213 4.973701 6.907271 2.506105 5.190310 36 H 4.819708 3.961412 5.432207 3.116264 5.134222 37 H 3.893101 4.681879 7.064350 3.834962 5.915762 38 H 5.159787 4.537323 6.322839 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911815 40 H 6.950562 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674312 2.965056 5.834129 4.872586 2.128720 43 H 2.451872 6.814875 11.087164 6.080675 6.626963 44 H 7.964911 5.994912 6.593048 4.683887 3.127289 45 H 4.425597 8.703535 12.638375 6.989378 8.069730 46 H 4.903155 7.429053 10.097018 3.920032 6.111415 47 H 6.776310 10.866643 14.499143 8.468262 9.795842 48 H 7.116035 9.895899 12.363537 6.198638 8.278698 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046954 2.253966 0.000000 9 N 7.614295 10.952262 13.042344 0.000000 10 C 3.211717 2.970011 4.411938 10.371310 0.000000 11 C 2.487817 4.469244 5.834308 10.045474 1.555652 12 C 3.587148 2.427380 3.601532 10.452317 1.547717 13 C 4.647120 3.294492 4.151130 11.795451 1.531810 14 C 2.991767 5.402368 6.896305 10.060852 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513741 4.081598 4.241381 12.908640 2.561756 17 C 5.450166 3.621608 4.528095 12.159085 2.551089 18 C 1.380554 6.096130 7.849072 6.862728 4.403865 19 C 6.839342 4.972244 4.701320 14.199110 3.854723 20 C 6.787393 4.590338 4.962805 13.509884 3.842218 21 C 6.098040 2.198853 1.322498 12.509050 3.526193 22 C 2.315602 6.491678 7.944686 7.762488 4.759478 23 C 7.360847 5.159135 5.023235 14.444960 4.320940 24 C 2.460231 6.870977 8.786241 5.387843 5.524914 25 C 6.530405 1.322040 1.355434 12.104203 4.072654 26 C 3.739473 8.069621 9.897501 4.831486 6.813943 27 C 2.841036 6.692319 8.789050 4.832756 5.585354 28 C 4.877478 8.960704 10.877329 3.508941 7.919121 29 C 4.225323 7.738694 9.875984 3.509230 6.886097 30 C 5.070406 8.811913 10.866719 2.596025 7.949337 31 C 6.474458 9.970823 12.051335 1.157967 9.279337 32 H 3.328552 4.934365 5.913739 10.940660 2.140959 33 H 3.029944 2.720541 4.205144 9.479846 2.159224 34 H 3.991368 3.302339 3.914612 11.058647 2.200556 35 H 2.749352 5.335503 7.093306 9.268006 2.809225 36 H 4.031430 5.490584 6.787797 11.021980 2.768255 37 H 3.215773 6.408761 7.849080 10.085408 3.494241 38 H 3.796415 2.055597 4.153759 9.735470 1.936663 39 H 5.212440 3.579644 4.910897 11.445196 2.724058 40 H 7.582255 5.775346 5.182111 15.049428 4.715371 41 H 7.523889 5.205749 5.608539 13.909839 4.717778 42 H 6.396957 3.226252 2.154750 13.064662 3.916321 43 H 3.358377 7.322020 8.671744 7.725776 5.769954 44 H 7.264293 2.101882 2.150719 12.353721 4.910881 45 H 4.092172 8.462248 10.132075 5.635999 7.099726 46 H 2.467986 5.925960 8.085005 5.652460 4.800944 47 H 5.842492 9.918330 11.772730 3.488053 8.900774 48 H 4.860680 7.885893 10.086353 3.488010 7.220021 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845120 4.493060 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420335 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858492 5.828235 20 C 4.721720 4.817097 2.436700 4.643151 6.143973 21 C 4.797851 2.528162 3.431143 6.003460 5.391952 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566520 7.018208 5.311180 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158895 6.712928 8.315882 6.568161 4.720257 27 C 5.223220 5.816151 7.022155 5.362465 4.126419 28 C 7.353571 7.851418 9.420743 7.641894 5.971161 29 C 6.586490 7.097423 8.296152 6.629225 5.512085 30 C 7.536130 8.018105 9.411339 7.667377 6.300801 31 C 8.920026 9.355773 10.719827 8.979312 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029688 35 H 2.159931 4.169751 3.512953 1.090458 2.735955 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764324 3.749627 39 H 3.732508 3.917609 2.133169 3.573580 4.907361 40 H 5.160207 5.044359 3.426037 5.651280 6.478722 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751501 6.230565 5.525948 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334236 6.884701 8.582894 6.862500 4.839434 46 H 4.577706 5.205706 6.170112 4.620093 3.725573 47 H 8.291234 8.760338 10.408978 8.610940 6.866597 48 H 7.057949 7.533800 8.547117 6.969638 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400274 4.187300 6.864885 4.128040 4.807174 22 C 6.649521 7.246362 1.368322 8.004912 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908631 7.745528 1.475054 9.256221 9.116743 25 C 4.532543 4.156453 7.381301 5.129667 4.788940 26 C 9.123755 9.106412 2.508176 10.485430 10.473443 27 C 8.096051 7.515085 2.483990 9.392809 8.887788 28 C 10.319321 10.100442 3.778965 11.672535 11.478995 29 C 9.419342 8.686440 3.763419 10.697821 10.046574 30 C 10.451217 9.912549 4.266728 11.768535 11.285604 31 C 11.805149 11.138218 5.704769 13.107082 12.500002 32 H 2.765457 3.843357 4.315227 3.984451 4.807873 33 H 4.122918 4.471167 3.654337 5.449174 5.722862 34 H 2.942333 4.211021 4.673941 4.230573 5.211020 35 H 4.556152 3.776734 4.068852 5.573182 4.937085 36 H 3.387583 2.956007 5.334729 4.162743 3.802221 37 H 4.577956 4.587848 4.291155 5.535412 5.539269 38 H 3.963754 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333099 4.694750 7.089118 3.995683 5.206058 43 H 7.564739 8.281326 2.213398 8.911513 9.543468 44 H 5.406877 4.676013 8.122763 5.876329 5.191862 45 H 9.247605 9.498320 2.735502 10.612419 10.840037 46 H 7.326594 6.549367 2.672384 8.578588 7.911237 47 H 11.255773 11.134125 4.655525 12.617840 12.511305 48 H 9.758342 8.770120 4.633547 10.981284 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757418 8.824177 0.000000 24 C 7.927908 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218975 8.157932 0.000000 26 C 9.012337 3.023577 11.071411 1.401236 9.323905 27 C 8.091401 3.766468 9.712860 1.400757 7.972943 28 C 10.087388 4.405307 12.173984 2.421843 10.196548 29 C 9.271291 4.947955 10.947647 2.421763 8.973151 30 C 10.203610 5.203667 12.117464 2.791818 10.036477 31 C 11.465350 6.617549 13.394552 4.229876 11.154609 32 H 4.770390 4.231081 4.836002 5.697104 5.925030 33 H 3.246457 3.814676 6.102480 4.684923 3.888325 34 H 2.643254 4.438602 5.189349 5.964121 4.134463 35 H 6.320714 4.867877 5.699436 4.859999 6.509968 36 H 5.985841 5.798787 4.305957 6.373695 6.460862 37 H 6.875734 4.679307 5.931983 5.331530 7.535597 38 H 3.771416 5.620923 5.059967 5.619234 3.252220 39 H 4.683133 7.216716 3.372613 7.354122 4.242470 40 H 4.579181 8.521100 2.162894 9.984528 5.827211 41 H 5.644785 9.388117 2.141289 9.781821 5.304566 42 H 1.081180 6.856189 4.882319 8.266439 3.151920 43 H 7.552455 1.079887 9.794431 2.941807 8.485301 44 H 3.135258 8.549821 5.752523 8.770833 1.080467 45 H 9.158512 2.728224 11.316549 2.161789 9.692105 46 H 7.445142 4.029847 8.801549 2.146367 7.210316 47 H 10.962572 5.069660 13.168884 3.406335 11.133978 48 H 9.599569 5.890136 11.099450 3.406530 9.076019 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151105 8.075788 7.530083 8.391200 33 H 5.786688 4.960767 6.884728 6.204644 7.063446 34 H 6.995804 6.430007 8.227366 7.750925 8.559117 35 H 6.180108 4.658275 7.120045 5.841366 6.973954 36 H 7.649650 6.346159 8.706529 7.581233 8.675790 37 H 6.462085 5.534637 7.555423 6.775202 7.690915 38 H 6.958602 5.260832 7.820165 6.350018 7.554618 39 H 8.744960 6.944584 9.631059 8.024002 9.310144 40 H 11.155502 10.227889 12.390990 11.559731 12.575300 41 H 11.162996 9.422671 12.094956 10.502515 11.794147 42 H 9.281075 8.591597 10.435910 9.826307 10.682648 43 H 2.917276 4.303911 4.247982 5.302289 5.277676 44 H 9.943439 8.441819 10.715182 9.332907 10.435094 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388743 3.331483 0.000000 34 H 9.937605 2.564115 1.782712 0.000000 35 H 8.222544 3.061683 4.264274 4.697653 0.000000 36 H 9.960118 2.503628 4.746092 4.523804 1.777639 37 H 9.003521 2.488680 4.907942 4.832004 1.774800 38 H 8.734656 4.038609 2.564730 3.506022 3.447965 39 H 10.467099 4.296948 4.513387 4.671071 3.444022 40 H 13.940337 4.520145 6.127557 4.696905 6.459967 41 H 12.944503 5.781692 6.577699 6.218657 5.487893 42 H 11.991177 4.678801 3.637619 2.535338 6.706580 43 H 6.619905 5.167467 4.629948 5.200455 5.930459 44 H 11.464977 6.865115 4.777783 5.186223 7.124153 45 H 4.587562 6.826809 5.993575 7.001215 6.635698 46 H 4.601497 5.589836 4.455431 5.929152 3.817621 47 H 2.673790 8.951769 7.780625 9.068272 8.134866 48 H 2.673132 8.066137 6.689287 8.290388 6.069891 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799588 0.000000 39 H 3.088054 4.628129 2.393977 0.000000 40 H 4.983734 6.205694 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207350 6.992183 4.582393 5.347782 4.209569 43 H 6.843345 5.656727 6.599102 8.271671 9.361426 44 H 7.147120 8.296639 3.769570 4.603992 6.602428 45 H 7.950012 6.661742 7.479968 9.249001 11.194647 46 H 5.529046 4.944586 4.338255 5.922149 9.465318 47 H 9.687206 8.461147 8.854970 10.690885 13.299187 48 H 7.836165 7.198826 6.441506 8.002402 11.899781 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.430329 7.506898 0.000000 44 H 5.508099 4.168238 9.338729 0.000000 45 H 11.601066 9.305347 2.268889 10.390937 0.000000 46 H 8.400469 8.012745 4.772821 7.647701 4.294946 47 H 13.148234 11.264309 4.704693 11.663043 2.461865 48 H 10.447011 10.245277 6.322070 9.321110 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866543133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000623 -0.000003162 -0.000001909 2 9 0.000000398 -0.000002429 -0.000000334 3 9 -0.000000215 0.000001265 0.000000233 4 8 -0.000000259 0.000001421 0.000000635 5 7 0.000000014 -0.000001129 0.000002999 6 7 0.000000162 -0.000000196 -0.000001448 7 7 -0.000000262 0.000000218 0.000003862 8 7 -0.000000147 -0.000001259 0.000005079 9 7 -0.000000423 0.000002740 -0.000000579 10 6 -0.000000014 0.000000003 0.000000176 11 6 0.000000126 -0.000000448 -0.000001631 12 6 0.000000110 -0.000001386 0.000001396 13 6 -0.000000067 0.000000353 0.000000159 14 6 0.000000018 0.000001012 -0.000002798 15 6 0.000000319 -0.000001072 -0.000001645 16 6 0.000000131 -0.000000885 -0.000000051 17 6 -0.000000329 0.000001925 0.000000477 18 6 0.000000163 -0.000001135 -0.000001572 19 6 0.000000118 -0.000000621 -0.000000043 20 6 -0.000000388 0.000002254 0.000000496 21 6 0.000000086 -0.000002033 0.000003700 22 6 0.000000560 -0.000002759 -0.000001777 23 6 -0.000000161 0.000000979 0.000000185 24 6 0.000000178 -0.000000306 -0.000001329 25 6 -0.000000337 0.000000126 0.000005102 26 6 0.000000282 -0.000001092 -0.000001689 27 6 -0.000000172 0.000001295 -0.000000835 28 6 0.000000103 -0.000000360 -0.000001390 29 6 -0.000000352 0.000002089 -0.000000659 30 6 -0.000000183 0.000001264 -0.000000941 31 6 -0.000000138 0.000002149 -0.000000811 32 1 0.000000348 -0.000001428 -0.000001998 33 1 0.000000131 -0.000001431 0.000001567 34 1 0.000000349 -0.000002592 0.000000940 35 1 -0.000000161 0.000002013 -0.000002396 36 1 -0.000000056 0.000001488 -0.000002788 37 1 0.000000147 0.000000670 -0.000004041 38 1 -0.000000358 0.000001542 0.000001824 39 1 -0.000000491 0.000002907 0.000000674 40 1 0.000000264 -0.000001614 -0.000000265 41 1 -0.000000587 0.000003476 0.000000700 42 1 0.000000289 -0.000003132 0.000003235 43 1 0.000000695 -0.000003735 -0.000001884 44 1 -0.000000539 0.000001035 0.000006045 45 1 0.000000506 -0.000002356 -0.000002131 46 1 -0.000000258 0.000001936 -0.000000562 47 1 0.000000279 -0.000000962 -0.000001758 48 1 -0.000000505 0.000003362 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000032 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 Trust test= 0.00D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.61393339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13965 D30 -0.92498 -0.00000 0.00000 -0.00000 -0.00000 -0.92498 D31 1.22746 -0.00000 0.00000 -0.00000 -0.00000 1.22746 D32 -3.00605 -0.00000 0.00000 -0.00000 -0.00000 -3.00605 D33 -2.99102 -0.00000 0.00000 -0.00000 -0.00000 -2.99102 D34 -0.83858 -0.00000 0.00000 -0.00000 -0.00000 -0.83858 D35 1.21109 -0.00000 0.00000 -0.00000 -0.00000 1.21109 D36 1.16896 -0.00000 0.00000 -0.00000 -0.00000 1.16896 D37 -2.96179 0.00000 0.00000 -0.00000 -0.00000 -2.96179 D38 -0.91212 -0.00000 0.00000 -0.00000 -0.00000 -0.91212 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 -0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10201 -0.00000 0.00000 -0.00000 -0.00000 0.10201 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18381 D51 -1.95609 -0.00000 0.00000 -0.00000 -0.00000 -1.95609 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93496 D53 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10697 -0.00000 0.00000 0.00000 0.00000 1.10697 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 -0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12774 -0.00000 0.00000 0.00000 0.00000 -3.12774 D61 1.05449 -0.00000 0.00000 0.00000 0.00000 1.05449 D62 -1.03828 -0.00000 0.00000 0.00000 0.00000 -1.03828 D63 1.86203 -0.00000 0.00000 -0.00001 -0.00001 1.86202 D64 -1.28190 -0.00000 0.00000 -0.00000 -0.00000 -1.28190 D65 -2.25748 -0.00000 0.00000 -0.00001 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3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95582 -0.00000 0.00000 -0.00004 -0.00004 -2.95586 D90 0.18589 -0.00000 0.00000 -0.00004 -0.00004 0.18584 D91 0.19422 -0.00000 0.00000 -0.00005 -0.00005 0.19417 D92 -2.94726 -0.00000 0.00000 -0.00005 -0.00005 -2.94731 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12011 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12404 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.345409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554384 2.612618 2 9 0 -3.554114 -0.918790 1.742591 3 9 0 -6.940532 -0.985270 -1.485688 4 8 0 -0.784109 0.303344 -1.225301 5 7 0 -2.199490 2.004262 0.782285 6 7 0 1.568156 -1.038737 0.239114 7 7 0 -1.991299 2.741581 -0.328019 8 7 0 -3.824398 3.467257 0.764459 9 7 0 8.693709 0.786735 -1.728529 10 6 0 -1.506140 -0.181073 -0.119009 11 6 0 -0.868125 -1.540051 0.288628 12 6 0 -1.384177 0.833176 1.043682 13 6 0 -2.976521 -0.397989 -0.489642 14 6 0 -0.782412 -2.491848 -0.907165 15 6 0 0.497507 -1.352343 0.898675 16 6 0 -3.934371 -0.761382 0.455036 17 6 0 -3.421645 -0.240872 -1.802849 18 6 0 2.667404 -0.934163 1.067755 19 6 0 -5.270290 -0.964701 0.156662 20 6 0 -4.753927 -0.436063 -2.156041 21 6 0 -3.301409 2.439488 1.411896 22 6 0 2.413737 -1.176010 2.390429 23 6 0 -5.653369 -0.794667 -1.165198 24 6 0 3.972005 -0.574267 0.481004 25 6 0 -2.989422 3.607826 -0.293963 26 6 0 5.156436 -0.667188 1.223938 27 6 0 4.031463 -0.129928 -0.846079 28 6 0 6.373265 -0.316004 0.661486 29 6 0 5.243975 0.222253 -1.419676 30 6 0 6.418311 0.131005 -0.664610 31 6 0 7.678728 0.494239 -1.254033 32 1 0 -1.521187 -1.971809 1.054340 33 1 0 -0.339223 1.142132 1.125852 34 1 0 -1.713637 0.407224 1.991276 35 1 0 -0.121848 -2.072978 -1.666969 36 1 0 -1.771664 -2.649971 -1.342641 37 1 0 -0.383956 -3.456927 -0.587201 38 1 0 -1.023635 1.239259 -1.343961 39 1 0 -2.696349 0.033183 -2.559908 40 1 0 -5.980227 -1.242374 0.925456 41 1 0 -5.096614 -0.315092 -3.176454 42 1 0 -3.668993 1.986761 2.322319 43 1 0 3.092685 -1.145344 3.229623 44 1 0 -3.111407 4.364577 -1.055446 45 1 0 5.134127 -1.027898 2.246514 46 1 0 3.114026 -0.062662 -1.418739 47 1 0 7.287989 -0.391059 1.238501 48 1 0 5.287331 0.568361 -2.446242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533250 4.239683 6.295226 0.000000 5 N 4.974383 3.361758 6.046361 2.987779 0.000000 6 N 2.561299 5.339707 8.681910 3.078772 4.873400 7 N 5.886095 4.486438 6.302739 2.864860 1.348984 8 N 7.043126 4.501911 5.882045 4.817971 2.186550 9 N 9.345895 12.843935 15.736215 9.503470 11.244926 10 C 3.802840 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350598 2.386869 3.818165 12 C 3.569186 2.875149 6.370050 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827081 14 C 3.953742 4.144641 6.366074 2.813238 5.007729 15 C 1.744948 4.161225 7.819485 2.982468 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218360 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258029 9.941585 4.324635 5.692318 19 C 6.533484 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107543 2.352072 4.143966 4.595008 21 C 5.818000 3.383970 5.776520 4.225485 1.341662 22 C 1.715563 6.008419 10.127339 5.048584 5.829418 23 C 7.477920 3.588525 1.340086 4.991887 4.853450 24 C 3.981458 7.638898 11.095956 5.128576 6.695291 25 C 7.008501 4.995665 6.174788 4.080490 2.086557 26 C 4.699585 8.729604 12.400801 6.498521 7.838453 27 C 4.972456 8.053849 11.023855 4.849873 6.784624 28 C 6.074763 10.004248 13.502424 7.427756 8.882024 29 C 6.290040 9.418507 12.244373 6.031762 7.964255 30 C 6.756565 10.312416 13.430521 7.226266 8.936951 31 C 8.190396 11.711240 14.695760 8.465039 10.198332 32 H 2.790086 2.390676 6.065830 3.303992 4.042678 33 H 3.267953 3.868241 7.411023 2.535628 2.078918 34 H 3.213925 2.281997 6.430298 3.349802 2.061125 35 H 4.399213 4.973700 6.907272 2.506105 5.190310 36 H 4.819710 3.961410 5.432208 3.116264 5.134221 37 H 3.893105 4.681877 7.064351 3.834962 5.915762 38 H 5.159782 4.537323 6.322838 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347515 3.911812 40 H 6.950564 2.580396 2.608045 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426264 42 H 5.674310 2.965048 5.834111 4.872582 2.128720 43 H 2.451871 6.814875 11.087164 6.080672 6.626959 44 H 7.964906 5.994911 6.593039 4.683885 3.127289 45 H 4.425596 8.703527 12.638375 6.989365 8.069690 46 H 4.903158 7.429068 10.097020 3.920056 6.111476 47 H 6.776310 10.866637 14.499141 8.468251 9.795813 48 H 7.116037 9.895912 12.363537 6.198654 8.278749 6 7 8 9 10 6 N 0.000000 7 N 5.223233 0.000000 8 N 7.046957 2.253966 0.000000 9 N 7.614295 10.952272 13.042362 0.000000 10 C 3.211718 2.970012 4.411933 10.371313 0.000000 11 C 2.487817 4.469244 5.834304 10.045474 1.555652 12 C 3.587151 2.427380 3.601532 10.452325 1.547717 13 C 4.647121 3.294493 4.151120 11.795453 1.531810 14 C 2.991765 5.402369 6.896299 10.060846 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513742 4.081599 4.241371 12.908642 2.561756 17 C 5.450166 3.621607 4.528080 12.159084 2.551089 18 C 1.380554 6.096129 7.849075 6.862729 4.403865 19 C 6.839343 4.972245 4.701306 14.199111 3.854723 20 C 6.787394 4.590338 4.962787 13.509882 3.842218 21 C 6.098043 2.198853 1.322498 12.509066 3.526189 22 C 2.315601 6.491673 7.944685 7.762490 4.759476 23 C 7.360848 5.159135 5.023217 14.444959 4.320940 24 C 2.460230 6.870979 8.786248 5.387844 5.524915 25 C 6.530408 1.322040 1.355434 12.104218 4.072651 26 C 3.739476 8.069597 9.897481 4.831486 6.813937 27 C 2.841031 6.692355 8.789092 4.832756 5.585364 28 C 4.877480 8.960685 10.877315 3.508942 7.919116 29 C 4.225320 7.738729 9.876026 3.509230 6.886106 30 C 5.070406 8.811920 10.866733 2.596025 7.949339 31 C 6.474458 9.970832 12.051351 1.157967 9.279339 32 H 3.328552 4.934365 5.913734 10.940660 2.140959 33 H 3.029948 2.720539 4.205146 9.479856 2.159224 34 H 3.991371 3.302339 3.914612 11.058655 2.200557 35 H 2.749349 5.335504 7.093301 9.267999 2.809225 36 H 4.031429 5.490585 6.787788 11.021973 2.768254 37 H 3.215771 6.408762 7.849074 10.085401 3.494241 38 H 3.796416 2.055598 4.153755 9.735474 1.936663 39 H 5.212440 3.579643 4.910883 11.445194 2.724058 40 H 7.582257 5.775348 5.182099 15.049430 4.715371 41 H 7.523889 5.205748 5.608520 13.909835 4.717778 42 H 6.396961 3.226252 2.154750 13.064680 3.916315 43 H 3.358377 7.322014 8.671745 7.725780 5.769952 44 H 7.264295 2.101882 2.150719 12.353735 4.910879 45 H 4.092178 8.462204 10.132032 5.635999 7.099715 46 H 2.467977 5.926027 8.085074 5.652460 4.800964 47 H 5.842495 9.918297 11.772700 3.488054 8.900766 48 H 4.860675 7.885950 10.086417 3.488010 7.220035 11 12 13 14 15 11 C 0.000000 12 C 2.543349 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887604 3.860970 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845120 4.493061 17 C 3.547197 3.661639 1.395470 3.582554 4.888083 18 C 3.670709 4.420336 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858492 5.828235 20 C 4.721721 4.817096 2.436700 4.643153 6.143974 21 C 4.797847 2.528162 3.431134 6.003455 5.391952 22 C 3.914168 4.502743 6.160763 4.777125 2.434822 23 C 5.056458 5.074942 2.789130 5.164613 6.511824 24 C 4.939292 5.566523 7.018208 5.311178 3.584967 25 C 5.598209 3.473440 4.010612 6.515591 6.179347 26 C 6.158899 6.712913 8.315878 6.568174 4.720260 27 C 5.223215 5.816178 7.022162 5.362443 4.126416 28 C 7.353574 7.851407 9.420739 7.641903 5.971163 29 C 6.586485 7.097447 8.296157 6.629205 5.512084 30 C 7.536129 8.018112 9.411340 7.667372 6.300801 31 C 8.920025 9.355780 10.719828 8.979306 7.721008 32 H 1.095088 2.808349 2.641739 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187527 2.640859 34 H 2.721357 1.089914 2.897964 4.203898 3.029689 35 H 2.159930 4.169752 3.512954 1.090458 2.735954 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697362 4.010987 1.092027 2.722880 38 H 3.227088 2.448619 2.687789 3.764325 3.749626 39 H 3.732509 3.917607 2.133168 3.573583 4.907361 40 H 5.160208 5.044360 3.426038 5.651280 6.478723 41 H 5.602449 5.736746 3.423539 5.338564 6.998339 42 H 4.941575 2.861129 3.751490 6.230558 5.525948 43 H 4.949067 5.360519 7.157285 5.826016 3.494440 44 H 6.457823 4.456507 4.797954 7.242704 7.037473 45 H 6.334244 6.884670 8.582887 6.862527 4.839440 46 H 4.577697 5.205754 6.170125 4.620052 3.725568 47 H 8.291239 8.760317 10.408972 8.610956 6.866600 48 H 7.057942 7.533838 8.547126 6.969606 6.149795 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767388 0.000000 19 C 1.383851 2.789462 7.989869 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400264 4.187288 6.864888 4.128028 4.807160 22 C 6.649521 7.246361 1.368322 8.004913 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908632 7.745528 1.475054 9.256222 9.116742 25 C 4.532539 4.156445 7.381302 5.129661 4.788930 26 C 9.123752 9.106408 2.508176 10.485428 10.473441 27 C 8.096058 7.515088 2.483991 9.392813 8.887789 28 C 10.319319 10.100439 3.778965 11.672533 11.478993 29 C 9.419348 8.686442 3.763420 10.697825 10.046574 30 C 10.451219 9.912548 4.266728 11.768536 11.285602 31 C 11.805151 11.138217 5.704770 13.107084 12.500000 32 H 2.765457 3.843359 4.315227 3.984452 4.807875 33 H 4.122918 4.471165 3.654337 5.449174 5.722861 34 H 2.942335 4.211022 4.673942 4.230575 5.211020 35 H 4.556152 3.776736 4.068850 5.573182 4.937088 36 H 3.387582 2.956009 5.334729 4.162743 3.802223 37 H 4.577955 4.587850 4.291156 5.535412 5.539271 38 H 3.963754 2.855139 4.915680 5.014318 4.169084 39 H 3.354686 1.083650 6.547178 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333087 4.694736 7.089123 3.995667 5.206042 43 H 7.564739 8.281325 2.213399 8.911513 9.543467 44 H 5.406874 4.676005 8.122763 5.876324 5.191852 45 H 9.247599 9.498315 2.735504 10.612416 10.840036 46 H 7.326606 6.549374 2.672384 8.578596 7.911241 47 H 11.255768 11.134120 4.655526 12.617837 12.511302 48 H 9.758351 8.770124 4.633548 10.981290 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757404 8.824177 0.000000 24 C 7.927914 2.536967 9.767619 0.000000 25 C 2.091005 7.699686 5.218967 8.157937 0.000000 26 C 9.012320 3.023574 11.071410 1.401236 9.323882 27 C 8.091438 3.766472 9.712862 1.400757 7.972983 28 C 10.087377 4.405306 12.173982 2.421843 10.196530 29 C 9.271328 4.947958 10.947648 2.421763 8.973191 30 C 10.203623 5.203669 12.117463 2.791819 10.036488 31 C 11.465365 6.617551 13.394551 4.229877 11.154622 32 H 4.770386 4.231082 4.836004 5.697104 5.925028 33 H 3.246460 3.814672 6.102479 4.684927 3.888325 34 H 2.643255 4.438600 5.189350 5.964124 4.134464 35 H 6.320709 4.867876 5.699437 4.859995 6.509966 36 H 5.985833 5.798789 4.305958 6.373692 6.460857 37 H 6.875728 4.679311 5.931984 5.331528 7.535594 38 H 3.771413 5.620918 5.059966 5.619234 3.252218 39 H 4.683122 7.216714 3.372613 7.354120 4.242461 40 H 4.579171 8.521102 2.162894 9.984529 5.827207 41 H 5.644770 9.388116 2.141289 9.781820 5.304555 42 H 1.081180 6.856191 4.882302 8.266448 3.151920 43 H 7.552456 1.079887 9.794431 2.941808 8.485299 44 H 3.135258 8.549817 5.752514 8.770837 1.080467 45 H 9.158473 2.728218 11.316548 2.161790 9.692059 46 H 7.445204 4.029852 8.801553 2.146366 7.210387 47 H 10.962546 5.069657 13.168881 3.406335 11.133944 48 H 9.599625 5.890141 11.099452 3.406530 9.076083 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455595 2.455492 1.438058 32 H 6.805986 6.151101 8.075791 7.530078 8.391200 33 H 5.786668 4.960801 6.884714 6.204675 7.063455 34 H 6.995790 6.430031 8.227356 7.750947 8.559124 35 H 6.180119 4.658250 7.120053 5.841343 6.973947 36 H 7.649661 6.346138 8.706537 7.581213 8.675784 37 H 6.462106 5.534606 7.555439 6.775174 7.690909 38 H 6.958587 5.260854 7.820153 6.350037 7.554621 39 H 8.744955 6.944586 9.631055 8.024003 9.310142 40 H 11.155501 10.227894 12.390989 11.559736 12.575302 41 H 11.162995 9.422670 12.094953 10.502513 11.794144 42 H 9.281061 8.591633 10.435901 9.826343 10.682662 43 H 2.917271 4.303919 4.247980 5.302297 5.277680 44 H 9.943414 8.441860 10.715162 9.332948 10.435104 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388752 3.331484 0.000000 34 H 9.937612 2.564115 1.782712 0.000000 35 H 8.222537 3.061683 4.264274 4.697653 0.000000 36 H 9.960111 2.503629 4.746092 4.523805 1.777639 37 H 9.003514 2.488680 4.907943 4.832004 1.774801 38 H 8.734659 4.038609 2.564728 3.506022 3.447966 39 H 10.467097 4.296950 4.513384 4.671071 3.444025 40 H 13.940340 4.520146 6.127557 4.696907 6.459967 41 H 12.944500 5.781695 6.577697 6.218657 5.487896 42 H 11.991193 4.678795 3.637623 2.535339 6.706574 43 H 6.619909 5.167467 4.629945 5.200452 5.930458 44 H 11.464989 6.865113 4.777783 5.186223 7.124151 45 H 4.587562 6.826819 5.993536 7.001186 6.635722 46 H 4.601497 5.589827 4.455491 5.929193 3.817574 47 H 2.673791 8.951774 7.780599 9.068252 8.134881 48 H 2.673132 8.066130 6.689333 8.290421 6.069856 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960513 4.799588 0.000000 39 H 3.088057 4.628132 2.393976 0.000000 40 H 4.983733 6.205693 5.989705 4.955669 0.000000 41 H 4.457558 6.227721 4.728974 2.502537 4.297242 42 H 6.207340 6.992176 4.582389 5.347770 4.209554 43 H 6.843346 5.656729 6.599098 8.271669 9.361428 44 H 7.147116 8.296636 3.769568 4.603983 6.602424 45 H 7.950038 6.661783 7.479943 9.248997 11.194644 46 H 5.529007 4.944529 4.338298 5.922155 9.465327 47 H 9.687222 8.461174 8.854950 10.690879 13.299184 48 H 7.836134 7.198782 6.441538 8.002405 11.899788 41 42 43 44 45 41 H 0.000000 42 H 6.129693 0.000000 43 H 10.430328 7.506902 0.000000 44 H 5.508087 4.168238 9.338726 0.000000 45 H 11.601066 9.305313 2.268873 10.390888 0.000000 46 H 8.400470 8.012803 4.772831 7.647774 4.294946 47 H 13.148231 11.264286 4.704688 11.663006 2.461864 48 H 10.447009 10.245329 6.322079 9.321179 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893966 0.0617843 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868684590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1362 250. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000603 -0.000003142 -0.000001889 2 9 0.000000404 -0.000002426 -0.000000336 3 9 -0.000000220 0.000001269 0.000000210 4 8 -0.000000273 0.000001403 0.000000630 5 7 -0.000000081 -0.000001206 0.000002830 6 7 0.000000099 -0.000000220 -0.000001422 7 7 -0.000000405 0.000000311 0.000003900 8 7 -0.000000100 -0.000001160 0.000005106 9 7 -0.000000299 0.000002806 -0.000000615 10 6 0.000000031 0.000000038 0.000000171 11 6 0.000000236 -0.000000457 -0.000001540 12 6 0.000000212 -0.000001436 0.000001380 13 6 -0.000000056 0.000000311 0.000000399 14 6 -0.000000000 0.000001085 -0.000002733 15 6 0.000000050 -0.000001102 -0.000001765 16 6 0.000000248 -0.000000851 -0.000000140 17 6 -0.000000390 0.000001926 0.000000391 18 6 0.000000660 -0.000001075 -0.000001387 19 6 -0.000000027 -0.000000610 -0.000000187 20 6 -0.000000336 0.000002263 0.000000453 21 6 0.000000100 -0.000001936 0.000003826 22 6 0.000000493 -0.000002731 -0.000001977 23 6 -0.000000161 0.000000935 0.000000389 24 6 -0.000000035 -0.000000322 -0.000001414 25 6 -0.000000198 -0.000000001 0.000004982 26 6 0.000000141 -0.000001166 -0.000001755 27 6 -0.000000089 0.000001314 -0.000000642 28 6 0.000000301 -0.000000278 -0.000001708 29 6 -0.000000262 0.000002150 -0.000000589 30 6 -0.000000095 0.000001285 -0.000000873 31 6 -0.000000514 0.000001982 -0.000000674 32 1 0.000000353 -0.000001432 -0.000002037 33 1 0.000000105 -0.000001405 0.000001610 34 1 0.000000321 -0.000002599 0.000000925 35 1 -0.000000164 0.000001997 -0.000002424 36 1 -0.000000074 0.000001476 -0.000002805 37 1 0.000000158 0.000000652 -0.000004050 38 1 -0.000000332 0.000001552 0.000001817 39 1 -0.000000498 0.000002895 0.000000650 40 1 0.000000296 -0.000001604 -0.000000263 41 1 -0.000000582 0.000003469 0.000000705 42 1 0.000000266 -0.000003198 0.000003270 43 1 0.000000708 -0.000003734 -0.000001868 44 1 -0.000000555 0.000001026 0.000006063 45 1 0.000000518 -0.000002422 -0.000002099 46 1 -0.000000277 0.000001983 -0.000000572 47 1 0.000000232 -0.000001010 -0.000001775 48 1 -0.000000512 0.000003393 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006063 RMS 0.000001656 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 0.000000055 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= -3.87D-11 DEPred=-1.35D-11 R= 2.87D+00 Trust test= 2.87D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.31975553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 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2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 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0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.560105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554368 2.612626 2 9 0 -3.554114 -0.918778 1.742595 3 9 0 -6.940532 -0.985294 -1.485682 4 8 0 -0.784111 0.303332 -1.225307 5 7 0 -2.199492 2.004267 0.782265 6 7 0 1.568155 -1.038734 0.239118 7 7 0 -1.991303 2.741574 -0.328048 8 7 0 -3.824383 3.467280 0.764442 9 7 0 8.693708 0.786742 -1.728524 10 6 0 -1.506141 -0.181076 -0.119011 11 6 0 -0.868126 -1.540050 0.288637 12 6 0 -1.384179 0.833182 1.043672 13 6 0 -2.976523 -0.397997 -0.489641 14 6 0 -0.782414 -2.491857 -0.907148 15 6 0 0.497506 -1.352337 0.898682 16 6 0 -3.934372 -0.761383 0.455039 17 6 0 -3.421647 -0.240893 -1.802851 18 6 0 2.667404 -0.934158 1.067759 19 6 0 -5.270290 -0.964707 0.156667 20 6 0 -4.753928 -0.436090 -2.156041 21 6 0 -3.301398 2.439512 1.411884 22 6 0 2.413737 -1.175997 2.390434 23 6 0 -5.653370 -0.794686 -1.165194 24 6 0 3.972004 -0.574263 0.481007 25 6 0 -2.989416 3.607830 -0.293989 26 6 0 5.156446 -0.667269 1.223914 27 6 0 4.031451 -0.129842 -0.846048 28 6 0 6.373275 -0.316083 0.661462 29 6 0 5.243963 0.222342 -1.419645 30 6 0 6.418309 0.131011 -0.664605 31 6 0 7.678727 0.494245 -1.254028 32 1 0 -1.521187 -1.971802 1.054353 33 1 0 -0.339225 1.142139 1.125842 34 1 0 -1.713642 0.407238 1.991267 35 1 0 -0.121853 -2.072992 -1.666957 36 1 0 -1.771666 -2.649986 -1.342620 37 1 0 -0.383954 -3.456933 -0.587176 38 1 0 -1.023637 1.239247 -1.343976 39 1 0 -2.696351 0.033155 -2.559912 40 1 0 -5.980226 -1.242374 0.925464 41 1 0 -5.096615 -0.315130 -3.176454 42 1 0 -3.668979 1.986796 2.322314 43 1 0 3.092686 -1.145321 3.229627 44 1 0 -3.111401 4.364575 -1.055478 45 1 0 5.134144 -1.028050 2.246464 46 1 0 3.114006 -0.062512 -1.418688 47 1 0 7.288008 -0.391205 1.238454 48 1 0 5.287310 0.568515 -2.446188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533252 4.239684 6.295226 0.000000 5 N 4.974387 3.361760 6.046364 2.987779 0.000000 6 N 2.561299 5.339708 8.681909 3.078772 4.873400 7 N 5.886099 4.486438 6.302740 2.864858 1.348984 8 N 7.043128 4.501926 5.882080 4.817979 2.186549 9 N 9.345892 12.843933 15.736217 9.503471 11.244920 10 C 3.802842 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569189 2.875149 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827082 14 C 3.953740 4.144640 6.366070 2.813238 5.007729 15 C 1.744949 4.161225 7.819484 2.982467 4.307452 16 C 5.222684 1.351728 3.585183 3.725765 3.281113 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258030 9.941585 4.324637 5.692321 19 C 6.533484 2.337207 2.342529 4.862466 4.316941 20 C 7.371677 4.107542 2.352072 4.143967 4.595011 21 C 5.818002 3.383984 5.776546 4.225491 1.341662 22 C 1.715563 6.008420 10.127339 5.048587 5.829422 23 C 7.477919 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638898 11.095957 5.128578 6.695292 25 C 7.008504 4.995673 6.174807 4.080494 2.086557 26 C 4.699586 8.729613 12.400803 6.498535 7.838493 27 C 4.972453 8.053838 11.023853 4.849857 6.784576 28 C 6.074763 10.004257 13.502427 7.427768 8.882057 29 C 6.290037 9.418497 12.244372 6.031749 7.964212 30 C 6.756563 10.312415 13.430523 7.226267 8.936946 31 C 8.190394 11.711239 14.695762 8.465040 10.198326 32 H 2.790085 2.390675 6.065828 3.303992 4.042678 33 H 3.267954 3.868240 7.411024 2.535630 2.078918 34 H 3.213930 2.281993 6.430295 3.349802 2.061125 35 H 4.399215 4.973699 6.907267 2.506104 5.190309 36 H 4.819708 3.961408 5.432204 3.116267 5.134222 37 H 3.893102 4.681878 7.064349 3.834961 5.915762 38 H 5.159784 4.537324 6.322840 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347516 3.911815 40 H 6.950562 2.580395 2.608046 5.832207 4.985493 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674311 2.965068 5.834142 4.872590 2.128720 43 H 2.451873 6.814877 11.087164 6.080673 6.626962 44 H 7.964908 5.994918 6.593059 4.683889 3.127289 45 H 4.425598 8.703543 12.638376 6.989386 8.069761 46 H 4.903154 7.429047 10.097017 3.920019 6.111385 47 H 6.776311 10.866651 14.499145 8.468270 9.795868 48 H 7.116033 9.895895 12.363536 6.198631 8.278677 6 7 8 9 10 6 N 0.000000 7 N 5.223232 0.000000 8 N 7.046956 2.253966 0.000000 9 N 7.614295 10.952268 13.042345 0.000000 10 C 3.211718 2.970010 4.411943 10.371313 0.000000 11 C 2.487817 4.469243 5.834313 10.045475 1.555652 12 C 3.587151 2.427380 3.601533 10.452322 1.547717 13 C 4.647121 3.294492 4.151140 11.795453 1.531810 14 C 2.991766 5.402367 6.896311 10.060852 2.546497 15 C 1.296017 4.945619 6.474987 8.868799 2.534197 16 C 5.513741 4.081598 4.241394 12.908642 2.561756 17 C 5.450166 3.621607 4.528106 12.159086 2.551089 18 C 1.380554 6.096133 7.849074 6.862728 4.403866 19 C 6.839343 4.972245 4.701335 14.199111 3.854723 20 C 6.787393 4.590338 4.962819 13.509885 3.842218 21 C 6.098043 2.198852 1.322498 12.509052 3.526198 22 C 2.315602 6.491678 7.944684 7.762486 4.759478 23 C 7.360848 5.159136 5.023251 14.444961 4.320940 24 C 2.460231 6.870981 8.786243 5.387843 5.524916 25 C 6.530407 1.322039 1.355434 12.104206 4.072656 26 C 3.739471 8.069641 9.897520 4.831486 6.813949 27 C 2.841039 6.692303 8.789033 4.832756 5.585350 28 C 4.877477 8.960723 10.877346 3.508941 7.919127 29 C 4.225325 7.738681 9.875968 3.509230 6.886095 30 C 5.070406 8.811918 10.866720 2.596025 7.949339 31 C 6.474458 9.970828 12.051336 1.157967 9.279339 32 H 3.328552 4.934364 5.913744 10.940660 2.140959 33 H 3.029948 2.720542 4.205141 9.479852 2.159224 34 H 3.991373 3.302339 3.914612 11.058653 2.200556 35 H 2.749353 5.335501 7.093310 9.268008 2.809224 36 H 4.031431 5.490585 6.787806 11.021981 2.768255 37 H 3.215770 6.408760 7.849086 10.085405 3.494241 38 H 3.796416 2.055596 4.153762 9.735473 1.936663 39 H 5.212440 3.579643 4.910906 11.445198 2.724058 40 H 7.582256 5.775348 5.182126 15.049429 4.715371 41 H 7.523889 5.205749 5.608553 13.909839 4.717778 42 H 6.396961 3.226252 2.154750 13.064664 3.916325 43 H 3.358377 7.322018 8.671740 7.725773 5.769953 44 H 7.264295 2.101882 2.150719 12.353723 4.910883 45 H 4.092167 8.462280 10.132107 5.636000 7.099735 46 H 2.467992 5.925924 8.084969 5.652460 4.800935 47 H 5.842489 9.918359 11.772757 3.488053 8.900782 48 H 4.860683 7.885868 10.086324 3.488009 7.220015 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901756 3.061482 0.000000 15 C 1.507429 2.887604 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845118 4.493060 17 C 3.547196 3.661640 1.395470 3.582551 4.888082 18 C 3.670710 4.420339 5.879360 4.269418 2.216285 19 C 4.441564 4.372761 2.449539 4.858490 5.828235 20 C 4.721720 4.817097 2.436700 4.643149 6.143973 21 C 4.797855 2.528163 3.431151 6.003465 5.391954 22 C 3.914168 4.502748 6.160764 4.777124 2.434823 23 C 5.056457 5.074942 2.789130 5.164609 6.511823 24 C 4.939292 5.566524 7.018209 5.311180 3.584967 25 C 5.598214 3.473441 4.010623 6.515597 6.179349 26 C 6.158892 6.712944 8.315886 6.568150 4.720255 27 C 5.223223 5.816142 7.022153 5.362476 4.126420 28 C 7.353569 7.851432 9.420747 7.641885 5.971160 29 C 6.586492 7.097416 8.296150 6.629234 5.512087 30 C 7.536130 8.018109 9.411340 7.667377 6.300801 31 C 8.920026 9.355777 10.719829 8.979311 7.721007 32 H 1.095088 2.808348 2.641738 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640858 34 H 2.721356 1.089914 2.897961 4.203897 3.029691 35 H 2.159931 4.169751 3.512951 1.090458 2.735956 36 H 2.170102 4.239929 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722879 38 H 3.227089 2.448620 2.687790 3.764325 3.749626 39 H 3.732508 3.917608 2.133169 3.573580 4.907360 40 H 5.160207 5.044359 3.426037 5.651277 6.478721 41 H 5.602447 5.736747 3.423540 5.338560 6.998337 42 H 4.941585 2.861129 3.751510 6.230571 5.525951 43 H 4.949067 5.360522 7.157286 5.826016 3.494441 44 H 6.457827 4.456508 4.797964 7.242710 7.037474 45 H 6.334231 6.884725 8.582899 6.862482 4.839431 46 H 4.577712 5.205684 6.170107 4.620116 3.725576 47 H 8.291231 8.760359 10.408984 8.610926 6.866595 48 H 7.057954 7.533786 8.547114 6.969654 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632399 6.767389 0.000000 19 C 1.383852 2.789462 7.989869 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400284 4.187309 6.864887 4.128052 4.807184 22 C 6.649522 7.246362 1.368321 8.004913 8.520171 23 C 2.362461 2.386186 8.616311 1.386713 1.385412 24 C 7.908632 7.745529 1.475054 9.256222 9.116743 25 C 4.532549 4.156460 7.381302 5.129675 4.788948 26 C 9.123759 9.106414 2.508175 10.485433 10.473445 27 C 8.096049 7.515083 2.483990 9.392807 8.887787 28 C 10.319326 10.100445 3.778964 11.672538 11.478997 29 C 9.419341 8.686439 3.763419 10.697820 10.046573 30 C 10.451219 9.912550 4.266727 11.768536 11.285604 31 C 11.805150 11.138219 5.704769 13.107084 12.500002 32 H 2.765456 3.843358 4.315227 3.984451 4.807873 33 H 4.122917 4.471168 3.654340 5.449174 5.722863 34 H 2.942330 4.211020 4.673947 4.230571 5.211017 35 H 4.556149 3.776730 4.068854 5.573178 4.937081 36 H 3.387580 2.956007 5.334729 4.162739 3.802220 37 H 4.577955 4.587848 4.291153 5.535411 5.539269 38 H 3.963754 2.855141 4.915683 5.014319 4.169085 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400266 1.083194 42 H 3.333112 4.694758 7.089120 3.995697 5.206069 43 H 7.564740 8.281326 2.213397 8.911514 9.543468 44 H 5.406884 4.676020 8.122764 5.876338 5.191871 45 H 9.247610 9.498322 2.735502 10.612423 10.840039 46 H 7.326588 6.549363 2.672384 8.578585 7.911235 47 H 11.255779 11.134129 4.655525 12.617845 12.511308 48 H 9.758338 8.770117 4.633547 10.981282 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757430 8.824177 0.000000 24 C 7.927910 2.536965 9.767620 0.000000 25 C 2.091005 7.699688 5.218984 8.157934 0.000000 26 C 9.012355 3.023578 11.071413 1.401236 9.323924 27 C 8.091386 3.766465 9.712859 1.400757 7.972925 28 C 10.087405 4.405308 12.173986 2.421843 10.196566 29 C 9.271278 4.947952 10.947646 2.421763 8.973135 30 C 10.203612 5.203666 12.117464 2.791818 10.036479 31 C 11.465352 6.617548 13.394553 4.229876 11.154612 32 H 4.770395 4.231081 4.836003 5.697104 5.925033 33 H 3.246454 3.814676 6.102481 4.684928 3.888324 34 H 2.643254 4.438607 5.189347 5.964127 4.134463 35 H 6.320717 4.867879 5.699431 4.860000 6.509969 36 H 5.985847 5.798787 4.305955 6.373695 6.460867 37 H 6.875739 4.679307 5.931982 5.331526 7.535600 38 H 3.771418 5.620922 5.059968 5.619236 3.252221 39 H 4.683140 7.216715 3.372613 7.354122 4.242475 40 H 4.579193 8.521101 2.162894 9.984528 5.827220 41 H 5.644794 9.388116 2.141289 9.781821 5.304574 42 H 1.081180 6.856189 4.882332 8.266442 3.151920 43 H 7.552452 1.079888 9.794432 2.941805 8.485298 44 H 3.135258 8.549819 5.752532 8.770835 1.080467 45 H 9.158542 2.728229 11.316551 2.161789 9.692137 46 H 7.445111 4.029843 8.801546 2.146367 7.210279 47 H 10.962598 5.069662 13.168887 3.406335 11.134006 48 H 9.599545 5.890133 11.099448 3.406530 9.075990 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151108 8.075785 7.530085 8.391200 33 H 5.786707 4.960756 6.884745 6.204637 7.063452 34 H 6.995821 6.430001 8.227382 7.750921 8.559124 35 H 6.180099 4.658289 7.120039 5.841378 6.973956 36 H 7.649640 6.346171 8.706521 7.581243 8.675791 37 H 6.462066 5.534650 7.555407 6.775213 7.690912 38 H 6.958612 5.260823 7.820175 6.350010 7.554621 39 H 8.744962 6.944582 9.631061 8.024001 9.310145 40 H 11.155505 10.227887 12.390993 11.559730 12.575301 41 H 11.162997 9.422670 12.094957 10.502514 11.794147 42 H 9.281092 8.591583 10.435925 9.826295 10.682650 43 H 2.917280 4.303906 4.247984 5.302284 5.277673 44 H 9.943459 8.441800 10.715201 9.332889 10.435096 45 H 1.084560 3.403872 2.134145 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388749 3.331482 0.000000 34 H 9.937611 2.564113 1.782712 0.000000 35 H 8.222546 3.061683 4.264276 4.697653 0.000000 36 H 9.960119 2.503627 4.746093 4.523802 1.777639 37 H 9.003517 2.488681 4.907942 4.832004 1.774800 38 H 8.734659 4.038609 2.564732 3.506022 3.447964 39 H 10.467100 4.296949 4.513388 4.671069 3.444019 40 H 13.940339 4.520144 6.127556 4.696903 6.459963 41 H 12.944503 5.781693 6.577700 6.218655 5.487888 42 H 11.991178 4.678806 3.637616 2.535337 6.706584 43 H 6.619903 5.167467 4.629946 5.200459 5.930461 44 H 11.464979 6.865118 4.777783 5.186223 7.124155 45 H 4.587563 6.826803 5.993604 7.001240 6.635682 46 H 4.601497 5.589842 4.455404 5.929136 3.817649 47 H 2.673790 8.951765 7.780649 9.068293 8.134854 48 H 2.673132 8.066141 6.689271 8.290378 6.069910 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960515 4.799588 0.000000 39 H 3.088056 4.628129 2.393978 0.000000 40 H 4.983729 6.205692 5.989706 4.955669 0.000000 41 H 4.457554 6.227717 4.728976 2.502537 4.297242 42 H 6.207357 6.992189 4.582395 5.347789 4.209583 43 H 6.843346 5.656727 6.599100 8.271670 9.361428 44 H 7.147126 8.296642 3.769571 4.603997 6.602437 45 H 7.949995 6.661711 7.479985 9.249004 11.194651 46 H 5.529068 4.944616 4.338231 5.922145 9.465315 47 H 9.687194 8.461124 8.854985 10.690888 13.299191 48 H 7.836183 7.198847 6.441491 8.002399 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.430328 7.506896 0.000000 44 H 5.508108 4.168238 9.338725 0.000000 45 H 11.601066 9.305376 2.268901 10.390970 0.000000 46 H 8.400467 8.012717 4.772814 7.647661 4.294946 47 H 13.148235 11.264333 4.704698 11.663073 2.461866 48 H 10.447010 10.245255 6.322063 9.321078 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862449604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000624 -0.000003172 -0.000002052 2 9 0.000000408 -0.000002409 -0.000000329 3 9 -0.000000174 0.000001264 0.000000267 4 8 -0.000000266 0.000001427 0.000000631 5 7 0.000000150 -0.000001074 0.000003080 6 7 0.000000226 -0.000000144 -0.000001554 7 7 -0.000000178 0.000000146 0.000003774 8 7 -0.000000144 -0.000001305 0.000005027 9 7 -0.000000439 0.000002721 -0.000000580 10 6 -0.000000034 -0.000000032 0.000000200 11 6 0.000000144 -0.000000403 -0.000001669 12 6 0.000000025 -0.000001388 0.000001413 13 6 -0.000000040 0.000000405 -0.000000038 14 6 0.000000030 0.000000966 -0.000002847 15 6 0.000000336 -0.000001116 -0.000001368 16 6 -0.000000042 -0.000000923 0.000000028 17 6 -0.000000265 0.000001918 0.000000542 18 6 -0.000000013 -0.000001155 -0.000001663 19 6 0.000000263 -0.000000613 0.000000074 20 6 -0.000000465 0.000002225 0.000000539 21 6 0.000000011 -0.000002068 0.000003669 22 6 0.000000598 -0.000002796 -0.000001640 23 6 -0.000000189 0.000001012 0.000000011 24 6 0.000000217 -0.000000292 -0.000001324 25 6 -0.000000458 0.000000179 0.000005238 26 6 0.000000378 -0.000001127 -0.000001649 27 6 -0.000000213 0.000001340 -0.000000918 28 6 0.000000027 -0.000000437 -0.000001274 29 6 -0.000000341 0.000002107 -0.000000639 30 6 -0.000000127 0.000001298 -0.000001078 31 6 -0.000000149 0.000002184 -0.000000777 32 1 0.000000356 -0.000001422 -0.000001992 33 1 0.000000142 -0.000001447 0.000001529 34 1 0.000000371 -0.000002569 0.000000948 35 1 -0.000000164 0.000002017 -0.000002378 36 1 -0.000000042 0.000001495 -0.000002780 37 1 0.000000136 0.000000681 -0.000004035 38 1 -0.000000376 0.000001540 0.000001826 39 1 -0.000000482 0.000002908 0.000000683 40 1 0.000000238 -0.000001612 -0.000000276 41 1 -0.000000585 0.000003477 0.000000692 42 1 0.000000314 -0.000003083 0.000003233 43 1 0.000000690 -0.000003742 -0.000001881 44 1 -0.000000520 0.000001031 0.000006024 45 1 0.000000502 -0.000002353 -0.000002151 46 1 -0.000000257 0.000001939 -0.000000554 47 1 0.000000292 -0.000000971 -0.000001747 48 1 -0.000000518 0.000003373 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006024 RMS 0.000001654 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 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= 2.36D-11 DEPred=-3.56D-11 R=-6.64D-01 Trust test=-6.64D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.38465055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 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2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95579 -0.00000 0.00000 -0.00003 -0.00003 -2.95581 D90 0.18592 -0.00000 0.00000 -0.00003 -0.00003 0.18589 D91 0.19425 -0.00000 0.00000 -0.00003 -0.00003 0.19423 D92 -2.94723 -0.00000 0.00000 -0.00003 -0.00003 -2.94726 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-4.830366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554384 2.612621 2 9 0 -3.554112 -0.918776 1.742596 3 9 0 -6.940535 -0.985281 -1.485676 4 8 0 -0.784111 0.303331 -1.225309 5 7 0 -2.199485 2.004265 0.782268 6 7 0 1.568154 -1.038736 0.239116 7 7 0 -1.991297 2.741575 -0.328043 8 7 0 -3.824383 3.467272 0.764442 9 7 0 8.693705 0.786753 -1.728520 10 6 0 -1.506140 -0.181077 -0.119013 11 6 0 -0.868127 -1.540053 0.288633 12 6 0 -1.384173 0.833179 1.043671 13 6 0 -2.976522 -0.397995 -0.489641 14 6 0 -0.782415 -2.491857 -0.907155 15 6 0 0.497506 -1.352343 0.898679 16 6 0 -3.934371 -0.761379 0.455041 17 6 0 -3.421648 -0.240888 -1.802849 18 6 0 2.667403 -0.934163 1.067757 19 6 0 -5.270290 -0.964699 0.156671 20 6 0 -4.753931 -0.436082 -2.156037 21 6 0 -3.301396 2.439505 1.411884 22 6 0 2.413736 -1.176010 2.390432 23 6 0 -5.653372 -0.794676 -1.165189 24 6 0 3.972003 -0.574265 0.481007 25 6 0 -2.989413 3.607826 -0.293987 26 6 0 5.156441 -0.667244 1.223922 27 6 0 4.031453 -0.129866 -0.846056 28 6 0 6.373270 -0.316055 0.661472 29 6 0 5.243964 0.222320 -1.419651 30 6 0 6.418307 0.131016 -0.664604 31 6 0 7.678725 0.494253 -1.254025 32 1 0 -1.521189 -1.971805 1.054347 33 1 0 -0.339219 1.142135 1.125838 34 1 0 -1.713634 0.407235 1.991268 35 1 0 -0.121851 -2.072992 -1.666962 36 1 0 -1.771667 -2.649982 -1.342629 37 1 0 -0.383959 -3.456935 -0.587184 38 1 0 -1.023636 1.239246 -1.343976 39 1 0 -2.696353 0.033159 -2.559911 40 1 0 -5.980226 -1.242365 0.925469 41 1 0 -5.096619 -0.315119 -3.176450 42 1 0 -3.668977 1.986786 2.322313 43 1 0 3.092685 -1.145341 3.229624 44 1 0 -3.111399 4.364572 -1.055475 45 1 0 5.134137 -1.028005 2.246480 46 1 0 3.114011 -0.062557 -1.418702 47 1 0 7.287999 -0.391155 1.238472 48 1 0 5.287314 0.568475 -2.446201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533255 4.239684 6.295226 0.000000 5 N 4.974390 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873395 7 N 5.886103 4.486435 6.302739 2.864859 1.348984 8 N 7.043131 4.501916 5.882062 4.817975 2.186549 9 N 9.345893 12.843928 15.736217 9.503468 11.244910 10 C 3.802843 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569192 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827081 14 C 3.953739 4.144643 6.366074 2.813237 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324638 5.692316 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595010 21 C 5.818005 3.383974 5.776533 4.225488 1.341662 22 C 1.715563 6.008416 10.127338 5.048590 5.829421 23 C 7.477919 3.588525 1.340086 4.991888 4.853452 24 C 3.981457 7.638894 11.095956 5.128577 6.695285 25 C 7.008508 4.995666 6.174797 4.080491 2.086557 26 C 4.699586 8.729606 12.400802 6.498531 7.838474 27 C 4.972454 8.053837 11.023854 4.849860 6.784582 28 C 6.074763 10.004249 13.502426 7.427764 8.882038 29 C 6.290038 9.418495 12.244373 6.031751 7.964215 30 C 6.756563 10.312411 13.430523 7.226265 8.936937 31 C 8.190395 11.711234 14.695762 8.465037 10.198316 32 H 2.790084 2.390676 6.065827 3.303992 4.042678 33 H 3.267961 3.868240 7.411024 2.535629 2.078918 34 H 3.213930 2.281994 6.430297 3.349802 2.061125 35 H 4.399212 4.973702 6.907274 2.506104 5.190310 36 H 4.819707 3.961414 5.432208 3.116262 5.134222 37 H 3.893100 4.681880 7.064350 3.834961 5.915762 38 H 5.159788 4.537323 6.322839 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911815 40 H 6.950561 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674313 2.965056 5.834128 4.872586 2.128720 43 H 2.451872 6.814873 11.087163 6.080677 6.626963 44 H 7.964913 5.994912 6.593048 4.683887 3.127289 45 H 4.425597 8.703534 12.638375 6.989380 8.069734 46 H 4.903155 7.429049 10.097019 3.920028 6.111404 47 H 6.776310 10.866642 14.499143 8.468264 9.795842 48 H 7.116034 9.895896 12.363537 6.198635 8.278688 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046952 2.253966 0.000000 9 N 7.614295 10.952257 13.042338 0.000000 10 C 3.211716 2.970011 4.411937 10.371309 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555652 12 C 3.587146 2.427380 3.601532 10.452313 1.547717 13 C 4.647120 3.294492 4.151129 11.795451 1.531810 14 C 2.991767 5.402368 6.896305 10.060854 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081597 4.241381 12.908639 2.561756 17 C 5.450166 3.621608 4.528094 12.159086 2.551089 18 C 1.380554 6.096129 7.849071 6.862728 4.403865 19 C 6.839342 4.972244 4.701319 14.199109 3.854723 20 C 6.787393 4.590338 4.962804 13.509886 3.842218 21 C 6.098037 2.198853 1.322498 12.509044 3.526193 22 C 2.315602 6.491679 7.944686 7.762487 4.759478 23 C 7.360847 5.159135 5.023234 14.444961 4.320940 24 C 2.460230 6.870975 8.786238 5.387843 5.524913 25 C 6.530403 1.322040 1.355434 12.104198 4.072653 26 C 3.739472 8.069622 9.897502 4.831486 6.813943 27 C 2.841036 6.692311 8.789042 4.832756 5.585352 28 C 4.877478 8.960704 10.877329 3.508941 7.919121 29 C 4.225323 7.738686 9.875976 3.509230 6.886095 30 C 5.070406 8.811909 10.866714 2.596025 7.949336 31 C 6.474458 9.970818 12.051329 1.157967 9.279336 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029941 2.720541 4.205144 9.479841 2.159224 34 H 3.991366 3.302339 3.914612 11.058642 2.200556 35 H 2.749352 5.335502 7.093306 9.268008 2.809225 36 H 4.031431 5.490583 6.787797 11.021981 2.768254 37 H 3.215774 6.408761 7.849080 10.085412 3.494241 38 H 3.796414 2.055597 4.153759 9.735468 1.936663 39 H 5.212441 3.579644 4.910897 11.445198 2.724058 40 H 7.582255 5.775346 5.182110 15.049427 4.715371 41 H 7.523890 5.205749 5.608538 13.909841 4.717778 42 H 6.396955 3.226252 2.154750 13.064656 3.916320 43 H 3.358377 7.322021 8.671744 7.725775 5.769954 44 H 7.264291 2.101882 2.150719 12.353715 4.910881 45 H 4.092171 8.462252 10.132079 5.636000 7.099727 46 H 2.467987 5.925948 8.084993 5.652460 4.800941 47 H 5.842491 9.918332 11.772731 3.488053 8.900775 48 H 4.860680 7.885882 10.086341 3.488010 7.220018 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420334 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431143 6.003460 5.391952 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566517 7.018207 5.311181 3.584967 25 C 5.598211 3.473441 4.010617 6.515593 6.179348 26 C 6.158894 6.712928 8.315882 6.568159 4.720257 27 C 5.223220 5.816145 7.022154 5.362468 4.126419 28 C 7.353571 7.851416 9.420742 7.641893 5.971161 29 C 6.586490 7.097416 8.296151 6.629228 5.512086 30 C 7.536130 8.018101 9.411338 7.667379 6.300801 31 C 8.920026 9.355769 10.719827 8.979313 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764324 3.749628 39 H 3.732508 3.917609 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426037 5.651281 6.478721 41 H 5.602447 5.736747 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751500 6.230565 5.525948 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457825 4.456508 4.797958 7.242706 7.037474 45 H 6.334235 6.884703 8.582894 6.862497 4.839434 46 H 4.577707 5.205697 6.170111 4.620099 3.725574 47 H 8.291234 8.760338 10.408978 8.610938 6.866597 48 H 7.057950 7.533792 8.547116 6.969642 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400273 4.187300 6.864883 4.128039 4.807173 22 C 6.649520 7.246363 1.368322 8.004911 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532542 4.156453 7.381300 5.129666 4.788940 26 C 9.123755 9.106412 2.508175 10.485429 10.473444 27 C 8.096049 7.515085 2.483990 9.392808 8.887789 28 C 10.319321 10.100443 3.778965 11.672534 11.478996 29 C 9.419340 8.686440 3.763419 10.697820 10.046575 30 C 10.451216 9.912550 4.266727 11.768534 11.285605 31 C 11.805148 11.138219 5.704769 13.107082 12.500003 32 H 2.765456 3.843357 4.315227 3.984451 4.807872 33 H 4.122917 4.471167 3.654335 5.449174 5.722862 34 H 2.942332 4.211021 4.673939 4.230573 5.211019 35 H 4.556153 3.776736 4.068852 5.573184 4.937088 36 H 3.387585 2.956006 5.334729 4.162745 3.802221 37 H 4.577956 4.587848 4.291156 5.535413 5.539269 38 H 3.963754 2.855141 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333098 4.694749 7.089116 3.995682 5.206057 43 H 7.564738 8.281326 2.213398 8.911511 9.543468 44 H 5.406876 4.676012 8.122762 5.876329 5.191861 45 H 9.247604 9.498320 2.735502 10.612418 10.840038 46 H 7.326592 6.549367 2.672384 8.578587 7.911238 47 H 11.255773 11.134126 4.655525 12.617840 12.511306 48 H 9.758340 8.770120 4.633547 10.981283 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757418 8.824176 0.000000 24 C 7.927904 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218975 8.157930 0.000000 26 C 9.012337 3.023577 11.071411 1.401236 9.323906 27 C 8.091393 3.766468 9.712860 1.400757 7.972935 28 C 10.087387 4.405307 12.173984 2.421843 10.196547 29 C 9.271283 4.947954 10.947647 2.421763 8.973143 30 C 10.203605 5.203667 12.117464 2.791818 10.036472 31 C 11.465345 6.617549 13.394552 4.229877 11.154604 32 H 4.770391 4.231081 4.836001 5.697104 5.925030 33 H 3.246457 3.814676 6.102480 4.684919 3.888325 34 H 2.643254 4.438601 5.189349 5.964117 4.134463 35 H 6.320714 4.867876 5.699438 4.859999 6.509967 36 H 5.985841 5.798787 4.305958 6.373695 6.460861 37 H 6.875734 4.679307 5.931983 5.331531 7.535596 38 H 3.771416 5.620924 5.059967 5.619234 3.252220 39 H 4.683133 7.216717 3.372613 7.354123 4.242469 40 H 4.579180 8.521099 2.162894 9.984526 5.827211 41 H 5.644784 9.388117 2.141289 9.781822 5.304565 42 H 1.081180 6.856188 4.882318 8.266436 3.151920 43 H 7.552455 1.079887 9.794431 2.941806 8.485302 44 H 3.135258 8.549822 5.752522 8.770831 1.080467 45 H 9.158515 2.728225 11.316549 2.161789 9.692109 46 H 7.445131 4.029846 8.801549 2.146367 7.210304 47 H 10.962573 5.069660 13.168884 3.406335 11.133980 48 H 9.599558 5.890135 11.099450 3.406530 9.076007 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151106 8.075787 7.530083 8.391201 33 H 5.786687 4.960759 6.884726 6.204636 7.063441 34 H 6.995803 6.430001 8.227364 7.750919 8.559113 35 H 6.180106 4.658279 7.120044 5.841369 6.973955 36 H 7.649648 6.346162 8.706528 7.581236 8.675791 37 H 6.462083 5.534642 7.555423 6.775208 7.690918 38 H 6.958603 5.260828 7.820166 6.350014 7.554617 39 H 8.744961 6.944585 9.631060 8.024003 9.310145 40 H 11.155501 10.227887 12.390989 11.559730 12.575299 41 H 11.162997 9.422672 12.094957 10.502516 11.794148 42 H 9.281074 8.591589 10.435908 9.826299 10.682643 43 H 2.917277 4.303910 4.247982 5.302288 5.277675 44 H 9.943441 8.441811 10.715182 9.332898 10.435089 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388738 3.331484 0.000000 34 H 9.937601 2.564115 1.782712 0.000000 35 H 8.222545 3.061683 4.264273 4.697653 0.000000 36 H 9.960119 2.503628 4.746092 4.523805 1.777639 37 H 9.003524 2.488680 4.907942 4.832004 1.774800 38 H 8.734654 4.038609 2.564730 3.506022 3.447965 39 H 10.467100 4.296947 4.513387 4.671070 3.444023 40 H 13.940336 4.520145 6.127556 4.696905 6.459969 41 H 12.944505 5.781691 6.577699 6.218657 5.487895 42 H 11.991171 4.678801 3.637619 2.535338 6.706580 43 H 6.619905 5.167467 4.629949 5.200454 5.930458 44 H 11.464972 6.865115 4.777784 5.186223 7.124153 45 H 4.587563 6.826808 5.993578 7.001216 6.635694 46 H 4.601497 5.589837 4.455419 5.929144 3.817628 47 H 2.673790 8.951768 7.780625 9.068271 8.134863 48 H 2.673132 8.066138 6.689277 8.290380 6.069896 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799587 0.000000 39 H 3.088053 4.628129 2.393978 0.000000 40 H 4.983736 6.205695 5.989705 4.955669 0.000000 41 H 4.457554 6.227718 4.728975 2.502537 4.297242 42 H 6.207351 6.992182 4.582392 5.347781 4.209568 43 H 6.843345 5.656727 6.599104 8.271672 9.361425 44 H 7.147119 8.296638 3.769569 4.603991 6.602428 45 H 7.950009 6.661738 7.479971 9.249003 11.194646 46 H 5.529050 4.944595 4.338247 5.922149 9.465317 47 H 9.687205 8.461145 8.854972 10.690887 13.299186 48 H 7.836170 7.198834 6.441500 8.002402 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430329 7.506897 0.000000 44 H 5.508098 4.168238 9.338730 0.000000 45 H 11.601067 9.305350 2.268891 10.390942 0.000000 46 H 8.400470 8.012735 4.772820 7.647688 4.294946 47 H 13.148235 11.264309 4.704694 11.663046 2.461865 48 H 10.447012 10.245266 6.322069 9.321098 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867667323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2419 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2277 86. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000589 -0.000003147 -0.000001973 2 9 0.000000389 -0.000002431 -0.000000328 3 9 -0.000000204 0.000001257 0.000000228 4 8 -0.000000256 0.000001431 0.000000629 5 7 0.000000029 -0.000001155 0.000002989 6 7 0.000000152 -0.000000224 -0.000001443 7 7 -0.000000313 0.000000175 0.000003812 8 7 -0.000000096 -0.000001207 0.000005090 9 7 -0.000000346 0.000002756 -0.000000612 10 6 -0.000000008 0.000000008 0.000000188 11 6 0.000000163 -0.000000448 -0.000001605 12 6 0.000000130 -0.000001403 0.000001395 13 6 -0.000000075 0.000000354 0.000000193 14 6 0.000000010 0.000001014 -0.000002785 15 6 0.000000212 -0.000001094 -0.000001601 16 6 0.000000142 -0.000000878 -0.000000076 17 6 -0.000000328 0.000001926 0.000000465 18 6 0.000000293 -0.000001146 -0.000001524 19 6 0.000000104 -0.000000619 -0.000000063 20 6 -0.000000388 0.000002248 0.000000476 21 6 0.000000081 -0.000002004 0.000003699 22 6 0.000000551 -0.000002726 -0.000001800 23 6 -0.000000174 0.000000974 0.000000233 24 6 0.000000114 -0.000000315 -0.000001351 25 6 -0.000000350 0.000000133 0.000005124 26 6 0.000000342 -0.000001136 -0.000001703 27 6 -0.000000111 0.000001381 -0.000000870 28 6 0.000000183 -0.000000335 -0.000001694 29 6 -0.000000156 0.000002145 -0.000000493 30 6 -0.000000056 0.000001295 -0.000000994 31 6 -0.000000579 0.000002029 -0.000000606 32 1 0.000000355 -0.000001420 -0.000002014 33 1 0.000000117 -0.000001423 0.000001571 34 1 0.000000351 -0.000002586 0.000000936 35 1 -0.000000160 0.000002011 -0.000002406 36 1 -0.000000057 0.000001483 -0.000002792 37 1 0.000000148 0.000000666 -0.000004046 38 1 -0.000000365 0.000001536 0.000001825 39 1 -0.000000490 0.000002909 0.000000666 40 1 0.000000269 -0.000001613 -0.000000267 41 1 -0.000000586 0.000003472 0.000000694 42 1 0.000000291 -0.000003134 0.000003255 43 1 0.000000709 -0.000003726 -0.000001877 44 1 -0.000000537 0.000001029 0.000006051 45 1 0.000000503 -0.000002443 -0.000002116 46 1 -0.000000286 0.000002007 -0.000000539 47 1 0.000000236 -0.000001045 -0.000001776 48 1 -0.000000543 0.000003417 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001656 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 0.000000067 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= -2.00D-11 DEPred=-4.83D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.30072082D-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: 0.19054 0.80946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 0.00000 2.53240 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 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0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 -0.00000 0.00000 -0.00000 -0.00081 D99 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.761548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554378 2.612624 2 9 0 -3.554112 -0.918773 1.742598 3 9 0 -6.940534 -0.985289 -1.485676 4 8 0 -0.784111 0.303329 -1.225310 5 7 0 -2.199486 2.004267 0.782263 6 7 0 1.568154 -1.038735 0.239118 7 7 0 -1.991299 2.741573 -0.328050 8 7 0 -3.824380 3.467277 0.764437 9 7 0 8.693705 0.786752 -1.728519 10 6 0 -1.506141 -0.181078 -0.119013 11 6 0 -0.868127 -1.540052 0.288636 12 6 0 -1.384175 0.833182 1.043669 13 6 0 -2.976523 -0.397996 -0.489641 14 6 0 -0.782415 -2.491859 -0.907149 15 6 0 0.497506 -1.352341 0.898681 16 6 0 -3.934371 -0.761379 0.455042 17 6 0 -3.421648 -0.240894 -1.802850 18 6 0 2.667403 -0.934161 1.067759 19 6 0 -5.270290 -0.964701 0.156671 20 6 0 -4.753930 -0.436089 -2.156038 21 6 0 -3.301395 2.439510 1.411880 22 6 0 2.413737 -1.176005 2.390433 23 6 0 -5.653372 -0.794682 -1.165189 24 6 0 3.972003 -0.574264 0.481008 25 6 0 -2.989413 3.607827 -0.293994 26 6 0 5.156444 -0.667267 1.223915 27 6 0 4.031450 -0.129841 -0.846048 28 6 0 6.373273 -0.316078 0.661465 29 6 0 5.243961 0.222345 -1.419643 30 6 0 6.418307 0.131016 -0.664603 31 6 0 7.678725 0.494253 -1.254025 32 1 0 -1.521189 -1.971803 1.054351 33 1 0 -0.339220 1.142137 1.125836 34 1 0 -1.713636 0.407239 1.991266 35 1 0 -0.121852 -2.072996 -1.666958 36 1 0 -1.771667 -2.649986 -1.342622 37 1 0 -0.383958 -3.456936 -0.587177 38 1 0 -1.023636 1.239243 -1.343979 39 1 0 -2.696353 0.033152 -2.559912 40 1 0 -5.980226 -1.242366 0.925470 41 1 0 -5.096618 -0.315129 -3.176451 42 1 0 -3.668975 1.986795 2.322311 43 1 0 3.092686 -1.145333 3.229626 44 1 0 -3.111399 4.364572 -1.055483 45 1 0 5.134143 -1.028049 2.246465 46 1 0 3.114005 -0.062513 -1.418687 47 1 0 7.288005 -0.391199 1.238457 48 1 0 5.287308 0.568519 -2.446186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533255 4.239684 6.295226 0.000000 5 N 4.974390 3.361758 6.046364 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873395 7 N 5.886104 4.486436 6.302740 2.864858 1.348984 8 N 7.043132 4.501920 5.882072 4.817977 2.186549 9 N 9.345892 12.843929 15.736218 9.503469 11.244910 10 C 3.802844 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569193 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416555 2.827082 14 C 3.953739 4.144643 6.366072 2.813238 5.007729 15 C 1.744949 4.161224 7.819483 2.982469 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258027 9.941584 4.324638 5.692317 19 C 6.533483 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595011 21 C 5.818005 3.383978 5.776540 4.225490 1.341662 22 C 1.715563 6.008417 10.127338 5.048590 5.829423 23 C 7.477919 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638894 11.095956 5.128577 6.695286 25 C 7.008508 4.995668 6.174802 4.080493 2.086557 26 C 4.699586 8.729610 12.400803 6.498535 7.838486 27 C 4.972453 8.053834 11.023854 4.849856 6.784569 28 C 6.074763 10.004252 13.502426 7.427768 8.882049 29 C 6.290037 9.418493 12.244373 6.031747 7.964204 30 C 6.756563 10.312411 13.430523 7.226265 8.936938 31 C 8.190394 11.711235 14.695763 8.465038 10.198317 32 H 2.790084 2.390676 6.065827 3.303992 4.042678 33 H 3.267960 3.868239 7.411024 2.535629 2.078918 34 H 3.213932 2.281994 6.430297 3.349802 2.061125 35 H 4.399212 4.973702 6.907271 2.506104 5.190310 36 H 4.819707 3.961413 5.432207 3.116264 5.134222 37 H 3.893099 4.681880 7.064349 3.834961 5.915762 38 H 5.159789 4.537323 6.322840 0.973340 2.547310 39 H 6.417854 4.489265 4.494917 2.347515 3.911816 40 H 6.950561 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965061 5.834136 4.872588 2.128720 43 H 2.451873 6.814874 11.087163 6.080677 6.626964 44 H 7.964913 5.994913 6.593053 4.683888 3.127289 45 H 4.425598 8.703540 12.638375 6.989386 8.069755 46 H 4.903154 7.429044 10.097017 3.920018 6.111379 47 H 6.776311 10.866647 14.499144 8.468269 9.795860 48 H 7.116033 9.895891 12.363537 6.198629 8.278668 6 7 8 9 10 6 N 0.000000 7 N 5.223228 0.000000 8 N 7.046952 2.253966 0.000000 9 N 7.614295 10.952258 13.042335 0.000000 10 C 3.211716 2.970011 4.411940 10.371310 0.000000 11 C 2.487817 4.469243 5.834310 10.045475 1.555652 12 C 3.587146 2.427380 3.601532 10.452313 1.547717 13 C 4.647120 3.294492 4.151134 11.795451 1.531810 14 C 2.991768 5.402367 6.896308 10.060855 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081597 4.241386 12.908639 2.561756 17 C 5.450166 3.621608 4.528100 12.159086 2.551089 18 C 1.380554 6.096131 7.849071 6.862728 4.403865 19 C 6.839342 4.972244 4.701326 14.199109 3.854723 20 C 6.787393 4.590339 4.962812 13.509886 3.842218 21 C 6.098038 2.198852 1.322498 12.509042 3.526195 22 C 2.315602 6.491680 7.944686 7.762486 4.759479 23 C 7.360847 5.159136 5.023243 14.444961 4.320940 24 C 2.460231 6.870976 8.786238 5.387843 5.524914 25 C 6.530403 1.322039 1.355434 12.104197 4.072655 26 C 3.739471 8.069636 9.897514 4.831486 6.813947 27 C 2.841038 6.692297 8.789027 4.832756 5.585348 28 C 4.877477 8.960716 10.877340 3.508941 7.919124 29 C 4.225325 7.738674 9.875961 3.509230 6.886092 30 C 5.070406 8.811909 10.866712 2.596025 7.949336 31 C 6.474458 9.970819 12.051327 1.157967 9.279336 32 H 3.328552 4.934364 5.913741 10.940661 2.140959 33 H 3.029942 2.720541 4.205143 9.479841 2.159224 34 H 3.991367 3.302339 3.914612 11.058643 2.200556 35 H 2.749353 5.335502 7.093308 9.268010 2.809225 36 H 4.031431 5.490584 6.787801 11.021983 2.768255 37 H 3.215774 6.408760 7.849082 10.085412 3.494241 38 H 3.796414 2.055597 4.153760 9.735469 1.936663 39 H 5.212440 3.579644 4.910902 11.445198 2.724058 40 H 7.582255 5.775347 5.182118 15.049427 4.715371 41 H 7.523889 5.205750 5.608546 13.909841 4.717778 42 H 6.396955 3.226252 2.154750 13.064654 3.916323 43 H 3.358377 7.322021 8.671743 7.725773 5.769954 44 H 7.264292 2.101882 2.150719 12.353714 4.910882 45 H 4.092167 8.462275 10.132102 5.636000 7.099733 46 H 2.467992 5.925919 8.084964 5.652460 4.800933 47 H 5.842490 9.918351 11.772750 3.488053 8.900780 48 H 4.860683 7.885860 10.086316 3.488010 7.220012 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420335 5.879359 4.269418 2.216284 19 C 4.441564 4.372761 2.449539 4.858492 5.828234 20 C 4.721719 4.817097 2.436700 4.643151 6.143973 21 C 4.797853 2.528162 3.431147 6.003463 5.391952 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566518 7.018207 5.311181 3.584967 25 C 5.598212 3.473441 4.010620 6.515595 6.179348 26 C 6.158892 6.712938 8.315884 6.568152 4.720255 27 C 5.223222 5.816135 7.022152 5.362477 4.126420 28 C 7.353569 7.851425 9.420745 7.641888 5.971160 29 C 6.586492 7.097409 8.296149 6.629236 5.512087 30 C 7.536130 8.018102 9.411339 7.667380 6.300801 31 C 8.920026 9.355769 10.719827 8.979314 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897962 4.203897 3.029688 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907361 40 H 5.160207 5.044359 3.426037 5.651280 6.478721 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941582 2.861129 3.751505 6.230568 5.525948 43 H 4.949067 5.360523 7.157286 5.826015 3.494441 44 H 6.457826 4.456508 4.797961 7.242708 7.037474 45 H 6.334231 6.884719 8.582898 6.862484 4.839431 46 H 4.577712 5.205678 6.170105 4.620117 3.725576 47 H 8.291231 8.760351 10.408982 8.610929 6.866595 48 H 7.057953 7.533779 8.547112 6.969656 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767389 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400278 4.187305 6.864883 4.128045 4.807179 22 C 6.649521 7.246363 1.368322 8.004912 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908630 7.745529 1.475054 9.256220 9.116743 25 C 4.532545 4.156456 7.381300 5.129670 4.788944 26 C 9.123757 9.106414 2.508175 10.485431 10.473445 27 C 8.096047 7.515083 2.483990 9.392806 8.887787 28 C 10.319323 10.100445 3.778964 11.672536 11.478997 29 C 9.419338 8.686439 3.763419 10.697819 10.046574 30 C 10.451216 9.912550 4.266727 11.768534 11.285605 31 C 11.805148 11.138219 5.704769 13.107082 12.500003 32 H 2.765456 3.843357 4.315227 3.984450 4.807872 33 H 4.122917 4.471168 3.654336 5.449174 5.722863 34 H 2.942332 4.211021 4.673941 4.230573 5.211019 35 H 4.556152 3.776734 4.068853 5.573182 4.937085 36 H 3.387583 2.956006 5.334729 4.162743 3.802220 37 H 4.577956 4.587848 4.291155 5.535412 5.539269 38 H 3.963754 2.855141 4.915683 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654290 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333105 4.694754 7.089116 3.995689 5.206064 43 H 7.564738 8.281327 2.213398 8.911512 9.543468 44 H 5.406879 4.676016 8.122763 5.876332 5.191866 45 H 9.247608 9.498322 2.735502 10.612421 10.840039 46 H 7.326587 6.549363 2.672384 8.578584 7.911235 47 H 11.255777 11.134129 4.655525 12.617843 12.511308 48 H 9.758336 8.770117 4.633547 10.981281 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757424 8.824177 0.000000 24 C 7.927904 2.536965 9.767619 0.000000 25 C 2.091005 7.699690 5.218980 8.157930 0.000000 26 C 9.012349 3.023578 11.071412 1.401236 9.323919 27 C 8.091379 3.766466 9.712859 1.400757 7.972919 28 C 10.087397 4.405308 12.173985 2.421843 10.196560 29 C 9.271270 4.947953 10.947646 2.421763 8.973128 30 C 10.203604 5.203666 12.117464 2.791818 10.036472 31 C 11.465343 6.617548 13.394553 4.229876 11.154603 32 H 4.770393 4.231081 4.836001 5.697104 5.925031 33 H 3.246456 3.814677 6.102481 4.684921 3.888325 34 H 2.643254 4.438604 5.189348 5.964119 4.134463 35 H 6.320716 4.867877 5.699436 4.860000 6.509968 36 H 5.985844 5.798787 4.305957 6.373696 6.460864 37 H 6.875736 4.679306 5.931982 5.331530 7.535598 38 H 3.771417 5.620925 5.059967 5.619235 3.252220 39 H 4.683137 7.216717 3.372613 7.354123 4.242473 40 H 4.579186 8.521099 2.162894 9.984526 5.827215 41 H 5.644790 9.388117 2.141289 9.781822 5.304570 42 H 1.081180 6.856189 4.882325 8.266436 3.151920 43 H 7.552454 1.079887 9.794431 2.941806 8.485302 44 H 3.135258 8.549822 5.752527 8.770831 1.080467 45 H 9.158536 2.728228 11.316550 2.161789 9.692133 46 H 7.445105 4.029844 8.801547 2.146367 7.210274 47 H 10.962590 5.069661 13.168886 3.406335 11.133999 48 H 9.599537 5.890133 11.099448 3.406530 9.075982 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805979 6.151108 8.075785 7.530085 8.391201 33 H 5.786700 4.960747 6.884737 6.204627 7.063442 34 H 6.995813 6.429993 8.227373 7.750912 8.559115 35 H 6.180100 4.658289 7.120039 5.841379 6.973957 36 H 7.649642 6.346171 8.706523 7.581244 8.675792 37 H 6.462071 5.534655 7.555413 6.775219 7.690918 38 H 6.958611 5.260820 7.820173 6.350007 7.554617 39 H 8.744962 6.944583 9.631062 8.024002 9.310146 40 H 11.155503 10.227886 12.390991 11.559728 12.575299 41 H 11.162998 9.422672 12.094958 10.502516 11.794149 42 H 9.281085 8.591576 10.435917 9.826287 10.682641 43 H 2.917280 4.303907 4.247984 5.302285 5.277674 44 H 9.943455 8.441795 10.715195 9.332883 10.435089 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388739 3.331483 0.000000 34 H 9.937602 2.564115 1.782712 0.000000 35 H 8.222547 3.061683 4.264273 4.697653 0.000000 36 H 9.960120 2.503628 4.746092 4.523804 1.777639 37 H 9.003524 2.488680 4.907941 4.832003 1.774800 38 H 8.734655 4.038609 2.564731 3.506022 3.447964 39 H 10.467101 4.296947 4.513387 4.671070 3.444022 40 H 13.940337 4.520144 6.127556 4.696904 6.459967 41 H 12.944505 5.781691 6.577700 6.218656 5.487893 42 H 11.991169 4.678804 3.637618 2.535338 6.706582 43 H 6.619903 5.167467 4.629949 5.200456 5.930459 44 H 11.464971 6.865116 4.777784 5.186223 7.124154 45 H 4.587563 6.826803 5.993598 7.001232 6.635682 46 H 4.601497 5.589841 4.455395 5.929129 3.817649 47 H 2.673790 8.951765 7.780641 9.068284 8.134855 48 H 2.673132 8.066141 6.689261 8.290369 6.069911 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088053 4.628128 2.393978 0.000000 40 H 4.983734 6.205694 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728976 2.502537 4.297242 42 H 6.207354 6.992185 4.582394 5.347786 4.209576 43 H 6.843345 5.656726 6.599104 8.271672 9.361425 44 H 7.147122 8.296640 3.769570 4.603994 6.602431 45 H 7.949996 6.661716 7.479983 9.249004 11.194649 46 H 5.529068 4.944619 4.338228 5.922145 9.465314 47 H 9.687196 8.461130 8.854982 10.690889 13.299188 48 H 7.836183 7.198852 6.441487 8.002400 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430329 7.506897 0.000000 44 H 5.508104 4.168238 9.338730 0.000000 45 H 11.601067 9.305370 2.268900 10.390966 0.000000 46 H 8.400469 8.012711 4.772815 7.647657 4.294946 47 H 13.148236 11.264324 4.704697 11.663067 2.461866 48 H 10.447012 10.245246 6.322064 9.321071 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865766311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000594 -0.000003178 -0.000002010 2 9 0.000000396 -0.000002427 -0.000000334 3 9 -0.000000197 0.000001264 0.000000246 4 8 -0.000000258 0.000001432 0.000000623 5 7 0.000000085 -0.000001130 0.000003037 6 7 0.000000179 -0.000000166 -0.000001448 7 7 -0.000000246 0.000000186 0.000003805 8 7 -0.000000121 -0.000001255 0.000005045 9 7 -0.000000389 0.000002747 -0.000000595 10 6 -0.000000019 -0.000000017 0.000000200 11 6 0.000000146 -0.000000426 -0.000001613 12 6 0.000000097 -0.000001398 0.000001410 13 6 -0.000000059 0.000000372 0.000000106 14 6 0.000000016 0.000000998 -0.000002802 15 6 0.000000250 -0.000001109 -0.000001533 16 6 0.000000073 -0.000000896 -0.000000030 17 6 -0.000000298 0.000001918 0.000000493 18 6 0.000000195 -0.000001147 -0.000001588 19 6 0.000000163 -0.000000614 -0.000000006 20 6 -0.000000422 0.000002242 0.000000495 21 6 0.000000051 -0.000002026 0.000003678 22 6 0.000000582 -0.000002755 -0.000001759 23 6 -0.000000180 0.000000991 0.000000145 24 6 0.000000154 -0.000000306 -0.000001347 25 6 -0.000000403 0.000000150 0.000005170 26 6 0.000000344 -0.000001103 -0.000001690 27 6 -0.000000149 0.000001330 -0.000000877 28 6 0.000000111 -0.000000359 -0.000001476 29 6 -0.000000273 0.000002100 -0.000000576 30 6 -0.000000140 0.000001280 -0.000000995 31 6 -0.000000321 0.000002112 -0.000000716 32 1 0.000000357 -0.000001418 -0.000002011 33 1 0.000000122 -0.000001431 0.000001553 34 1 0.000000362 -0.000002576 0.000000937 35 1 -0.000000158 0.000002015 -0.000002400 36 1 -0.000000052 0.000001488 -0.000002789 37 1 0.000000143 0.000000671 -0.000004043 38 1 -0.000000369 0.000001538 0.000001826 39 1 -0.000000486 0.000002906 0.000000670 40 1 0.000000256 -0.000001610 -0.000000270 41 1 -0.000000586 0.000003475 0.000000693 42 1 0.000000295 -0.000003120 0.000003251 43 1 0.000000705 -0.000003737 -0.000001880 44 1 -0.000000530 0.000001024 0.000006044 45 1 0.000000501 -0.000002383 -0.000002119 46 1 -0.000000263 0.000001954 -0.000000552 47 1 0.000000262 -0.000000986 -0.000001759 48 1 -0.000000522 0.000003379 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 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= -1.18D-11 DEPred=-2.76D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.32891749D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 -0.00000 0.00000 -0.00000 -0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00000 -0.00000 3.02888 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 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D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-4.136161D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554385 2.612622 2 9 0 -3.554111 -0.918770 1.742599 3 9 0 -6.940536 -0.985284 -1.485671 4 8 0 -0.784111 0.303326 -1.225313 5 7 0 -2.199482 2.004266 0.782261 6 7 0 1.568153 -1.038736 0.239118 7 7 0 -1.991295 2.741572 -0.328053 8 7 0 -3.824377 3.467277 0.764435 9 7 0 8.693703 0.786761 -1.728516 10 6 0 -1.506140 -0.181079 -0.119014 11 6 0 -0.868127 -1.540054 0.288635 12 6 0 -1.384171 0.833181 1.043667 13 6 0 -2.976523 -0.397996 -0.489640 14 6 0 -0.782417 -2.491862 -0.907150 15 6 0 0.497505 -1.352344 0.898680 16 6 0 -3.934371 -0.761377 0.455043 17 6 0 -3.421649 -0.240894 -1.802849 18 6 0 2.667402 -0.934164 1.067758 19 6 0 -5.270291 -0.964697 0.156674 20 6 0 -4.753932 -0.436088 -2.156036 21 6 0 -3.301391 2.439510 1.411879 22 6 0 2.413736 -1.176012 2.390433 23 6 0 -5.653373 -0.794679 -1.165186 24 6 0 3.972002 -0.574264 0.481008 25 6 0 -2.989410 3.607826 -0.293996 26 6 0 5.156443 -0.667265 1.223916 27 6 0 4.031449 -0.129842 -0.846047 28 6 0 6.373271 -0.316074 0.661467 29 6 0 5.243960 0.222346 -1.419642 30 6 0 6.418306 0.131021 -0.664601 31 6 0 7.678723 0.494260 -1.254022 32 1 0 -1.521190 -1.971804 1.054350 33 1 0 -0.339217 1.142135 1.125832 34 1 0 -1.713632 0.407239 1.991265 35 1 0 -0.121852 -2.072999 -1.666958 36 1 0 -1.771668 -2.649987 -1.342624 37 1 0 -0.383962 -3.456939 -0.587178 38 1 0 -1.023636 1.239241 -1.343982 39 1 0 -2.696355 0.033150 -2.559913 40 1 0 -5.980226 -1.242360 0.925474 41 1 0 -5.096621 -0.315129 -3.176449 42 1 0 -3.668970 1.986796 2.322310 43 1 0 3.092686 -1.145341 3.229625 44 1 0 -3.111396 4.364570 -1.055487 45 1 0 5.134141 -1.028046 2.246467 46 1 0 3.114004 -0.062516 -1.418688 47 1 0 7.288003 -0.391192 1.238460 48 1 0 5.287307 0.568520 -2.446185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533258 4.239684 6.295226 0.000000 5 N 4.974393 3.361757 6.046364 2.987780 0.000000 6 N 2.561299 5.339704 8.681909 3.078771 4.873392 7 N 5.886107 4.486435 6.302739 2.864858 1.348984 8 N 7.043134 4.501917 5.882068 4.817976 2.186549 9 N 9.345892 12.843925 15.736218 9.503467 11.244901 10 C 3.802845 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569196 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953737 4.144644 6.366074 2.813237 5.007729 15 C 1.744948 4.161223 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258025 9.941584 4.324639 5.692315 19 C 6.533482 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595011 21 C 5.818007 3.383976 5.776538 4.225489 1.341662 22 C 1.715563 6.008416 10.127338 5.048592 5.829423 23 C 7.477918 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638892 11.095956 5.128577 6.695281 25 C 7.008512 4.995666 6.174799 4.080492 2.086557 26 C 4.699586 8.729607 12.400802 6.498535 7.838480 27 C 4.972453 8.053832 11.023854 4.849855 6.784564 28 C 6.074763 10.004249 13.502426 7.427767 8.882042 29 C 6.290037 9.418490 12.244373 6.031746 7.964198 30 C 6.756563 10.312408 13.430523 7.226264 8.936931 31 C 8.190394 11.711231 14.695763 8.465036 10.198309 32 H 2.790084 2.390677 6.065826 3.303992 4.042679 33 H 3.267965 3.868239 7.411024 2.535629 2.078918 34 H 3.213933 2.281994 6.430297 3.349802 2.061125 35 H 4.399211 4.973703 6.907275 2.506104 5.190310 36 H 4.819706 3.961416 5.432209 3.116262 5.134222 37 H 3.893097 4.681881 7.064350 3.834961 5.915762 38 H 5.159792 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950560 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674315 2.965058 5.834134 4.872587 2.128720 43 H 2.451873 6.814872 11.087163 6.080679 6.626965 44 H 7.964917 5.994912 6.593050 4.683887 3.127289 45 H 4.425598 8.703537 12.638375 6.989386 8.069749 46 H 4.903154 7.429042 10.097018 3.920017 6.111375 47 H 6.776311 10.866643 14.499144 8.468268 9.795852 48 H 7.116033 9.895889 12.363537 6.198627 8.278662 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046949 2.253966 0.000000 9 N 7.614295 10.952250 13.042327 0.000000 10 C 3.211715 2.970011 4.411939 10.371307 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587143 2.427380 3.601532 10.452306 1.547717 13 C 4.647119 3.294492 4.151132 11.795450 1.531810 14 C 2.991769 5.402367 6.896307 10.060857 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513739 4.081597 4.241383 12.908637 2.561756 17 C 5.450166 3.621608 4.528098 12.159086 2.551089 18 C 1.380554 6.096129 7.849069 6.862728 4.403864 19 C 6.839341 4.972243 4.701323 14.199108 3.854723 20 C 6.787393 4.590338 4.962810 13.509886 3.842218 21 C 6.098034 2.198852 1.322498 12.509034 3.526194 22 C 2.315602 6.491681 7.944687 7.762486 4.759479 23 C 7.360847 5.159135 5.023239 14.444961 4.320940 24 C 2.460231 6.870972 8.786234 5.387843 5.524913 25 C 6.530401 1.322040 1.355434 12.104188 4.072654 26 C 3.739471 8.069631 9.897509 4.831486 6.813945 27 C 2.841038 6.692293 8.789022 4.832756 5.585346 28 C 4.877477 8.960710 10.877333 3.508941 7.919122 29 C 4.225325 7.738668 9.875955 3.509230 6.886090 30 C 5.070406 8.811903 10.866705 2.596025 7.949334 31 C 6.474458 9.970811 12.051319 1.157967 9.279333 32 H 3.328552 4.934364 5.913740 10.940661 2.140959 33 H 3.029938 2.720541 4.205143 9.479833 2.159224 34 H 3.991363 3.302339 3.914612 11.058636 2.200556 35 H 2.749353 5.335502 7.093308 9.268011 2.809225 36 H 4.031432 5.490583 6.787800 11.021985 2.768254 37 H 3.215777 6.408760 7.849081 10.085417 3.494241 38 H 3.796413 2.055597 4.153759 9.735465 1.936663 39 H 5.212441 3.579645 4.910901 11.445198 2.724058 40 H 7.582254 5.775346 5.182114 15.049425 4.715371 41 H 7.523890 5.205750 5.608544 13.909842 4.717778 42 H 6.396952 3.226252 2.154750 13.064645 3.916322 43 H 3.358377 7.322023 8.671745 7.725773 5.769955 44 H 7.264289 2.101882 2.150719 12.353706 4.910881 45 H 4.092168 8.462270 10.132097 5.636000 7.099732 46 H 2.467991 5.925916 8.084961 5.652460 4.800931 47 H 5.842490 9.918344 11.772742 3.488053 8.900778 48 H 4.860682 7.885854 10.086310 3.488010 7.220010 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420332 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721719 4.817097 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431145 6.003462 5.391951 22 C 3.914168 4.502747 6.160765 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566514 7.018207 5.311182 3.584967 25 C 5.598212 3.473441 4.010618 6.515594 6.179348 26 C 6.158893 6.712933 8.315883 6.568154 4.720256 27 C 5.223222 5.816131 7.022151 5.362478 4.126420 28 C 7.353570 7.851419 9.420744 7.641890 5.971160 29 C 6.586492 7.097403 8.296147 6.629237 5.512087 30 C 7.536130 8.018096 9.411337 7.667382 6.300801 31 C 8.920026 9.355763 10.719825 8.979316 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203897 3.029686 35 H 2.159931 4.169751 3.512956 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160207 5.044359 3.426037 5.651282 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751504 6.230568 5.525947 43 H 4.949067 5.360523 7.157287 5.826014 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334232 6.884715 8.582897 6.862486 4.839431 46 H 4.577711 5.205675 6.170105 4.620117 3.725576 47 H 8.291232 8.760345 10.408981 8.610931 6.866595 48 H 7.057953 7.533773 8.547111 6.969657 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400276 4.187303 6.864881 4.128042 4.807178 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745529 1.475054 9.256219 9.116744 25 C 4.532543 4.156455 7.381299 5.129668 4.788943 26 C 9.123756 9.106414 2.508175 10.485430 10.473445 27 C 8.096046 7.515083 2.483990 9.392805 8.887788 28 C 10.319321 10.100444 3.778965 11.672534 11.478997 29 C 9.419337 8.686439 3.763419 10.697818 10.046574 30 C 10.451215 9.912550 4.266727 11.768533 11.285605 31 C 11.805146 11.138219 5.704769 13.107081 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471167 3.654333 5.449174 5.722863 34 H 2.942332 4.211021 4.673937 4.230573 5.211020 35 H 4.556154 3.776736 4.068852 5.573185 4.937088 36 H 3.387586 2.956006 5.334730 4.162746 3.802221 37 H 4.577957 4.587848 4.291157 5.535413 5.539269 38 H 3.963753 2.855141 4.915683 5.014318 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333102 4.694753 7.089113 3.995687 5.206062 43 H 7.564738 8.281327 2.213398 8.911511 9.543469 44 H 5.406877 4.676015 8.122762 5.876330 5.191864 45 H 9.247607 9.498322 2.735502 10.612420 10.840039 46 H 7.326586 6.549364 2.672384 8.578583 7.911236 47 H 11.255775 11.134128 4.655525 12.617841 12.511308 48 H 9.758335 8.770117 4.633547 10.981280 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757422 8.824176 0.000000 24 C 7.927900 2.536965 9.767619 0.000000 25 C 2.091005 7.699691 5.218977 8.157926 0.000000 26 C 9.012343 3.023578 11.071412 1.401236 9.323914 27 C 8.091374 3.766466 9.712859 1.400757 7.972915 28 C 10.087390 4.405307 12.173984 2.421843 10.196553 29 C 9.271264 4.947953 10.947646 2.421763 8.973122 30 C 10.203597 5.203666 12.117464 2.791818 10.036465 31 C 11.465335 6.617548 13.394552 4.229876 11.154595 32 H 4.770392 4.231081 4.836000 5.697104 5.925030 33 H 3.246456 3.814678 6.102481 4.684915 3.888325 34 H 2.643254 4.438602 5.189349 5.964114 4.134463 35 H 6.320715 4.867876 5.699439 4.860000 6.509968 36 H 5.985843 5.798787 4.305959 6.373696 6.460862 37 H 6.875735 4.679306 5.931983 5.331534 7.535597 38 H 3.771417 5.620927 5.059967 5.619233 3.252220 39 H 4.683136 7.216718 3.372613 7.354123 4.242472 40 H 4.579184 8.521098 2.162894 9.984525 5.827212 41 H 5.644789 9.388118 2.141289 9.781823 5.304569 42 H 1.081180 6.856188 4.882323 8.266430 3.151920 43 H 7.552455 1.079887 9.794431 2.941806 8.485304 44 H 3.135258 8.549824 5.752524 8.770828 1.080467 45 H 9.158531 2.728227 11.316550 2.161789 9.692128 46 H 7.445101 4.029844 8.801547 2.146367 7.210271 47 H 10.962582 5.069661 13.168885 3.406335 11.133992 48 H 9.599531 5.890133 11.099448 3.406530 9.075976 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075786 7.530085 8.391201 33 H 5.786694 4.960741 6.884730 6.204620 7.063435 34 H 6.995807 6.429988 8.227366 7.750907 8.559108 35 H 6.180101 4.658290 7.120041 5.841380 6.973958 36 H 7.649643 6.346171 8.706525 7.581245 8.675793 37 H 6.462076 5.534658 7.555418 6.775222 7.690922 38 H 6.958609 5.260818 7.820170 6.350004 7.554615 39 H 8.744963 6.944584 9.631062 8.024002 9.310146 40 H 11.155501 10.227885 12.390989 11.559727 12.575297 41 H 11.162998 9.422673 12.094959 10.502517 11.794150 42 H 9.281079 8.591571 10.435910 9.826281 10.682634 43 H 2.917279 4.303907 4.247983 5.302285 5.277674 44 H 9.943450 8.441791 10.715189 9.332877 10.435082 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388731 3.331484 0.000000 34 H 9.937595 2.564116 1.782712 0.000000 35 H 8.222548 3.061683 4.264272 4.697652 0.000000 36 H 9.960122 2.503629 4.746091 4.523805 1.777639 37 H 9.003529 2.488680 4.907941 4.832003 1.774801 38 H 8.734651 4.038609 2.564730 3.506022 3.447965 39 H 10.467101 4.296946 4.513387 4.671071 3.444023 40 H 13.940335 4.520144 6.127557 4.696905 6.459970 41 H 12.944506 5.781690 6.577700 6.218657 5.487895 42 H 11.991161 4.678803 3.637618 2.535338 6.706582 43 H 6.619903 5.167467 4.629951 5.200455 5.930458 44 H 11.464963 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826804 5.993593 7.001227 6.635683 46 H 4.601497 5.589841 4.455390 5.929124 3.817649 47 H 2.673790 8.951766 7.780634 9.068277 8.134856 48 H 2.673132 8.066141 6.689254 8.290363 6.069911 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799587 0.000000 39 H 3.088051 4.628128 2.393978 0.000000 40 H 4.983737 6.205695 5.989705 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207354 6.992184 4.582393 5.347785 4.209573 43 H 6.843344 5.656725 6.599107 8.271673 9.361424 44 H 7.147120 8.296639 3.769570 4.603994 6.602428 45 H 7.949999 6.661721 7.479982 9.249005 11.194647 46 H 5.529067 4.944621 4.338227 5.922146 9.465313 47 H 9.687198 8.461135 8.854980 10.690889 13.299187 48 H 7.836183 7.198856 6.441484 8.002400 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129714 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508102 4.168238 9.338733 0.000000 45 H 11.601068 9.305364 2.268898 10.390962 0.000000 46 H 8.400470 8.012707 4.772816 7.647654 4.294946 47 H 13.148237 11.264316 4.704696 11.663060 2.461866 48 H 10.447013 10.245240 6.322065 9.321065 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867563932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2341 2256. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000598 -0.000003143 -0.000001960 2 9 0.000000389 -0.000002430 -0.000000341 3 9 -0.000000209 0.000001257 0.000000230 4 8 -0.000000250 0.000001429 0.000000633 5 7 0.000000031 -0.000001146 0.000003003 6 7 0.000000106 -0.000000232 -0.000001460 7 7 -0.000000258 0.000000211 0.000003815 8 7 -0.000000115 -0.000001260 0.000005061 9 7 -0.000000404 0.000002729 -0.000000587 10 6 -0.000000023 -0.000000000 0.000000179 11 6 0.000000175 -0.000000446 -0.000001607 12 6 0.000000123 -0.000001399 0.000001398 13 6 -0.000000078 0.000000361 0.000000153 14 6 0.000000015 0.000001012 -0.000002792 15 6 0.000000317 -0.000001072 -0.000001611 16 6 0.000000135 -0.000000885 -0.000000042 17 6 -0.000000323 0.000001931 0.000000480 18 6 0.000000201 -0.000001135 -0.000001570 19 6 0.000000125 -0.000000625 -0.000000040 20 6 -0.000000390 0.000002253 0.000000486 21 6 0.000000056 -0.000002007 0.000003706 22 6 0.000000552 -0.000002755 -0.000001742 23 6 -0.000000167 0.000000979 0.000000189 24 6 0.000000162 -0.000000303 -0.000001333 25 6 -0.000000361 0.000000138 0.000005147 26 6 0.000000333 -0.000001124 -0.000001678 27 6 -0.000000158 0.000001352 -0.000000877 28 6 0.000000124 -0.000000364 -0.000001500 29 6 -0.000000273 0.000002116 -0.000000595 30 6 -0.000000141 0.000001272 -0.000000968 31 6 -0.000000284 0.000002122 -0.000000741 32 1 0.000000350 -0.000001421 -0.000002010 33 1 0.000000122 -0.000001426 0.000001565 34 1 0.000000349 -0.000002588 0.000000943 35 1 -0.000000163 0.000002012 -0.000002401 36 1 -0.000000056 0.000001485 -0.000002791 37 1 0.000000146 0.000000673 -0.000004047 38 1 -0.000000364 0.000001540 0.000001825 39 1 -0.000000494 0.000002913 0.000000671 40 1 0.000000263 -0.000001618 -0.000000266 41 1 -0.000000586 0.000003477 0.000000699 42 1 0.000000288 -0.000003137 0.000003247 43 1 0.000000706 -0.000003732 -0.000001878 44 1 -0.000000532 0.000001031 0.000006047 45 1 0.000000498 -0.000002390 -0.000002128 46 1 -0.000000274 0.000001963 -0.000000550 47 1 0.000000263 -0.000000999 -0.000001761 48 1 -0.000000522 0.000003383 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006047 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.77181411D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 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3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.708728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755238 -1.554362 2.612630 2 9 0 -3.554115 -0.918775 1.742597 3 9 0 -6.940530 -0.985302 -1.485684 4 8 0 -0.784110 0.303333 -1.225306 5 7 0 -2.199493 2.004269 0.782262 6 7 0 1.568155 -1.038731 0.239121 7 7 0 -1.991305 2.741575 -0.328051 8 7 0 -3.824389 3.467278 0.764433 9 7 0 8.693709 0.786736 -1.728526 10 6 0 -1.506141 -0.181074 -0.119010 11 6 0 -0.868125 -1.540047 0.288642 12 6 0 -1.384180 0.833186 1.043672 13 6 0 -2.976522 -0.397997 -0.489640 14 6 0 -0.782413 -2.491857 -0.907141 15 6 0 0.497507 -1.352333 0.898686 16 6 0 -3.934372 -0.761382 0.455040 17 6 0 -3.421645 -0.240896 -1.802851 18 6 0 2.667405 -0.934155 1.067760 19 6 0 -5.270290 -0.964709 0.156666 20 6 0 -4.753926 -0.436095 -2.156042 21 6 0 -3.301403 2.439512 1.411878 22 6 0 2.413739 -1.175992 2.390437 23 6 0 -5.653368 -0.794691 -1.165195 24 6 0 3.972005 -0.574262 0.481007 25 6 0 -2.989420 3.607828 -0.293997 26 6 0 5.156450 -0.667291 1.223906 27 6 0 4.031449 -0.129818 -0.846041 28 6 0 6.373279 -0.316107 0.661454 29 6 0 5.243960 0.222364 -1.419638 30 6 0 6.418310 0.131009 -0.664606 31 6 0 7.678728 0.494241 -1.254030 32 1 0 -1.521187 -1.971797 1.054358 33 1 0 -0.339227 1.142143 1.125841 34 1 0 -1.713643 0.407243 1.991268 35 1 0 -0.121852 -2.072993 -1.666952 36 1 0 -1.771665 -2.649988 -1.342613 37 1 0 -0.383953 -3.456932 -0.587167 38 1 0 -1.023638 1.239246 -1.343976 39 1 0 -2.696349 0.033152 -2.559911 40 1 0 -5.980226 -1.242376 0.925463 41 1 0 -5.096612 -0.315137 -3.176456 42 1 0 -3.668985 1.986797 2.322308 43 1 0 3.092689 -1.145314 3.229628 44 1 0 -3.111406 4.364572 -1.055487 45 1 0 5.134150 -1.028091 2.246450 46 1 0 3.114001 -0.062471 -1.418674 47 1 0 7.288014 -0.391247 1.238440 48 1 0 5.287305 0.568555 -2.446175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442011 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533252 4.239684 6.295226 0.000000 5 N 4.974388 3.361760 6.046366 2.987779 0.000000 6 N 2.561299 5.339708 8.681908 3.078771 4.873400 7 N 5.886100 4.486438 6.302742 2.864858 1.348984 8 N 7.043130 4.501923 5.882077 4.817977 2.186549 9 N 9.345892 12.843935 15.736216 9.503472 11.244924 10 C 3.802842 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350596 2.386869 3.818165 12 C 3.569191 2.875149 6.370052 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953740 4.144639 6.366068 2.813239 5.007729 15 C 1.744949 4.161226 7.819483 2.982467 4.307452 16 C 5.222686 1.351728 3.585183 3.725765 3.281113 17 C 6.218361 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258031 9.941584 4.324637 5.692323 19 C 6.533486 2.337207 2.342529 4.862466 4.316942 20 C 7.371678 4.107543 2.352072 4.143966 4.595012 21 C 5.818005 3.383981 5.776544 4.225490 1.341662 22 C 1.715563 6.008423 10.127340 5.048587 5.829425 23 C 7.477921 3.588525 1.340086 4.991888 4.853455 24 C 3.981457 7.638899 11.095956 5.128578 6.695295 25 C 7.008506 4.995671 6.174806 4.080493 2.086557 26 C 4.699586 8.729618 12.400803 6.498539 7.838507 27 C 4.972452 8.053836 11.023851 4.849852 6.784566 28 C 6.074763 10.004261 13.502426 7.427771 8.882070 29 C 6.290036 9.418496 12.244371 6.031746 7.964205 30 C 6.756562 10.312417 13.430522 7.226267 8.936950 31 C 8.190393 11.711241 14.695761 8.465040 10.198330 32 H 2.790085 2.390675 6.065828 3.303992 4.042678 33 H 3.267956 3.868240 7.411025 2.535630 2.078918 34 H 3.213932 2.281994 6.430297 3.349803 2.061125 35 H 4.399214 4.973698 6.907264 2.506105 5.190310 36 H 4.819708 3.961407 5.432201 3.116268 5.134222 37 H 3.893101 4.681877 7.064346 3.834962 5.915762 38 H 5.159785 4.537324 6.322840 0.973340 2.547310 39 H 6.417853 4.489265 4.494917 2.347515 3.911815 40 H 6.950565 2.580395 2.608046 5.832207 4.985494 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674314 2.965064 5.834140 4.872588 2.128720 43 H 2.451873 6.814880 11.087166 6.080673 6.626966 44 H 7.964910 5.994916 6.593058 4.683888 3.127289 45 H 4.425598 8.703550 12.638376 6.989391 8.069782 46 H 4.903153 7.429042 10.097014 3.920009 6.111363 47 H 6.776311 10.866657 14.499145 8.468275 9.795887 48 H 7.116032 9.895892 12.363533 6.198625 8.278662 6 7 8 9 10 6 N 0.000000 7 N 5.223233 0.000000 8 N 7.046957 2.253966 0.000000 9 N 7.614295 10.952272 13.042352 0.000000 10 C 3.211718 2.970011 4.411940 10.371314 0.000000 11 C 2.487817 4.469243 5.834311 10.045475 1.555652 12 C 3.587152 2.427380 3.601532 10.452325 1.547717 13 C 4.647120 3.294492 4.151136 11.795454 1.531810 14 C 2.991766 5.402368 6.896308 10.060852 2.546498 15 C 1.296017 4.945619 6.474987 8.868799 2.534197 16 C 5.513741 4.081599 4.241390 12.908643 2.561756 17 C 5.450165 3.621608 4.528101 12.159086 2.551089 18 C 1.380554 6.096135 7.849077 6.862727 4.403867 19 C 6.839342 4.972246 4.701331 14.199111 3.854723 20 C 6.787391 4.590339 4.962815 13.509884 3.842218 21 C 6.098044 2.198852 1.322498 12.509058 3.526196 22 C 2.315602 6.491681 7.944689 7.762486 4.759479 23 C 7.360846 5.159138 5.023247 14.444961 4.320940 24 C 2.460231 6.870984 8.786247 5.387842 5.524917 25 C 6.530408 1.322039 1.355434 12.104212 4.072655 26 C 3.739469 8.069655 9.897537 4.831486 6.813953 27 C 2.841041 6.692292 8.789023 4.832755 5.585347 28 C 4.877475 8.960737 10.877364 3.508941 7.919130 29 C 4.225327 7.738672 9.875961 3.509230 6.886092 30 C 5.070406 8.811921 10.866726 2.596025 7.949340 31 C 6.474458 9.970832 12.051342 1.157967 9.279340 32 H 3.328552 4.934364 5.913741 10.940660 2.140959 33 H 3.029950 2.720542 4.205143 9.479855 2.159224 34 H 3.991374 3.302339 3.914612 11.058656 2.200556 35 H 2.749352 5.335502 7.093308 9.268007 2.809224 36 H 4.031430 5.490585 6.787802 11.021981 2.768256 37 H 3.215769 6.408761 7.849083 10.085404 3.494241 38 H 3.796416 2.055596 4.153760 9.735475 1.936663 39 H 5.212438 3.579643 4.910902 11.445196 2.724058 40 H 7.582255 5.775349 5.182123 15.049430 4.715371 41 H 7.523887 5.205750 5.608549 13.909837 4.717778 42 H 6.396962 3.226252 2.154750 13.064670 3.916323 43 H 3.358377 7.322021 8.671745 7.725771 5.769954 44 H 7.264295 2.101882 2.150719 12.353729 4.910882 45 H 4.092164 8.462302 10.132134 5.636000 7.099740 46 H 2.467996 5.925899 8.084945 5.652460 4.800928 47 H 5.842488 9.918378 11.772783 3.488053 8.900787 48 H 4.860685 7.885850 10.086307 3.488009 7.220011 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061482 0.000000 15 C 1.507429 2.887604 3.860970 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845117 4.493061 17 C 3.547196 3.661640 1.395470 3.582551 4.888082 18 C 3.670709 4.420341 5.879360 4.269416 2.216284 19 C 4.441563 4.372762 2.449539 4.858488 5.828235 20 C 4.721719 4.817097 2.436700 4.643148 6.143972 21 C 4.797853 2.528162 3.431148 6.003463 5.391955 22 C 3.914168 4.502750 6.160766 4.777123 2.434823 23 C 5.056456 5.074943 2.789130 5.164607 6.511823 24 C 4.939292 5.566527 7.018209 5.311179 3.584967 25 C 5.598213 3.473441 4.010621 6.515596 6.179349 26 C 6.158890 6.712954 8.315888 6.568142 4.720254 27 C 5.223225 5.816135 7.022150 5.362483 4.126422 28 C 7.353568 7.851442 9.420749 7.641879 5.971159 29 C 6.586494 7.097411 8.296148 6.629240 5.512088 30 C 7.536130 8.018112 9.411341 7.667377 6.300801 31 C 8.920026 9.355780 10.719829 8.979311 7.721007 32 H 1.095088 2.808348 2.641738 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187528 2.640859 34 H 2.721356 1.089914 2.897962 4.203897 3.029692 35 H 2.159931 4.169752 3.512950 1.090458 2.735955 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697361 4.010986 1.092027 2.722879 38 H 3.227089 2.448620 2.687790 3.764326 3.749626 39 H 3.732508 3.917608 2.133169 3.573580 4.907360 40 H 5.160206 5.044360 3.426037 5.651275 6.478722 41 H 5.602446 5.736748 3.423540 5.338559 6.998337 42 H 4.941583 2.861129 3.751506 6.230568 5.525951 43 H 4.949067 5.360525 7.157288 5.826015 3.494441 44 H 6.457826 4.456508 4.797962 7.242709 7.037474 45 H 6.334226 6.884741 8.582903 6.862468 4.839428 46 H 4.577716 5.205668 6.170101 4.620132 3.725579 47 H 8.291228 8.760372 10.408987 8.610916 6.866593 48 H 7.057957 7.533776 8.547110 6.969665 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632400 6.767389 0.000000 19 C 1.383851 2.789462 7.989870 0.000000 20 C 2.755944 1.392055 8.106609 2.427897 0.000000 21 C 3.400281 4.187305 6.864890 4.128049 4.807181 22 C 6.649524 7.246363 1.368321 8.004915 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908633 7.745528 1.475054 9.256222 9.116742 25 C 4.532548 4.156457 7.381305 5.129674 4.788947 26 C 9.123763 9.106414 2.508175 10.485435 10.473445 27 C 8.096047 7.515080 2.483990 9.392806 8.887784 28 C 10.319328 10.100445 3.778964 11.672540 11.478997 29 C 9.419339 8.686437 3.763419 10.697819 10.046571 30 C 10.451219 9.912549 4.266727 11.768536 11.285603 31 C 11.805151 11.138219 5.704769 13.107084 12.500001 32 H 2.765456 3.843359 4.315227 3.984451 4.807874 33 H 4.122918 4.471167 3.654343 5.449175 5.722863 34 H 2.942332 4.211020 4.673949 4.230573 5.211019 35 H 4.556147 3.776729 4.068852 5.573175 4.937079 36 H 3.387578 2.956007 5.334728 4.162736 3.802218 37 H 4.577953 4.587848 4.291151 5.535409 5.539267 38 H 3.963754 2.855140 4.915684 5.014319 4.169085 39 H 3.354686 1.083650 6.547178 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869978 3.400266 1.083194 42 H 3.333108 4.694755 7.089124 3.995693 5.206065 43 H 7.564742 8.281326 2.213397 8.911516 9.543469 44 H 5.406882 4.676017 8.122767 5.876336 5.191869 45 H 9.247614 9.498324 2.735501 10.612426 10.840039 46 H 7.326584 6.549358 2.672384 8.578581 7.911231 47 H 11.255783 11.134130 4.655525 12.617848 12.511308 48 H 9.758335 8.770114 4.633547 10.981279 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757427 8.824178 0.000000 24 C 7.927914 2.536965 9.767619 0.000000 25 C 2.091005 7.699691 5.218983 8.157938 0.000000 26 C 9.012372 3.023579 11.071414 1.401236 9.323941 27 C 8.091377 3.766464 9.712857 1.400757 7.972914 28 C 10.087420 4.405308 12.173986 2.421843 10.196582 29 C 9.271271 4.947951 10.947644 2.421763 8.973126 30 C 10.203617 5.203665 12.117464 2.791818 10.036484 31 C 11.465358 6.617547 13.394552 4.229876 11.154617 32 H 4.770392 4.231081 4.836003 5.697104 5.925031 33 H 3.246455 3.814679 6.102481 4.684931 3.888324 34 H 2.643254 4.438610 5.189349 5.964129 4.134463 35 H 6.320715 4.867878 5.699429 4.859999 6.509968 36 H 5.985844 5.798787 4.305952 6.373694 6.460866 37 H 6.875736 4.679305 5.931979 5.331524 7.535599 38 H 3.771417 5.620923 5.059967 5.619237 3.252220 39 H 4.683136 7.216715 3.372613 7.354120 4.242472 40 H 4.579191 8.521103 2.162894 9.984529 5.827219 41 H 5.644792 9.388117 2.141289 9.781820 5.304572 42 H 1.081180 6.856194 4.882328 8.266446 3.151920 43 H 7.552458 1.079888 9.794433 2.941805 8.485302 44 H 3.135258 8.549822 5.752531 8.770838 1.080467 45 H 9.158567 2.728231 11.316552 2.161789 9.692163 46 H 7.445089 4.029841 8.801543 2.146367 7.210253 47 H 10.962620 5.069663 13.168888 3.406335 11.134030 48 H 9.599530 5.890131 11.099445 3.406530 9.075971 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151111 8.075783 7.530087 8.391200 33 H 5.786720 4.960747 6.884757 6.204630 7.063455 34 H 6.995831 6.429995 8.227390 7.750917 8.559126 35 H 6.180091 4.658297 7.120032 5.841384 6.973955 36 H 7.649633 6.346177 8.706515 7.581249 8.675790 37 H 6.462054 5.534661 7.555397 6.775222 7.690910 38 H 6.958620 5.260816 7.820183 6.350005 7.554623 39 H 8.744961 6.944579 9.631061 8.023998 9.310144 40 H 11.155507 10.227886 12.390995 11.559729 12.575302 41 H 11.162996 9.422668 12.094956 10.502512 11.794145 42 H 9.281108 8.591575 10.435941 9.826290 10.682655 43 H 2.917282 4.303903 4.247985 5.302281 5.277672 44 H 9.943476 8.441788 10.715217 9.332879 10.435101 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388752 3.331481 0.000000 34 H 9.937614 2.564113 1.782712 0.000000 35 H 8.222545 3.061683 4.264276 4.697653 0.000000 36 H 9.960118 2.503628 4.746093 4.523802 1.777639 37 H 9.003516 2.488681 4.907942 4.832003 1.774800 38 H 8.734661 4.038609 2.564731 3.506022 3.447965 39 H 10.467099 4.296950 4.513387 4.671070 3.444019 40 H 13.940339 4.520144 6.127557 4.696905 6.459960 41 H 12.944502 5.781693 6.577700 6.218656 5.487886 42 H 11.991184 4.678803 3.637617 2.535337 6.706582 43 H 6.619901 5.167468 4.629949 5.200462 5.930460 44 H 11.464984 6.865116 4.777784 5.186223 7.124154 45 H 4.587563 6.826798 5.993625 7.001256 6.635668 46 H 4.601497 5.589846 4.455383 5.929122 3.817667 47 H 2.673790 8.951762 7.780666 9.068306 8.134844 48 H 2.673132 8.066144 6.689258 8.290369 6.069922 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960516 4.799588 0.000000 39 H 3.088057 4.628130 2.393977 0.000000 40 H 4.983726 6.205690 5.989706 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207353 6.992186 4.582394 5.347786 4.209581 43 H 6.843345 5.656726 6.599101 8.271670 9.361431 44 H 7.147125 8.296641 3.769570 4.603994 6.602436 45 H 7.949981 6.661690 7.479996 9.249004 11.194654 46 H 5.529083 4.944638 4.338214 5.922139 9.465311 47 H 9.687184 8.461108 8.854995 10.690889 13.299195 48 H 7.836194 7.198863 6.441481 8.002395 11.899777 41 42 43 44 45 41 H 0.000000 42 H 6.129716 0.000000 43 H 10.430329 7.506902 0.000000 44 H 5.508106 4.168238 9.338729 0.000000 45 H 11.601065 9.305401 2.268908 10.390996 0.000000 46 H 8.400464 8.012698 4.772810 7.647634 4.294946 47 H 13.148234 11.264355 4.704700 11.663098 2.461866 48 H 10.447007 10.245241 6.322059 9.321057 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617844 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9862421436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2955. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2955. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000611 -0.000003203 -0.000001940 2 9 0.000000416 -0.000002419 -0.000000336 3 9 -0.000000178 0.000001283 0.000000257 4 8 -0.000000274 0.000001419 0.000000620 5 7 0.000000068 -0.000001118 0.000002950 6 7 0.000000451 -0.000000066 -0.000001485 7 7 -0.000000274 0.000000226 0.000003840 8 7 -0.000000147 -0.000001209 0.000005068 9 7 -0.000000353 0.000002788 -0.000000607 10 6 -0.000000017 0.000000016 0.000000186 11 6 0.000000104 -0.000000418 -0.000001660 12 6 0.000000075 -0.000001393 0.000001401 13 6 -0.000000004 0.000000365 0.000000172 14 6 0.000000016 0.000001011 -0.000002800 15 6 0.000000061 -0.000001173 -0.000001457 16 6 0.000000004 -0.000000901 -0.000000032 17 6 -0.000000309 0.000001907 0.000000457 18 6 0.000000362 -0.000001107 -0.000001545 19 6 0.000000168 -0.000000596 -0.000000042 20 6 -0.000000454 0.000002235 0.000000519 21 6 0.000000046 -0.000002062 0.000003762 22 6 0.000000596 -0.000002755 -0.000001957 23 6 -0.000000169 0.000000979 0.000000169 24 6 0.000000054 -0.000000313 -0.000001375 25 6 -0.000000322 0.000000062 0.000005102 26 6 0.000000065 -0.000001135 -0.000001741 27 6 -0.000000189 0.000001220 -0.000000615 28 6 0.000000156 -0.000000383 -0.000001263 29 6 -0.000000471 0.000002098 -0.000000716 30 6 -0.000000155 0.000001297 -0.000001005 31 6 -0.000000142 0.000002128 -0.000000796 32 1 0.000000349 -0.000001431 -0.000002002 33 1 0.000000146 -0.000001435 0.000001560 34 1 0.000000355 -0.000002585 0.000000944 35 1 -0.000000151 0.000002020 -0.000002407 36 1 -0.000000053 0.000001494 -0.000002787 37 1 0.000000148 0.000000667 -0.000004033 38 1 -0.000000353 0.000001546 0.000001827 39 1 -0.000000479 0.000002898 0.000000660 40 1 0.000000261 -0.000001597 -0.000000281 41 1 -0.000000579 0.000003478 0.000000695 42 1 0.000000295 -0.000003130 0.000003261 43 1 0.000000663 -0.000003748 -0.000001898 44 1 -0.000000536 0.000001027 0.000006038 45 1 0.000000532 -0.000002339 -0.000002140 46 1 -0.000000220 0.000001932 -0.000000576 47 1 0.000000310 -0.000000947 -0.000001748 48 1 -0.000000485 0.000003370 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000051 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= -7.37D-11 DEPred=-4.71D-12 R= 1.56D+01 Trust test= 1.56D+01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.48365144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 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D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95576 -0.00000 0.00000 -0.00006 -0.00006 -2.95583 D90 0.18594 -0.00000 0.00000 -0.00006 -0.00006 0.18587 D91 0.19428 -0.00000 0.00000 -0.00007 -0.00007 0.19421 D92 -2.94721 -0.00000 0.00000 -0.00006 -0.00006 -2.94727 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.359560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554406 2.612614 2 9 0 -3.554106 -0.918769 1.742600 3 9 0 -6.940542 -0.985266 -1.485659 4 8 0 -0.784112 0.303324 -1.225318 5 7 0 -2.199473 2.004263 0.782264 6 7 0 1.568152 -1.038740 0.239114 7 7 0 -1.991288 2.741571 -0.328049 8 7 0 -3.824371 3.467270 0.764440 9 7 0 8.693700 0.786777 -1.728508 10 6 0 -1.506139 -0.181082 -0.119018 11 6 0 -0.868129 -1.540059 0.288626 12 6 0 -1.384164 0.833176 1.043665 13 6 0 -2.976523 -0.397994 -0.489640 14 6 0 -0.782418 -2.491862 -0.907162 15 6 0 0.497504 -1.352353 0.898674 16 6 0 -3.934370 -0.761373 0.455046 17 6 0 -3.421653 -0.240889 -1.802848 18 6 0 2.667400 -0.934171 1.067756 19 6 0 -5.270291 -0.964688 0.156681 20 6 0 -4.753938 -0.436077 -2.156030 21 6 0 -3.301383 2.439504 1.411882 22 6 0 2.413734 -1.176029 2.390428 23 6 0 -5.653377 -0.794666 -1.165178 24 6 0 3.972000 -0.574266 0.481008 25 6 0 -2.989404 3.607823 -0.293991 26 6 0 5.156435 -0.667228 1.223930 27 6 0 4.031452 -0.129878 -0.846058 28 6 0 6.373264 -0.316033 0.661483 29 6 0 5.243963 0.222315 -1.419651 30 6 0 6.418303 0.131027 -0.664597 31 6 0 7.678720 0.494272 -1.254015 32 1 0 -1.521192 -1.971811 1.054339 33 1 0 -0.339208 1.142128 1.125826 34 1 0 -1.713621 0.407233 1.991263 35 1 0 -0.121850 -2.072999 -1.666967 36 1 0 -1.771669 -2.649982 -1.342640 37 1 0 -0.383967 -3.456942 -0.587192 38 1 0 -1.023635 1.239239 -1.343985 39 1 0 -2.696360 0.033154 -2.559913 40 1 0 -5.980226 -1.242350 0.925482 41 1 0 -5.096630 -0.315116 -3.176442 42 1 0 -3.668961 1.986788 2.322313 43 1 0 3.092682 -1.145366 3.229621 44 1 0 -3.111392 4.364568 -1.055480 45 1 0 5.134131 -1.027980 2.246491 46 1 0 3.114012 -0.062581 -1.418708 47 1 0 7.287991 -0.391121 1.238487 48 1 0 5.287314 0.568462 -2.446203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533263 4.239683 6.295226 0.000000 5 N 4.974395 3.361755 6.046362 2.987779 0.000000 6 N 2.561299 5.339699 8.681910 3.078773 4.873385 7 N 5.886111 4.486433 6.302737 2.864858 1.348984 8 N 7.043136 4.501909 5.882053 4.817973 2.186550 9 N 9.345893 12.843918 15.736220 9.503465 11.244887 10 C 3.802847 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818164 12 C 3.569198 2.875147 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953735 4.144649 6.366080 2.813235 5.007729 15 C 1.744948 4.161220 7.819483 2.982473 4.307448 16 C 5.222680 1.351728 3.585183 3.725765 3.281110 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258019 9.941584 4.324641 5.692307 19 C 6.533478 2.337207 2.342529 4.862466 4.316937 20 C 7.371676 4.107543 2.352072 4.143966 4.595011 21 C 5.818008 3.383968 5.776528 4.225487 1.341662 22 C 1.715563 6.008409 10.127335 5.048596 5.829419 23 C 7.477915 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638885 11.095957 5.128578 6.695271 25 C 7.008515 4.995661 6.174790 4.080490 2.086557 26 C 4.699585 8.729595 12.400802 6.498530 7.838452 27 C 4.972454 8.053831 11.023857 4.849862 6.784572 28 C 6.074762 10.004238 13.502426 7.427762 8.882014 29 C 6.290038 9.418488 12.244377 6.031751 7.964202 30 C 6.756563 10.312401 13.430525 7.226263 8.936917 31 C 8.190395 11.711224 14.695765 8.465035 10.198295 32 H 2.790083 2.390677 6.065823 3.303992 4.042679 33 H 3.267972 3.868239 7.411023 2.535628 2.078918 34 H 3.213931 2.281995 6.430299 3.349802 2.061125 35 H 4.399208 4.973708 6.907286 2.506104 5.190310 36 H 4.819705 3.961424 5.432216 3.116255 5.134221 37 H 3.893095 4.681884 7.064354 3.834960 5.915762 38 H 5.159797 4.537322 6.322838 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347515 3.911817 40 H 6.950555 2.580396 2.608045 5.832207 4.985488 41 H 8.324261 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965049 5.834123 4.872585 2.128720 43 H 2.451872 6.814864 11.087158 6.080684 6.626963 44 H 7.964921 5.994906 6.593040 4.683885 3.127289 45 H 4.425597 8.703522 12.638373 6.989379 8.069709 46 H 4.903156 7.429046 10.097023 3.920033 6.111403 47 H 6.776310 10.866629 14.499143 8.468261 9.795815 48 H 7.116035 9.895890 12.363542 6.198635 8.278678 6 7 8 9 10 6 N 0.000000 7 N 5.223221 0.000000 8 N 7.046942 2.253966 0.000000 9 N 7.614295 10.952236 13.042313 0.000000 10 C 3.211713 2.970010 4.411935 10.371303 0.000000 11 C 2.487817 4.469243 5.834305 10.045475 1.555651 12 C 3.587135 2.427380 3.601532 10.452293 1.547717 13 C 4.647119 3.294491 4.151124 11.795448 1.531810 14 C 2.991771 5.402366 6.896303 10.060860 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513738 4.081595 4.241373 12.908634 2.561756 17 C 5.450168 3.621608 4.528089 12.159088 2.551089 18 C 1.380554 6.096124 7.849062 6.862728 4.403863 19 C 6.839341 4.972241 4.701310 14.199106 3.854723 20 C 6.787396 4.590338 4.962798 13.509890 3.842218 21 C 6.098027 2.198853 1.322498 12.509019 3.526191 22 C 2.315601 6.491681 7.944684 7.762488 4.759479 23 C 7.360848 5.159133 5.023226 14.444962 4.320940 24 C 2.460230 6.870964 8.786225 5.387843 5.524910 25 C 6.530396 1.322040 1.355434 12.104176 4.072651 26 C 3.739474 8.069604 9.897479 4.831486 6.813938 27 C 2.841034 6.692305 8.789035 4.832756 5.585349 28 C 4.877479 8.960683 10.877303 3.508941 7.919115 29 C 4.225322 7.738676 9.875964 3.509230 6.886091 30 C 5.070406 8.811891 10.866694 2.596025 7.949330 31 C 6.474458 9.970799 12.051306 1.157967 9.279330 32 H 3.328553 4.934365 5.913736 10.940661 2.140959 33 H 3.029928 2.720540 4.205145 9.479817 2.159224 34 H 3.991353 3.302339 3.914612 11.058620 2.200557 35 H 2.749353 5.335502 7.093306 9.268011 2.809226 36 H 4.031433 5.490580 6.787794 11.021985 2.768253 37 H 3.215782 6.408760 7.849077 10.085425 3.494241 38 H 3.796413 2.055596 4.153757 9.735460 1.936663 39 H 5.212444 3.579646 4.910894 11.445202 2.724058 40 H 7.582253 5.775343 5.182100 15.049422 4.715371 41 H 7.523893 5.205749 5.608533 13.909848 4.717778 42 H 6.396943 3.226252 2.154750 13.064630 3.916319 43 H 3.358377 7.322025 8.671744 7.725777 5.769956 44 H 7.264285 2.101882 2.150719 12.353694 4.910878 45 H 4.092173 8.462232 10.132053 5.636000 7.099722 46 H 2.467984 5.925950 8.084994 5.652460 4.800940 47 H 5.842493 9.918307 11.772701 3.488053 8.900768 48 H 4.860678 7.885875 10.086333 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493058 17 C 3.547195 3.661641 1.395470 3.582554 4.888084 18 C 3.670710 4.420324 5.879358 4.269420 2.216285 19 C 4.441565 4.372761 2.449539 4.858501 5.828232 20 C 4.721720 4.817098 2.436700 4.643156 6.143974 21 C 4.797849 2.528162 3.431139 6.003459 5.391948 22 C 3.914168 4.502743 6.160763 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164619 6.511822 24 C 4.939292 5.566504 7.018205 5.311184 3.584967 25 C 5.598209 3.473440 4.010613 6.515591 6.179347 26 C 6.158896 6.712909 8.315878 6.568167 4.720258 27 C 5.223218 5.816134 7.022154 5.362467 4.126418 28 C 7.353572 7.851396 9.420739 7.641901 5.971162 29 C 6.586489 7.097403 8.296149 6.629228 5.512085 30 C 7.536130 8.018083 9.411336 7.667384 6.300801 31 C 8.920026 9.355750 10.719824 8.979319 7.721008 32 H 1.095088 2.808352 2.641735 2.159567 2.117332 33 H 2.859158 1.092765 3.455016 4.187524 2.640856 34 H 2.721356 1.089914 2.897964 4.203898 3.029681 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749631 39 H 3.732507 3.917610 2.133169 3.573579 4.907364 40 H 5.160209 5.044359 3.426038 5.651289 6.478719 41 H 5.602446 5.736748 3.423540 5.338565 6.998340 42 H 4.941578 2.861129 3.751497 6.230565 5.525942 43 H 4.949066 5.360521 7.157285 5.826013 3.494440 44 H 6.457823 4.456507 4.797954 7.242703 7.037473 45 H 6.334238 6.884682 8.582890 6.862509 4.839436 46 H 4.577704 5.205693 6.170112 4.620092 3.725572 47 H 8.291236 8.760316 10.408974 8.610948 6.866598 48 H 7.057948 7.533782 8.547115 6.969640 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632394 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400267 4.187297 6.864873 4.128032 4.807170 22 C 6.649516 7.246364 1.368322 8.004906 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908626 7.745531 1.475054 9.256217 9.116746 25 C 4.532537 4.156449 7.381294 5.129660 4.788935 26 C 9.123749 9.106413 2.508175 10.485424 10.473446 27 C 8.096047 7.515088 2.483990 9.392807 8.887793 28 C 10.319314 10.100444 3.778965 11.672529 11.478998 29 C 9.419337 8.686444 3.763419 10.697819 10.046579 30 C 10.451211 9.912552 4.266728 11.768531 11.285608 31 C 11.805143 11.138221 5.704770 13.107079 12.500007 32 H 2.765455 3.843353 4.315227 3.984448 4.807868 33 H 4.122917 4.471167 3.654324 5.449174 5.722862 34 H 2.942334 4.211023 4.673925 4.230575 5.211021 35 H 4.556162 3.776744 4.068852 5.573194 4.937098 36 H 3.387594 2.956005 5.334731 4.162755 3.802224 37 H 4.577959 4.587848 4.291162 5.535417 5.539271 38 H 3.963753 2.855141 4.915684 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333093 4.694747 7.089104 3.995676 5.206055 43 H 7.564733 8.281328 2.213398 8.911505 9.543468 44 H 5.406871 4.676008 8.122758 5.876321 5.191855 45 H 9.247597 9.498321 2.735503 10.612413 10.840039 46 H 7.326592 6.549372 2.672384 8.578588 7.911244 47 H 11.255766 11.134127 4.655525 12.617834 12.511308 48 H 9.758338 8.770124 4.633547 10.981283 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757413 8.824174 0.000000 24 C 7.927889 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218968 8.157919 0.000000 26 C 9.012314 3.023576 11.071410 1.401236 9.323886 27 C 8.091383 3.766469 9.712862 1.400757 7.972930 28 C 10.087362 4.405306 12.173983 2.421843 10.196525 29 C 9.271269 4.947955 10.947649 2.421763 8.973133 30 C 10.203584 5.203667 12.117465 2.791819 10.036454 31 C 11.465321 6.617549 13.394554 4.229877 11.154583 32 H 4.770389 4.231081 4.835998 5.697104 5.925028 33 H 3.246458 3.814676 6.102480 4.684902 3.888325 34 H 2.643255 4.438593 5.189351 5.964100 4.134463 35 H 6.320714 4.867873 5.699449 4.860000 6.509967 36 H 5.985840 5.798787 4.305966 6.373697 6.460856 37 H 6.875732 4.679308 5.931986 5.331540 7.535594 38 H 3.771415 5.620931 5.059966 5.619232 3.252218 39 H 4.683132 7.216721 3.372613 7.354127 4.242468 40 H 4.579173 8.521092 2.162894 9.984522 5.827204 41 H 5.644782 9.388119 2.141289 9.781827 5.304561 42 H 1.081180 6.856181 4.882313 8.266419 3.151920 43 H 7.552452 1.079887 9.794427 2.941807 8.485306 44 H 3.135258 8.549825 5.752514 8.770822 1.080467 45 H 9.158488 2.728222 11.316547 2.161789 9.692086 46 H 7.445129 4.029848 8.801553 2.146366 7.210308 47 H 10.962543 5.069659 13.168883 3.406335 11.133953 48 H 9.599548 5.890137 11.099453 3.406530 9.076001 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805983 6.151105 8.075789 7.530082 8.391201 33 H 5.786665 4.960745 6.884702 6.204619 7.063419 34 H 6.995780 6.429988 8.227340 7.750903 8.559093 35 H 6.180111 4.658275 7.120049 5.841368 6.973957 36 H 7.649655 6.346159 8.706535 7.581234 8.675794 37 H 6.462100 5.534645 7.555440 6.775213 7.690930 38 H 6.958597 5.260829 7.820159 6.350011 7.554611 39 H 8.744964 6.944590 9.631064 8.024008 9.310150 40 H 11.155494 10.227885 12.390983 11.559727 12.575294 41 H 11.163002 9.422679 12.094962 10.502523 11.794155 42 H 9.281049 8.591577 10.435881 9.826284 10.682620 43 H 2.917275 4.303913 4.247981 5.302291 5.277677 44 H 9.943423 8.441808 10.715161 9.332890 10.435073 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388715 3.331488 0.000000 34 H 9.937579 2.564119 1.782712 0.000000 35 H 8.222548 3.061683 4.264267 4.697652 0.000000 36 H 9.960123 2.503630 4.746089 4.523808 1.777639 37 H 9.003537 2.488678 4.907940 4.832004 1.774801 38 H 8.734647 4.038609 2.564729 3.506022 3.447964 39 H 10.467105 4.296943 4.513386 4.671072 3.444029 40 H 13.940332 4.520143 6.127557 4.696906 6.459979 41 H 12.944512 5.781687 6.577699 6.218659 5.487905 42 H 11.991146 4.678800 3.637621 2.535339 6.706580 43 H 6.619906 5.167466 4.629952 5.200446 5.930455 44 H 11.464952 6.865113 4.777784 5.186223 7.124152 45 H 4.587563 6.826812 5.993554 7.001191 6.635702 46 H 4.601497 5.589834 4.455412 5.929137 3.817619 47 H 2.673791 8.951771 7.780598 9.068245 8.134871 48 H 2.673133 8.066135 6.689262 8.290367 6.069891 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088046 4.628127 2.393978 0.000000 40 H 4.983749 6.205700 5.989704 4.955669 0.000000 41 H 4.457555 6.227718 4.728975 2.502537 4.297242 42 H 6.207352 6.992181 4.582392 5.347781 4.209561 43 H 6.843344 5.656726 6.599112 8.271676 9.361417 44 H 7.147113 8.296635 3.769568 4.603989 6.602419 45 H 7.950020 6.661758 7.479965 9.249006 11.194639 46 H 5.529042 4.944590 4.338253 5.922156 9.465317 47 H 9.687214 8.461165 8.854963 10.690890 13.299178 48 H 7.836165 7.198836 6.441499 8.002408 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129706 0.000000 43 H 10.430331 7.506891 0.000000 44 H 5.508093 4.168238 9.338736 0.000000 45 H 11.601070 9.305321 2.268885 10.390920 0.000000 46 H 8.400478 8.012731 4.772824 7.647694 4.294946 47 H 13.148240 11.264277 4.704692 11.663020 2.461865 48 H 10.447021 10.245255 6.322072 9.321094 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873070926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000626 -0.000003138 -0.000001895 2 9 0.000000393 -0.000002429 -0.000000292 3 9 -0.000000258 0.000001260 0.000000201 4 8 -0.000000255 0.000001399 0.000000634 5 7 -0.000000134 -0.000001172 0.000003030 6 7 -0.000000260 -0.000000327 -0.000001402 7 7 -0.000000326 0.000000222 0.000003882 8 7 -0.000000099 -0.000001291 0.000005123 9 7 -0.000000462 0.000002738 -0.000000542 10 6 0.000000016 -0.000000003 0.000000192 11 6 0.000000237 -0.000000456 -0.000001542 12 6 0.000000221 -0.000001421 0.000001393 13 6 -0.000000134 0.000000307 0.000000249 14 6 0.000000007 0.000001055 -0.000002766 15 6 0.000000471 -0.000000977 -0.000001911 16 6 0.000000334 -0.000000847 -0.000000186 17 6 -0.000000365 0.000001935 0.000000476 18 6 0.000000220 -0.000001133 -0.000001497 19 6 -0.000000041 -0.000000626 -0.000000131 20 6 -0.000000275 0.000002274 0.000000435 21 6 0.000000175 -0.000001907 0.000003679 22 6 0.000000478 -0.000002771 -0.000001645 23 6 -0.000000163 0.000000956 0.000000339 24 6 0.000000181 -0.000000317 -0.000001341 25 6 -0.000000316 0.000000158 0.000005047 26 6 0.000000490 -0.000001097 -0.000001673 27 6 -0.000000082 0.000001411 -0.000001006 28 6 0.000000167 -0.000000286 -0.000001755 29 6 -0.000000137 0.000002134 -0.000000525 30 6 -0.000000185 0.000001245 -0.000000818 31 6 -0.000000356 0.000002060 -0.000000751 32 1 0.000000357 -0.000001428 -0.000002021 33 1 0.000000090 -0.000001415 0.000001598 34 1 0.000000337 -0.000002588 0.000000909 35 1 -0.000000178 0.000001989 -0.000002396 36 1 -0.000000066 0.000001475 -0.000002805 37 1 0.000000149 0.000000654 -0.000004060 38 1 -0.000000351 0.000001549 0.000001811 39 1 -0.000000512 0.000002903 0.000000674 40 1 0.000000287 -0.000001617 -0.000000245 41 1 -0.000000594 0.000003469 0.000000698 42 1 0.000000278 -0.000003162 0.000003215 43 1 0.000000745 -0.000003733 -0.000001851 44 1 -0.000000553 0.000001043 0.000006053 45 1 0.000000484 -0.000002433 -0.000002093 46 1 -0.000000317 0.000001971 -0.000000554 47 1 0.000000206 -0.000001011 -0.000001779 48 1 -0.000000530 0.000003380 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000051 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= 3.59D-11 DEPred=-2.36D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.73469604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12640 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81804 0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 0.00001 0.00001 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.051345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554379 2.612625 2 9 0 -3.554112 -0.918767 1.742600 3 9 0 -6.940536 -0.985290 -1.485670 4 8 0 -0.784111 0.303322 -1.225314 5 7 0 -2.199483 2.004268 0.782255 6 7 0 1.568153 -1.038736 0.239119 7 7 0 -1.991296 2.741570 -0.328061 8 7 0 -3.824372 3.467284 0.764430 9 7 0 8.693702 0.786763 -1.728515 10 6 0 -1.506140 -0.181080 -0.119015 11 6 0 -0.868128 -1.540054 0.288638 12 6 0 -1.384172 0.833182 1.043664 13 6 0 -2.976523 -0.397999 -0.489641 14 6 0 -0.782417 -2.491865 -0.907144 15 6 0 0.497505 -1.352342 0.898682 16 6 0 -3.934371 -0.761377 0.455044 17 6 0 -3.421649 -0.240901 -1.802850 18 6 0 2.667402 -0.934162 1.067760 19 6 0 -5.270291 -0.964699 0.156675 20 6 0 -4.753932 -0.436096 -2.156036 21 6 0 -3.301387 2.439517 1.411875 22 6 0 2.413736 -1.176007 2.390434 23 6 0 -5.653373 -0.794684 -1.165186 24 6 0 3.972002 -0.574263 0.481009 25 6 0 -2.989408 3.607828 -0.294004 26 6 0 5.156446 -0.667290 1.223908 27 6 0 4.031445 -0.129815 -0.846038 28 6 0 6.373274 -0.316098 0.661459 29 6 0 5.243956 0.222374 -1.419632 30 6 0 6.418305 0.131022 -0.664600 31 6 0 7.678722 0.494262 -1.254021 32 1 0 -1.521190 -1.971802 1.054355 33 1 0 -0.339218 1.142137 1.125830 34 1 0 -1.713634 0.407243 1.991262 35 1 0 -0.121853 -2.073005 -1.666954 36 1 0 -1.771669 -2.649992 -1.342617 37 1 0 -0.383962 -3.456941 -0.587169 38 1 0 -1.023637 1.239236 -1.343986 39 1 0 -2.696355 0.033142 -2.559914 40 1 0 -5.980226 -1.242360 0.925475 41 1 0 -5.096621 -0.315140 -3.176450 42 1 0 -3.668966 1.986806 2.322308 43 1 0 3.092686 -1.145333 3.229626 44 1 0 -3.111394 4.364570 -1.055496 45 1 0 5.134147 -1.028093 2.246451 46 1 0 3.113998 -0.062470 -1.418672 47 1 0 7.288009 -0.391236 1.238445 48 1 0 5.287301 0.568568 -2.446169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533258 4.239684 6.295226 0.000000 5 N 4.974394 3.361758 6.046365 2.987780 0.000000 6 N 2.561299 5.339704 8.681909 3.078771 4.873392 7 N 5.886108 4.486435 6.302739 2.864858 1.348984 8 N 7.043134 4.501922 5.882078 4.817979 2.186549 9 N 9.345892 12.843926 15.736218 9.503467 11.244900 10 C 3.802845 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116811 6.350597 2.386869 3.818165 12 C 3.569196 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827083 14 C 3.953737 4.144644 6.366073 2.813238 5.007730 15 C 1.744949 4.161223 7.819483 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258025 9.941584 4.324639 5.692315 19 C 6.533482 2.337207 2.342529 4.862466 4.316941 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818007 3.383980 5.776546 4.225491 1.341662 22 C 1.715563 6.008417 10.127338 5.048592 5.829424 23 C 7.477919 3.588525 1.340086 4.991888 4.853454 24 C 3.981457 7.638892 11.095956 5.128577 6.695281 25 C 7.008512 4.995669 6.174805 4.080494 2.086557 26 C 4.699586 8.729610 12.400803 6.498538 7.838493 27 C 4.972452 8.053829 11.023853 4.849850 6.784549 28 C 6.074763 10.004253 13.502427 7.427770 8.882052 29 C 6.290036 9.418488 12.244372 6.031742 7.964184 30 C 6.756562 10.312408 13.430523 7.226264 8.936929 31 C 8.190393 11.711231 14.695763 8.465036 10.198307 32 H 2.790084 2.390677 6.065826 3.303992 4.042679 33 H 3.267964 3.868239 7.411024 2.535630 2.078918 34 H 3.213934 2.281993 6.430297 3.349802 2.061125 35 H 4.399211 4.973703 6.907273 2.506104 5.190310 36 H 4.819706 3.961414 5.432208 3.116263 5.134223 37 H 3.893096 4.681880 7.064349 3.834961 5.915763 38 H 5.159792 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911817 40 H 6.950560 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426270 42 H 5.674314 2.965064 5.834143 4.872589 2.128720 43 H 2.451873 6.814874 11.087163 6.080679 6.626965 44 H 7.964917 5.994914 6.593056 4.683889 3.127289 45 H 4.425598 8.703543 12.638375 6.989392 8.069771 46 H 4.903153 7.429035 10.097016 3.920006 6.111347 47 H 6.776311 10.866648 14.499145 8.468273 9.795869 48 H 7.116032 9.895884 12.363536 6.198620 8.278640 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046949 2.253966 0.000000 9 N 7.614295 10.952248 13.042322 0.000000 10 C 3.211715 2.970010 4.411942 10.371307 0.000000 11 C 2.487817 4.469243 5.834312 10.045476 1.555652 12 C 3.587143 2.427380 3.601532 10.452306 1.547717 13 C 4.647119 3.294491 4.151139 11.795450 1.531810 14 C 2.991769 5.402367 6.896311 10.060860 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513739 4.081597 4.241390 12.908637 2.561756 17 C 5.450166 3.621608 4.528106 12.159086 2.551089 18 C 1.380554 6.096130 7.849068 6.862727 4.403865 19 C 6.839341 4.972243 4.701331 14.199108 3.854723 20 C 6.787393 4.590339 4.962819 13.509886 3.842218 21 C 6.098034 2.198852 1.322498 12.509030 3.526197 22 C 2.315602 6.491682 7.944686 7.762485 4.759480 23 C 7.360847 5.159135 5.023249 14.444961 4.320940 24 C 2.460231 6.870973 8.786232 5.387842 5.524913 25 C 6.530401 1.322039 1.355434 12.104185 4.072656 26 C 3.739469 8.069644 9.897520 4.831486 6.813949 27 C 2.841041 6.692277 8.789004 4.832755 5.585342 28 C 4.877476 8.960722 10.877342 3.508941 7.919125 29 C 4.225327 7.738653 9.875937 3.509230 6.886086 30 C 5.070406 8.811902 10.866701 2.596025 7.949334 31 C 6.474458 9.970810 12.051314 1.157967 9.279333 32 H 3.328552 4.934364 5.913743 10.940661 2.140959 33 H 3.029938 2.720542 4.205142 9.479832 2.159224 34 H 3.991363 3.302339 3.914612 11.058636 2.200556 35 H 2.749354 5.335502 7.093312 9.268014 2.809225 36 H 4.031432 5.490583 6.787805 11.021988 2.768255 37 H 3.215777 6.408760 7.849085 10.085419 3.494241 38 H 3.796413 2.055597 4.153762 9.735465 1.936663 39 H 5.212440 3.579645 4.910908 11.445199 2.724058 40 H 7.582254 5.775346 5.182122 15.049425 4.715371 41 H 7.523889 5.205750 5.608554 13.909842 4.717778 42 H 6.396952 3.226252 2.154750 13.064641 3.916325 43 H 3.358377 7.322024 8.671743 7.725771 5.769956 44 H 7.264289 2.101882 2.150719 12.353702 4.910883 45 H 4.092165 8.462294 10.132120 5.636000 7.099738 46 H 2.467996 5.925884 8.084929 5.652460 4.800922 47 H 5.842488 9.918363 11.772760 3.488052 8.900783 48 H 4.860685 7.885829 10.086282 3.488009 7.220004 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888082 18 C 3.670709 4.420333 5.879359 4.269419 2.216284 19 C 4.441564 4.372762 2.449539 4.858493 5.828234 20 C 4.721719 4.817098 2.436700 4.643151 6.143973 21 C 4.797854 2.528162 3.431151 6.003465 5.391952 22 C 3.914168 4.502748 6.160765 4.777123 2.434823 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566514 7.018207 5.311183 3.584967 25 C 5.598213 3.473441 4.010622 6.515597 6.179348 26 C 6.158891 6.712942 8.315886 6.568147 4.720254 27 C 5.223225 5.816120 7.022148 5.362489 4.126422 28 C 7.353568 7.851427 9.420746 7.641885 5.971159 29 C 6.586494 7.097394 8.296145 6.629247 5.512088 30 C 7.536130 8.018095 9.411337 7.667383 6.300801 31 C 8.920027 9.355762 10.719825 8.979318 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897962 4.203897 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907361 40 H 5.160207 5.044359 3.426037 5.651281 6.478720 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941584 2.861129 3.751510 6.230571 5.525948 43 H 4.949067 5.360524 7.157287 5.826015 3.494441 44 H 6.457827 4.456508 4.797963 7.242710 7.037474 45 H 6.334227 6.884731 8.582901 6.862472 4.839428 46 H 4.577716 5.205653 6.170099 4.620137 3.725579 47 H 8.291229 8.760358 10.408984 8.610922 6.866594 48 H 7.057957 7.533758 8.547107 6.969672 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383852 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400282 4.187309 6.864880 4.128050 4.807185 22 C 6.649521 7.246364 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908629 7.745529 1.475054 9.256220 9.116743 25 C 4.532547 4.156460 7.381299 5.129672 4.788948 26 C 9.123758 9.106415 2.508175 10.485432 10.473446 27 C 8.096043 7.515081 2.483990 9.392803 8.887787 28 C 10.319323 10.100446 3.778964 11.672536 11.478998 29 C 9.419335 8.686437 3.763419 10.697816 10.046573 30 C 10.451214 9.912550 4.266727 11.768533 11.285605 31 C 11.805146 11.138219 5.704769 13.107081 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471168 3.654333 5.449174 5.722863 34 H 2.942331 4.211021 4.673938 4.230572 5.211019 35 H 4.556153 3.776735 4.068853 5.573183 4.937087 36 H 3.387585 2.956006 5.334730 4.162745 3.802220 37 H 4.577956 4.587848 4.291157 5.535412 5.539268 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333110 4.694760 7.089112 3.995696 5.206070 43 H 7.564738 8.281328 2.213397 8.911512 9.543469 44 H 5.406880 4.676019 8.122762 5.876334 5.191870 45 H 9.247610 9.498324 2.735501 10.612422 10.840040 46 H 7.326581 6.549360 2.672384 8.578580 7.911233 47 H 11.255778 11.134131 4.655525 12.617844 12.511309 48 H 9.758331 8.770115 4.633547 10.981277 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757430 8.824177 0.000000 24 C 7.927898 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218983 8.157926 0.000000 26 C 9.012354 3.023579 11.071413 1.401236 9.323927 27 C 8.091358 3.766464 9.712858 1.400757 7.972897 28 C 10.087399 4.405308 12.173986 2.421843 10.196564 29 C 9.271249 4.947951 10.947645 2.421763 8.973105 30 C 10.203593 5.203665 12.117464 2.791818 10.036462 31 C 11.465332 6.617547 13.394552 4.229876 11.154592 32 H 4.770394 4.231081 4.836001 5.697104 5.925032 33 H 3.246455 3.814678 6.102481 4.684916 3.888325 34 H 2.643254 4.438604 5.189348 5.964115 4.134463 35 H 6.320718 4.867876 5.699437 4.860002 6.509971 36 H 5.985847 5.798787 4.305958 6.373697 6.460866 37 H 6.875738 4.679305 5.931982 5.331534 7.535599 38 H 3.771418 5.620928 5.059967 5.619234 3.252222 39 H 4.683141 7.216718 3.372613 7.354123 4.242476 40 H 4.579190 8.521098 2.162894 9.984525 5.827216 41 H 5.644796 9.388118 2.141289 9.781823 5.304575 42 H 1.081180 6.856187 4.882332 8.266429 3.151920 43 H 7.552453 1.079888 9.794431 2.941805 8.485303 44 H 3.135258 8.549824 5.752529 8.770827 1.080467 45 H 9.158552 2.728231 11.316551 2.161789 9.692152 46 H 7.445072 4.029842 8.801544 2.146367 7.210237 47 H 10.962598 5.069662 13.168887 3.406335 11.134012 48 H 9.599506 5.890131 11.099447 3.406530 9.075947 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151111 8.075784 7.530087 8.391201 33 H 5.786706 4.960727 6.884739 6.204608 7.063434 34 H 6.995816 6.429979 8.227374 7.750899 8.559108 35 H 6.180094 4.658302 7.120036 5.841390 6.973960 36 H 7.649637 6.346181 8.706520 7.581254 8.675796 37 H 6.462064 5.534672 7.555409 6.775235 7.690924 38 H 6.958617 5.260808 7.820177 6.349996 7.554614 39 H 8.744964 6.944582 9.631064 8.024000 9.310146 40 H 11.155503 10.227883 12.390991 11.559725 12.575297 41 H 11.162999 9.422672 12.094959 10.502516 11.794150 42 H 9.281089 8.591556 10.435918 9.826267 10.682630 43 H 2.917282 4.303903 4.247984 5.302281 5.277672 44 H 9.943464 8.441772 10.715200 9.332859 10.435080 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388730 3.331483 0.000000 34 H 9.937595 2.564115 1.782712 0.000000 35 H 8.222551 3.061683 4.264273 4.697652 0.000000 36 H 9.960125 2.503628 4.746092 4.523804 1.777639 37 H 9.003531 2.488680 4.907941 4.832003 1.774800 38 H 8.734651 4.038609 2.564732 3.506023 3.447965 39 H 10.467101 4.296947 4.513388 4.671070 3.444022 40 H 13.940335 4.520144 6.127556 4.696904 6.459968 41 H 12.944506 5.781690 6.577701 6.218656 5.487894 42 H 11.991157 4.678806 3.637616 2.535337 6.706585 43 H 6.619901 5.167467 4.629951 5.200457 5.930459 44 H 11.464960 6.865117 4.777784 5.186223 7.124156 45 H 4.587563 6.826799 5.993614 7.001243 6.635670 46 H 4.601497 5.589846 4.455363 5.929107 3.817673 47 H 2.673790 8.951763 7.780649 9.068290 8.134848 48 H 2.673132 8.066145 6.689235 8.290350 6.069929 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088052 4.628128 2.393978 0.000000 40 H 4.983736 6.205694 5.989705 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207359 6.992188 4.582395 5.347790 4.209582 43 H 6.843345 5.656725 6.599107 8.271673 9.361425 44 H 7.147124 8.296641 3.769571 4.603998 6.602432 45 H 7.949985 6.661699 7.479995 9.249007 11.194650 46 H 5.529086 4.944649 4.338206 5.922142 9.465309 47 H 9.687189 8.461120 8.854990 10.690891 13.299189 48 H 7.836199 7.198877 6.441470 8.002398 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.430330 7.506894 0.000000 44 H 5.508108 4.168238 9.338732 0.000000 45 H 11.601067 9.305384 2.268907 10.390987 0.000000 46 H 8.400469 8.012681 4.772811 7.647619 4.294946 47 H 13.148237 11.264331 4.704699 11.663080 2.461866 48 H 10.447012 10.245218 6.322060 9.321034 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865450965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3358 2948. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000608 -0.000003197 -0.000001927 2 9 0.000000401 -0.000002420 -0.000000425 3 9 -0.000000160 0.000001269 0.000000260 4 8 -0.000000233 0.000001420 0.000000620 5 7 0.000000166 -0.000001117 0.000002919 6 7 0.000000511 -0.000000041 -0.000001514 7 7 -0.000000233 0.000000324 0.000003707 8 7 -0.000000143 -0.000001262 0.000005041 9 7 -0.000000280 0.000002782 -0.000000651 10 6 -0.000000015 0.000000045 0.000000124 11 6 0.000000098 -0.000000459 -0.000001736 12 6 0.000000050 -0.000001419 0.000001414 13 6 0.000000010 0.000000393 0.000000171 14 6 0.000000024 0.000000986 -0.000002823 15 6 0.000000161 -0.000001163 -0.000001374 16 6 -0.000000087 -0.000000938 0.000000189 17 6 -0.000000350 0.000001919 0.000000374 18 6 0.000000261 -0.000001134 -0.000001595 19 6 0.000000252 -0.000000599 -0.000000021 20 6 -0.000000511 0.000002228 0.000000540 21 6 -0.000000127 -0.000002036 0.000003827 22 6 0.000000606 -0.000002745 -0.000001917 23 6 -0.000000140 0.000001004 0.000000084 24 6 0.000000202 -0.000000304 -0.000001281 25 6 -0.000000280 0.000000008 0.000005165 26 6 0.000000009 -0.000001147 -0.000001713 27 6 -0.000000246 0.000001224 -0.000000642 28 6 0.000000061 -0.000000382 -0.000001286 29 6 -0.000000307 0.000002084 -0.000000671 30 6 0.000000138 0.000001398 -0.000001254 31 6 -0.000000564 0.000002039 -0.000000584 32 1 0.000000309 -0.000001430 -0.000001965 33 1 0.000000178 -0.000001429 0.000001538 34 1 0.000000337 -0.000002613 0.000001001 35 1 -0.000000151 0.000002033 -0.000002397 36 1 -0.000000056 0.000001501 -0.000002776 37 1 0.000000139 0.000000692 -0.000004024 38 1 -0.000000383 0.000001549 0.000001852 39 1 -0.000000459 0.000002911 0.000000654 40 1 0.000000257 -0.000001605 -0.000000281 41 1 -0.000000568 0.000003480 0.000000711 42 1 0.000000296 -0.000003131 0.000003274 43 1 0.000000641 -0.000003747 -0.000001936 44 1 -0.000000528 0.000001015 0.000006048 45 1 0.000000527 -0.000002301 -0.000002185 46 1 -0.000000226 0.000001912 -0.000000580 47 1 0.000000321 -0.000000940 -0.000001712 48 1 -0.000000515 0.000003341 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001654 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 0.000000068 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= -1.77D-11 DEPred=-2.05D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.83363697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38569 0.61431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.288435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554392 2.612619 2 9 0 -3.554109 -0.918770 1.742599 3 9 0 -6.940538 -0.985277 -1.485666 4 8 0 -0.784112 0.303325 -1.225315 5 7 0 -2.199479 2.004265 0.782262 6 7 0 1.568153 -1.038738 0.239116 7 7 0 -1.991293 2.741572 -0.328052 8 7 0 -3.824374 3.467274 0.764437 9 7 0 8.693703 0.786766 -1.728512 10 6 0 -1.506140 -0.181080 -0.119016 11 6 0 -0.868128 -1.540056 0.288631 12 6 0 -1.384169 0.833179 1.043666 13 6 0 -2.976523 -0.397996 -0.489641 14 6 0 -0.782417 -2.491862 -0.907155 15 6 0 0.497505 -1.352347 0.898677 16 6 0 -3.934370 -0.761376 0.455044 17 6 0 -3.421651 -0.240892 -1.802849 18 6 0 2.667402 -0.934166 1.067757 19 6 0 -5.270291 -0.964694 0.156677 20 6 0 -4.753935 -0.436084 -2.156034 21 6 0 -3.301387 2.439508 1.411880 22 6 0 2.413735 -1.176017 2.390431 23 6 0 -5.653375 -0.794674 -1.165183 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989408 3.607825 -0.293994 26 6 0 5.156440 -0.667251 1.223922 27 6 0 4.031451 -0.129855 -0.846051 28 6 0 6.373269 -0.316059 0.661473 29 6 0 5.243962 0.222334 -1.419645 30 6 0 6.418305 0.131023 -0.664599 31 6 0 7.678722 0.494264 -1.254019 32 1 0 -1.521191 -1.971807 1.054346 33 1 0 -0.339213 1.142132 1.125829 34 1 0 -1.713628 0.407237 1.991264 35 1 0 -0.121851 -2.072999 -1.666962 36 1 0 -1.771669 -2.649985 -1.342630 37 1 0 -0.383964 -3.456940 -0.587183 38 1 0 -1.023636 1.239240 -1.343983 39 1 0 -2.696357 0.033152 -2.559913 40 1 0 -5.980226 -1.242357 0.925477 41 1 0 -5.096625 -0.315124 -3.176446 42 1 0 -3.668966 1.986793 2.322311 43 1 0 3.092684 -1.145349 3.229624 44 1 0 -3.111395 4.364569 -1.055484 45 1 0 5.134137 -1.028021 2.246476 46 1 0 3.114007 -0.062540 -1.418696 47 1 0 7.287999 -0.391166 1.238470 48 1 0 5.287311 0.568498 -2.446192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737549 4.679105 0.000000 4 O 4.533260 4.239683 6.295226 0.000000 5 N 4.974393 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339702 8.681910 3.078772 4.873389 7 N 5.886108 4.486434 6.302738 2.864859 1.348984 8 N 7.043134 4.501914 5.882063 4.817975 2.186549 9 N 9.345893 12.843923 15.736219 9.503467 11.244896 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116811 6.350597 2.386869 3.818165 12 C 3.569196 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827082 14 C 3.953737 4.144646 6.366077 2.813236 5.007729 15 C 1.744948 4.161221 7.819483 2.982471 4.307449 16 C 5.222682 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258022 9.941584 4.324640 5.692312 19 C 6.533480 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818007 3.383974 5.776534 4.225488 1.341662 22 C 1.715563 6.008413 10.127336 5.048593 5.829421 23 C 7.477917 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638889 11.095957 5.128578 6.695277 25 C 7.008512 4.995665 6.174796 4.080492 2.086557 26 C 4.699586 8.729602 12.400802 6.498533 7.838470 27 C 4.972453 8.053832 11.023856 4.849858 6.784568 28 C 6.074762 10.004245 13.502426 7.427765 8.882032 29 C 6.290038 9.418490 12.244375 6.031749 7.964200 30 C 6.756563 10.312405 13.430524 7.226265 8.936926 31 C 8.190394 11.711229 14.695764 8.465036 10.198304 32 H 2.790084 2.390677 6.065825 3.303992 4.042679 33 H 3.267967 3.868240 7.411024 2.535628 2.078918 34 H 3.213931 2.281995 6.430298 3.349803 2.061125 35 H 4.399210 4.973705 6.907279 2.506104 5.190310 36 H 4.819706 3.961419 5.432212 3.116259 5.134222 37 H 3.893096 4.681881 7.064351 3.834961 5.915762 38 H 5.159794 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911816 40 H 6.950557 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965056 5.834130 4.872587 2.128720 43 H 2.451872 6.814869 11.087161 6.080681 6.626963 44 H 7.964918 5.994910 6.593046 4.683887 3.127289 45 H 4.425597 8.703531 12.638374 6.989384 8.069734 46 H 4.903155 7.429044 10.097020 3.920024 6.111386 47 H 6.776310 10.866638 14.499144 8.468266 9.795839 48 H 7.116034 9.895890 12.363540 6.198631 8.278669 6 7 8 9 10 6 N 0.000000 7 N 5.223224 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614295 10.952246 13.042322 0.000000 10 C 3.211714 2.970011 4.411937 10.371306 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555651 12 C 3.587140 2.427380 3.601532 10.452302 1.547717 13 C 4.647119 3.294491 4.151130 11.795450 1.531810 14 C 2.991770 5.402367 6.896306 10.060858 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534197 16 C 5.513739 4.081596 4.241380 12.908636 2.561756 17 C 5.450167 3.621608 4.528095 12.159087 2.551089 18 C 1.380554 6.096127 7.849066 6.862728 4.403864 19 C 6.839341 4.972242 4.701318 14.199108 3.854723 20 C 6.787394 4.590338 4.962806 13.509888 3.842218 21 C 6.098032 2.198853 1.322498 12.509029 3.526193 22 C 2.315602 6.491681 7.944685 7.762487 4.759479 23 C 7.360848 5.159134 5.023234 14.444962 4.320940 24 C 2.460230 6.870970 8.786230 5.387843 5.524912 25 C 6.530399 1.322040 1.355434 12.104185 4.072653 26 C 3.739472 8.069621 9.897498 4.831486 6.813943 27 C 2.841037 6.692298 8.789027 4.832756 5.585348 28 C 4.877478 8.960701 10.877322 3.508941 7.919120 29 C 4.225324 7.738672 9.875959 3.509230 6.886091 30 C 5.070406 8.811900 10.866702 2.596025 7.949333 31 C 6.474458 9.970808 12.051315 1.157967 9.279332 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029934 2.720541 4.205144 9.479827 2.159224 34 H 3.991359 3.302339 3.914612 11.058630 2.200556 35 H 2.749353 5.335503 7.093308 9.268011 2.809226 36 H 4.031432 5.490582 6.787798 11.021985 2.768254 37 H 3.215779 6.408760 7.849080 10.085420 3.494241 38 H 3.796414 2.055597 4.153759 9.735464 1.936663 39 H 5.212442 3.579645 4.910898 11.445201 2.724058 40 H 7.582254 5.775345 5.182109 15.049424 4.715371 41 H 7.523891 5.205749 5.608540 13.909845 4.717778 42 H 6.396949 3.226252 2.154750 13.064640 3.916321 43 H 3.358377 7.322024 8.671744 7.725774 5.769955 44 H 7.264288 2.101882 2.150719 12.353703 4.910880 45 H 4.092170 8.462256 10.132080 5.635999 7.099728 46 H 2.467989 5.925930 8.084974 5.652460 4.800935 47 H 5.842491 9.918331 11.772727 3.488053 8.900774 48 H 4.860681 7.885863 10.086320 3.488010 7.220012 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493058 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858497 5.828233 20 C 4.721720 4.817097 2.436700 4.643153 6.143974 21 C 4.797851 2.528162 3.431144 6.003461 5.391950 22 C 3.914168 4.502745 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511823 24 C 4.939292 5.566510 7.018206 5.311183 3.584967 25 C 5.598211 3.473441 4.010616 6.515593 6.179347 26 C 6.158894 6.712924 8.315882 6.568159 4.720256 27 C 5.223221 5.816132 7.022152 5.362474 4.126419 28 C 7.353571 7.851411 9.420742 7.641894 5.971161 29 C 6.586491 7.097404 8.296149 6.629234 5.512086 30 C 7.536130 8.018091 9.411337 7.667382 6.300801 31 C 8.920026 9.355758 10.719825 8.979317 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897963 4.203898 3.029684 35 H 2.159930 4.169750 3.512958 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573580 4.907363 40 H 5.160208 5.044359 3.426038 5.651285 6.478719 41 H 5.602447 5.736748 3.423540 5.338564 6.998339 42 H 4.941580 2.861129 3.751502 6.230567 5.525945 43 H 4.949067 5.360522 7.157286 5.826014 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334234 6.884703 8.582895 6.862495 4.839433 46 H 4.577709 5.205682 6.170108 4.620108 3.725575 47 H 8.291233 8.760334 10.408978 8.610938 6.866596 48 H 7.057951 7.533777 8.547114 6.969651 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400273 4.187301 6.864877 4.128039 4.807175 22 C 6.649518 7.246364 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745530 1.475054 9.256219 9.116745 25 C 4.532541 4.156453 7.381297 5.129665 4.788940 26 C 9.123753 9.106414 2.508175 10.485428 10.473446 27 C 8.096047 7.515086 2.483990 9.392806 8.887791 28 C 10.319319 10.100445 3.778965 11.672533 11.478998 29 C 9.419338 8.686442 3.763419 10.697819 10.046577 30 C 10.451214 9.912551 4.266727 11.768533 11.285607 31 C 11.805145 11.138221 5.704769 13.107080 12.500005 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122917 4.471167 3.654329 5.449174 5.722862 34 H 2.942333 4.211022 4.673932 4.230574 5.211020 35 H 4.556157 3.776740 4.068852 5.573188 4.937093 36 H 3.387589 2.956006 5.334730 4.162749 3.802222 37 H 4.577957 4.587848 4.291159 5.535414 5.539270 38 H 3.963753 2.855140 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333100 4.694751 7.089109 3.995683 5.206060 43 H 7.564735 8.281328 2.213398 8.911508 9.543468 44 H 5.406875 4.676012 8.122761 5.876327 5.191861 45 H 9.247603 9.498322 2.735502 10.612417 10.840039 46 H 7.326589 6.549368 2.672384 8.578586 7.911240 47 H 11.255771 11.134128 4.655525 12.617838 12.511308 48 H 9.758337 8.770121 4.633547 10.981282 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757419 8.824175 0.000000 24 C 7.927896 2.536966 9.767619 0.000000 25 C 2.091005 7.699691 5.218974 8.157924 0.000000 26 C 9.012332 3.023577 11.071411 1.401236 9.323904 27 C 8.091378 3.766467 9.712861 1.400757 7.972922 28 C 10.087380 4.405307 12.173984 2.421843 10.196543 29 C 9.271267 4.947954 10.947648 2.421763 8.973127 30 C 10.203592 5.203666 12.117465 2.791818 10.036462 31 C 11.465330 6.617548 13.394553 4.229876 11.154592 32 H 4.770391 4.231081 4.836000 5.697104 5.925029 33 H 3.246457 3.814677 6.102480 4.684910 3.888325 34 H 2.643254 4.438598 5.189350 5.964109 4.134463 35 H 6.320715 4.867875 5.699443 4.860000 6.509968 36 H 5.985842 5.798787 4.305962 6.373697 6.460860 37 H 6.875734 4.679307 5.931984 5.331536 7.535596 38 H 3.771416 5.620929 5.059966 5.619234 3.252219 39 H 4.683135 7.216719 3.372613 7.354125 4.242470 40 H 4.579180 8.521095 2.162894 9.984524 5.827209 41 H 5.644786 9.388118 2.141289 9.781825 5.304566 42 H 1.081180 6.856184 4.882320 8.266426 3.151920 43 H 7.552453 1.079887 9.794429 2.941806 8.485305 44 H 3.135258 8.549824 5.752520 8.770826 1.080467 45 H 9.158515 2.728225 11.316549 2.161789 9.692113 46 H 7.445112 4.029846 8.801550 2.146367 7.210286 47 H 10.962568 5.069660 13.168884 3.406335 11.133978 48 H 9.599538 5.890135 11.099451 3.406530 9.075987 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151107 8.075787 7.530084 8.391201 33 H 5.786683 4.960743 6.884720 6.204620 7.063429 34 H 6.995797 6.429988 8.227356 7.750905 8.559102 35 H 6.180104 4.658285 7.120044 5.841375 6.973958 36 H 7.649648 6.346167 8.706529 7.581241 8.675794 37 H 6.462085 5.534654 7.555426 6.775219 7.690925 38 H 6.958605 5.260823 7.820167 6.350008 7.554614 39 H 8.744964 6.944587 9.631064 8.024005 9.310148 40 H 11.155498 10.227885 12.390986 11.559727 12.575296 41 H 11.163000 9.422676 12.094961 10.502521 11.794152 42 H 9.281067 8.591574 10.435899 9.826283 10.682629 43 H 2.917277 4.303909 4.247982 5.302287 5.277675 44 H 9.943440 8.441798 10.715179 9.332883 10.435080 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388725 3.331486 0.000000 34 H 9.937589 2.564117 1.782712 0.000000 35 H 8.222548 3.061683 4.264270 4.697652 0.000000 36 H 9.960122 2.503629 4.746090 4.523806 1.777639 37 H 9.003532 2.488679 4.907941 4.832004 1.774801 38 H 8.734651 4.038609 2.564730 3.506022 3.447965 39 H 10.467104 4.296945 4.513387 4.671071 3.444026 40 H 13.940334 4.520144 6.127557 4.696905 6.459974 41 H 12.944509 5.781689 6.577700 6.218657 5.487900 42 H 11.991156 4.678802 3.637619 2.535338 6.706581 43 H 6.619904 5.167466 4.629951 5.200451 5.930457 44 H 11.464960 6.865114 4.777784 5.186223 7.124154 45 H 4.587562 6.826807 5.993579 7.001213 6.635690 46 H 4.601496 5.589838 4.455399 5.929129 3.817638 47 H 2.673790 8.951768 7.780621 9.068265 8.134862 48 H 2.673132 8.066139 6.689257 8.290365 6.069904 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088049 4.628128 2.393978 0.000000 40 H 4.983742 6.205696 5.989704 4.955669 0.000000 41 H 4.457554 6.227718 4.728975 2.502537 4.297242 42 H 6.207354 6.992183 4.582393 5.347784 4.209569 43 H 6.843344 5.656726 6.599109 8.271674 9.361420 44 H 7.147118 8.296638 3.769569 4.603992 6.602425 45 H 7.950007 6.661735 7.479976 9.249006 11.194643 46 H 5.529058 4.944610 4.338238 5.922151 9.465315 47 H 9.687204 8.461146 8.854974 10.690890 13.299183 48 H 7.836177 7.198849 6.441491 8.002405 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.430330 7.506893 0.000000 44 H 5.508098 4.168238 9.338734 0.000000 45 H 11.601069 9.305347 2.268893 10.390947 0.000000 46 H 8.400474 8.012717 4.772819 7.647670 4.294946 47 H 13.148238 11.264301 4.704694 11.663046 2.461865 48 H 10.447017 10.245246 6.322067 9.321077 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869416206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3047 1897. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000604 -0.000003158 -0.000001967 2 9 0.000000404 -0.000002431 -0.000000287 3 9 -0.000000222 0.000001264 0.000000226 4 8 -0.000000269 0.000001431 0.000000643 5 7 -0.000000042 -0.000001175 0.000003017 6 7 0.000000020 -0.000000233 -0.000001441 7 7 -0.000000265 0.000000166 0.000003901 8 7 -0.000000102 -0.000001226 0.000005085 9 7 -0.000000399 0.000002755 -0.000000582 10 6 -0.000000028 -0.000000018 0.000000199 11 6 0.000000186 -0.000000425 -0.000001549 12 6 0.000000144 -0.000001389 0.000001383 13 6 -0.000000092 0.000000349 0.000000171 14 6 0.000000010 0.000001049 -0.000002769 15 6 0.000000275 -0.000001074 -0.000001694 16 6 0.000000200 -0.000000845 -0.000000185 17 6 -0.000000305 0.000001915 0.000000529 18 6 0.000000275 -0.000001134 -0.000001534 19 6 0.000000059 -0.000000624 -0.000000061 20 6 -0.000000343 0.000002263 0.000000478 21 6 0.000000154 -0.000002009 0.000003670 22 6 0.000000529 -0.000002765 -0.000001745 23 6 -0.000000179 0.000000961 0.000000243 24 6 0.000000037 -0.000000306 -0.000001393 25 6 -0.000000406 0.000000162 0.000005088 26 6 0.000000462 -0.000001132 -0.000001647 27 6 -0.000000117 0.000001382 -0.000000934 28 6 0.000000214 -0.000000299 -0.000001668 29 6 -0.000000213 0.000002121 -0.000000538 30 6 -0.000000200 0.000001242 -0.000000861 31 6 -0.000000315 0.000002085 -0.000000741 32 1 0.000000367 -0.000001426 -0.000002034 33 1 0.000000104 -0.000001426 0.000001581 34 1 0.000000351 -0.000002572 0.000000916 35 1 -0.000000164 0.000002001 -0.000002410 36 1 -0.000000054 0.000001481 -0.000002796 37 1 0.000000151 0.000000658 -0.000004050 38 1 -0.000000341 0.000001536 0.000001806 39 1 -0.000000512 0.000002898 0.000000674 40 1 0.000000267 -0.000001611 -0.000000263 41 1 -0.000000594 0.000003473 0.000000693 42 1 0.000000290 -0.000003142 0.000003242 43 1 0.000000730 -0.000003731 -0.000001856 44 1 -0.000000534 0.000001034 0.000006040 45 1 0.000000481 -0.000002420 -0.000002085 46 1 -0.000000295 0.000001965 -0.000000542 47 1 0.000000213 -0.000001008 -0.000001773 48 1 -0.000000535 0.000003386 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000034 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= 6.37D-12 DEPred=-3.29D-11 R=-1.94D-01 Trust test=-1.94D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.42391449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67342 0.32658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 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0.00000 -0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 -0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00000 0.00000 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 -0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 -0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 -0.00000 0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.183907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554392 2.612621 2 9 0 -3.554109 -0.918768 1.742600 3 9 0 -6.940538 -0.985280 -1.485666 4 8 0 -0.784112 0.303323 -1.225316 5 7 0 -2.199479 2.004266 0.782258 6 7 0 1.568152 -1.038737 0.239117 7 7 0 -1.991293 2.741570 -0.328056 8 7 0 -3.824372 3.467278 0.764434 9 7 0 8.693701 0.786770 -1.728512 10 6 0 -1.506140 -0.181081 -0.119016 11 6 0 -0.868128 -1.540056 0.288633 12 6 0 -1.384169 0.833180 1.043664 13 6 0 -2.976523 -0.397997 -0.489640 14 6 0 -0.782418 -2.491864 -0.907151 15 6 0 0.497504 -1.352347 0.898679 16 6 0 -3.934371 -0.761375 0.455045 17 6 0 -3.421651 -0.240896 -1.802849 18 6 0 2.667401 -0.934166 1.067758 19 6 0 -5.270291 -0.964694 0.156678 20 6 0 -4.753934 -0.436088 -2.156034 21 6 0 -3.301385 2.439512 1.411877 22 6 0 2.413735 -1.176017 2.390432 23 6 0 -5.653375 -0.794677 -1.165182 24 6 0 3.972001 -0.574264 0.481009 25 6 0 -2.989406 3.607825 -0.293999 26 6 0 5.156442 -0.667265 1.223917 27 6 0 4.031448 -0.129841 -0.846046 28 6 0 6.373270 -0.316071 0.661469 29 6 0 5.243959 0.222350 -1.419640 30 6 0 6.418304 0.131025 -0.664598 31 6 0 7.678721 0.494266 -1.254019 32 1 0 -1.521191 -1.971806 1.054348 33 1 0 -0.339213 1.142133 1.125828 34 1 0 -1.713628 0.407239 1.991263 35 1 0 -0.121852 -2.073003 -1.666959 36 1 0 -1.771669 -2.649988 -1.342626 37 1 0 -0.383964 -3.456942 -0.587178 38 1 0 -1.023636 1.239237 -1.343986 39 1 0 -2.696357 0.033147 -2.559913 40 1 0 -5.980226 -1.242355 0.925478 41 1 0 -5.096624 -0.315130 -3.176447 42 1 0 -3.668964 1.986798 2.322309 43 1 0 3.092685 -1.145348 3.229624 44 1 0 -3.111393 4.364569 -1.055490 45 1 0 5.134140 -1.028047 2.246467 46 1 0 3.114003 -0.062515 -1.418687 47 1 0 7.288002 -0.391189 1.238462 48 1 0 5.287306 0.568525 -2.446183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533260 4.239684 6.295226 0.000000 5 N 4.974395 3.361756 6.046364 2.987780 0.000000 6 N 2.561299 5.339702 8.681909 3.078772 4.873388 7 N 5.886110 4.486434 6.302738 2.864858 1.348984 8 N 7.043136 4.501916 5.882067 4.817976 2.186549 9 N 9.345892 12.843922 15.736219 9.503466 11.244893 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569197 2.875147 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953736 4.144646 6.366076 2.813236 5.007729 15 C 1.744948 4.161222 7.819483 2.982471 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258022 9.941584 4.324640 5.692312 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818008 3.383975 5.776538 4.225489 1.341662 22 C 1.715563 6.008414 10.127337 5.048594 5.829422 23 C 7.477917 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638889 11.095956 5.128577 6.695277 25 C 7.008514 4.995665 6.174798 4.080492 2.086557 26 C 4.699586 8.729604 12.400802 6.498535 7.838476 27 C 4.972453 8.053830 11.023855 4.849854 6.784558 28 C 6.074763 10.004246 13.502426 7.427766 8.882037 29 C 6.290037 9.418488 12.244374 6.031745 7.964191 30 C 6.756563 10.312405 13.430523 7.226263 8.936924 31 C 8.190394 11.711228 14.695763 8.465035 10.198301 32 H 2.790083 2.390677 6.065825 3.303992 4.042679 33 H 3.267968 3.868239 7.411024 2.535629 2.078918 34 H 3.213933 2.281994 6.430298 3.349803 2.061125 35 H 4.399209 4.973705 6.907278 2.506104 5.190310 36 H 4.819705 3.961419 5.432211 3.116260 5.134222 37 H 3.893095 4.681882 7.064351 3.834961 5.915762 38 H 5.159795 4.537322 6.322839 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911817 40 H 6.950558 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674315 2.965058 5.834134 4.872587 2.128720 43 H 2.451873 6.814870 11.087161 6.080681 6.626965 44 H 7.964920 5.994910 6.593049 4.683887 3.127289 45 H 4.425598 8.703534 12.638375 6.989387 8.069746 46 H 4.903154 7.429039 10.097019 3.920016 6.111369 47 H 6.776311 10.866640 14.499144 8.468268 9.795847 48 H 7.116033 9.895886 12.363538 6.198625 8.278655 6 7 8 9 10 6 N 0.000000 7 N 5.223223 0.000000 8 N 7.046946 2.253966 0.000000 9 N 7.614295 10.952242 13.042317 0.000000 10 C 3.211714 2.970010 4.411939 10.371305 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587139 2.427380 3.601532 10.452300 1.547717 13 C 4.647119 3.294491 4.151132 11.795449 1.531810 14 C 2.991770 5.402367 6.896307 10.060860 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081596 4.241383 12.908635 2.561756 17 C 5.450166 3.621608 4.528099 12.159086 2.551089 18 C 1.380554 6.096127 7.849066 6.862728 4.403864 19 C 6.839341 4.972242 4.701322 14.199107 3.854723 20 C 6.787394 4.590338 4.962810 13.509887 3.842218 21 C 6.098031 2.198852 1.322498 12.509025 3.526194 22 C 2.315602 6.491682 7.944686 7.762486 4.759480 23 C 7.360847 5.159134 5.023239 14.444961 4.320940 24 C 2.460230 6.870969 8.786229 5.387842 5.524911 25 C 6.530398 1.322039 1.355434 12.104180 4.072654 26 C 3.739471 8.069627 9.897504 4.831486 6.813944 27 C 2.841038 6.692288 8.789016 4.832755 5.585345 28 C 4.877477 8.960705 10.877326 3.508941 7.919121 29 C 4.225325 7.738662 9.875948 3.509230 6.886088 30 C 5.070406 8.811897 10.866698 2.596025 7.949332 31 C 6.474458 9.970805 12.051310 1.157967 9.279331 32 H 3.328552 4.934364 5.913740 10.940661 2.140959 33 H 3.029933 2.720541 4.205144 9.479825 2.159224 34 H 3.991359 3.302339 3.914612 11.058629 2.200556 35 H 2.749354 5.335502 7.093309 9.268013 2.809225 36 H 4.031433 5.490581 6.787800 11.021987 2.768254 37 H 3.215779 6.408760 7.849081 10.085422 3.494241 38 H 3.796413 2.055596 4.153759 9.735462 1.936663 39 H 5.212441 3.579645 4.910902 11.445200 2.724058 40 H 7.582253 5.775344 5.182112 15.049423 4.715371 41 H 7.523891 5.205750 5.608545 13.909844 4.717778 42 H 6.396948 3.226252 2.154750 13.064636 3.916322 43 H 3.358377 7.322025 8.671744 7.725773 5.769956 44 H 7.264287 2.101882 2.150719 12.353698 4.910881 45 H 4.092168 8.462268 10.132093 5.635999 7.099731 46 H 2.467991 5.925911 8.084955 5.652460 4.800929 47 H 5.842490 9.918340 11.772736 3.488053 8.900776 48 H 4.860682 7.885847 10.086302 3.488009 7.220008 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493058 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721719 4.817098 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431146 6.003462 5.391950 22 C 3.914168 4.502747 6.160764 4.777123 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511822 24 C 4.939292 5.566510 7.018206 5.311184 3.584967 25 C 5.598211 3.473441 4.010618 6.515594 6.179348 26 C 6.158893 6.712928 8.315883 6.568156 4.720256 27 C 5.223222 5.816125 7.022150 5.362480 4.126420 28 C 7.353570 7.851414 9.420743 7.641892 5.971160 29 C 6.586492 7.097397 8.296147 6.629239 5.512087 30 C 7.536130 8.018090 9.411336 7.667384 6.300801 31 C 8.920026 9.355756 10.719824 8.979318 7.721007 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169750 3.512958 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160208 5.044359 3.426037 5.651284 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751504 6.230568 5.525945 43 H 4.949067 5.360523 7.157286 5.826014 3.494441 44 H 6.457825 4.456508 4.797958 7.242706 7.037474 45 H 6.334232 6.884711 8.582896 6.862487 4.839432 46 H 4.577711 5.205669 6.170104 4.620119 3.725576 47 H 8.291232 8.760340 10.408980 8.610933 6.866595 48 H 7.057953 7.533767 8.547110 6.969659 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400276 4.187304 6.864877 4.128042 4.807178 22 C 6.649519 7.246364 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256218 9.116744 25 C 4.532542 4.156455 7.381297 5.129667 4.788942 26 C 9.123754 9.106414 2.508175 10.485429 10.473446 27 C 8.096044 7.515084 2.483990 9.392805 8.887789 28 C 10.319320 10.100445 3.778964 11.672533 11.478998 29 C 9.419336 8.686440 3.763419 10.697817 10.046576 30 C 10.451213 9.912550 4.266727 11.768532 11.285606 31 C 11.805144 11.138220 5.704769 13.107079 12.500004 32 H 2.765455 3.843355 4.315227 3.984449 4.807870 33 H 4.122917 4.471168 3.654329 5.449174 5.722863 34 H 2.942332 4.211022 4.673933 4.230573 5.211020 35 H 4.556157 3.776739 4.068852 5.573188 4.937091 36 H 3.387588 2.956005 5.334730 4.162749 3.802221 37 H 4.577957 4.587848 4.291159 5.535414 5.539269 38 H 3.963753 2.855141 4.915684 5.014318 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333103 4.694754 7.089109 3.995687 5.206064 43 H 7.564736 8.281328 2.213398 8.911509 9.543469 44 H 5.406876 4.676014 8.122760 5.876328 5.191863 45 H 9.247605 9.498323 2.735502 10.612418 10.840039 46 H 7.326585 6.549364 2.672384 8.578583 7.911237 47 H 11.255773 11.134129 4.655525 12.617840 12.511309 48 H 9.758333 8.770118 4.633547 10.981279 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757422 8.824176 0.000000 24 C 7.927894 2.536965 9.767619 0.000000 25 C 2.091005 7.699692 5.218976 8.157923 0.000000 26 C 9.012338 3.023578 11.071412 1.401236 9.323911 27 C 8.091368 3.766466 9.712859 1.400757 7.972910 28 C 10.087384 4.405307 12.173984 2.421843 10.196548 29 C 9.271257 4.947953 10.947646 2.421763 8.973116 30 C 10.203589 5.203666 12.117464 2.791818 10.036459 31 C 11.465327 6.617548 13.394552 4.229876 11.154588 32 H 4.770392 4.231081 4.835999 5.697104 5.925030 33 H 3.246456 3.814678 6.102481 4.684910 3.888325 34 H 2.643254 4.438599 5.189350 5.964109 4.134463 35 H 6.320716 4.867875 5.699442 4.860001 6.509969 36 H 5.985844 5.798787 4.305961 6.373697 6.460861 37 H 6.875735 4.679306 5.931983 5.331537 7.535597 38 H 3.771417 5.620929 5.059966 5.619233 3.252220 39 H 4.683137 7.216719 3.372613 7.354125 4.242472 40 H 4.579183 8.521096 2.162894 9.984524 5.827211 41 H 5.644790 9.388118 2.141289 9.781824 5.304569 42 H 1.081180 6.856185 4.882324 8.266425 3.151920 43 H 7.552454 1.079887 9.794430 2.941806 8.485305 44 H 3.135258 8.549825 5.752523 8.770825 1.080467 45 H 9.158526 2.728227 11.316550 2.161789 9.692125 46 H 7.445095 4.029844 8.801547 2.146367 7.210265 47 H 10.962576 5.069661 13.168885 3.406335 11.133987 48 H 9.599523 5.890133 11.099449 3.406530 9.075968 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151108 8.075786 7.530085 8.391201 33 H 5.786689 4.960734 6.884724 6.204612 7.063428 34 H 6.995802 6.429982 8.227360 7.750900 8.559101 35 H 6.180101 4.658291 7.120041 5.841381 6.973959 36 H 7.649644 6.346172 8.706526 7.581246 8.675795 37 H 6.462079 5.534662 7.555422 6.775227 7.690927 38 H 6.958609 5.260816 7.820169 6.350002 7.554613 39 H 8.744964 6.944585 9.631064 8.024003 9.310147 40 H 11.155499 10.227883 12.390987 11.559726 12.575296 41 H 11.163000 9.422675 12.094960 10.502519 11.794151 42 H 9.281072 8.591564 10.435903 9.826273 10.682626 43 H 2.917279 4.303907 4.247983 5.302285 5.277674 44 H 9.943447 8.441786 10.715184 9.332871 10.435076 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388723 3.331485 0.000000 34 H 9.937587 2.564116 1.782712 0.000000 35 H 8.222550 3.061683 4.264270 4.697652 0.000000 36 H 9.960124 2.503629 4.746090 4.523806 1.777639 37 H 9.003533 2.488679 4.907941 4.832003 1.774801 38 H 8.734649 4.038609 2.564730 3.506022 3.447965 39 H 10.467102 4.296945 4.513387 4.671071 3.444025 40 H 13.940333 4.520144 6.127556 4.696905 6.459973 41 H 12.944508 5.781689 6.577700 6.218657 5.487898 42 H 11.991152 4.678803 3.637618 2.535338 6.706583 43 H 6.619903 5.167466 4.629952 5.200453 5.930457 44 H 11.464956 6.865115 4.777784 5.186223 7.124154 45 H 4.587562 6.826805 5.993590 7.001222 6.635683 46 H 4.601496 5.589841 4.455383 5.929119 3.817651 47 H 2.673790 8.951767 7.780628 9.068271 8.134857 48 H 2.673132 8.066141 6.689245 8.290356 6.069913 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088049 4.628127 2.393978 0.000000 40 H 4.983741 6.205696 5.989704 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207356 6.992185 4.582393 5.347786 4.209573 43 H 6.843344 5.656725 6.599110 8.271674 9.361421 44 H 7.147119 8.296638 3.769570 4.603994 6.602426 45 H 7.950000 6.661723 7.479983 9.249006 11.194645 46 H 5.529068 4.944625 4.338225 5.922148 9.465312 47 H 9.687199 8.461139 8.854979 10.690890 13.299185 48 H 7.836185 7.198860 6.441481 8.002402 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430330 7.506894 0.000000 44 H 5.508101 4.168238 9.338735 0.000000 45 H 11.601069 9.305358 2.268898 10.390960 0.000000 46 H 8.400472 8.012701 4.772816 7.647649 4.294946 47 H 13.148238 11.264309 4.704696 11.663055 2.461865 48 H 10.447016 10.245232 6.322065 9.321057 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868971968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2142 1067. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000605 -0.000003156 -0.000001944 2 9 0.000000399 -0.000002427 -0.000000325 3 9 -0.000000210 0.000001267 0.000000234 4 8 -0.000000262 0.000001418 0.000000631 5 7 0.000000013 -0.000001132 0.000002999 6 7 0.000000136 -0.000000192 -0.000001449 7 7 -0.000000265 0.000000221 0.000003853 8 7 -0.000000138 -0.000001258 0.000005061 9 7 -0.000000423 0.000002739 -0.000000574 10 6 -0.000000014 -0.000000004 0.000000187 11 6 0.000000165 -0.000000433 -0.000001607 12 6 0.000000127 -0.000001399 0.000001399 13 6 -0.000000065 0.000000353 0.000000165 14 6 0.000000014 0.000001016 -0.000002790 15 6 0.000000275 -0.000001093 -0.000001623 16 6 0.000000132 -0.000000888 -0.000000075 17 6 -0.000000319 0.000001928 0.000000484 18 6 0.000000258 -0.000001115 -0.000001558 19 6 0.000000110 -0.000000619 -0.000000049 20 6 -0.000000388 0.000002254 0.000000486 21 6 0.000000086 -0.000002015 0.000003709 22 6 0.000000556 -0.000002768 -0.000001789 23 6 -0.000000171 0.000000975 0.000000204 24 6 0.000000133 -0.000000306 -0.000001352 25 6 -0.000000347 0.000000127 0.000005119 26 6 0.000000270 -0.000001103 -0.000001691 27 6 -0.000000169 0.000001293 -0.000000809 28 6 0.000000114 -0.000000372 -0.000001369 29 6 -0.000000394 0.000002094 -0.000000668 30 6 -0.000000216 0.000001256 -0.000000922 31 6 -0.000000076 0.000002167 -0.000000844 32 1 0.000000354 -0.000001424 -0.000002014 33 1 0.000000120 -0.000001429 0.000001569 34 1 0.000000351 -0.000002587 0.000000934 35 1 -0.000000162 0.000002010 -0.000002402 36 1 -0.000000057 0.000001484 -0.000002793 37 1 0.000000148 0.000000666 -0.000004047 38 1 -0.000000359 0.000001542 0.000001824 39 1 -0.000000494 0.000002909 0.000000669 40 1 0.000000267 -0.000001613 -0.000000267 41 1 -0.000000587 0.000003479 0.000000697 42 1 0.000000286 -0.000003139 0.000003241 43 1 0.000000701 -0.000003739 -0.000001880 44 1 -0.000000536 0.000001033 0.000006045 45 1 0.000000505 -0.000002355 -0.000002127 46 1 -0.000000254 0.000001933 -0.000000563 47 1 0.000000281 -0.000000959 -0.000001752 48 1 -0.000000499 0.000003360 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001652 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 0.000000033 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.14D-11 DEPred=-6.18D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.56631513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-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 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02887 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.384665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554397 2.612616 2 9 0 -3.554109 -0.918778 1.742596 3 9 0 -6.940537 -0.985269 -1.485671 4 8 0 -0.784111 0.303332 -1.225311 5 7 0 -2.199480 2.004263 0.782272 6 7 0 1.568153 -1.038738 0.239114 7 7 0 -1.991293 2.741575 -0.328037 8 7 0 -3.824382 3.467265 0.764446 9 7 0 8.693704 0.786759 -1.728517 10 6 0 -1.506139 -0.181078 -0.119014 11 6 0 -0.868127 -1.540056 0.288628 12 6 0 -1.384169 0.833176 1.043672 13 6 0 -2.976523 -0.397992 -0.489641 14 6 0 -0.782416 -2.491857 -0.907162 15 6 0 0.497505 -1.352349 0.898675 16 6 0 -3.934370 -0.761377 0.455042 17 6 0 -3.421650 -0.240882 -1.802848 18 6 0 2.667402 -0.934167 1.067756 19 6 0 -5.270290 -0.964694 0.156673 20 6 0 -4.753933 -0.436072 -2.156035 21 6 0 -3.301394 2.439498 1.411887 22 6 0 2.413735 -1.176021 2.390429 23 6 0 -5.653374 -0.794667 -1.165186 24 6 0 3.972002 -0.574266 0.481007 25 6 0 -2.989412 3.607824 -0.293981 26 6 0 5.156436 -0.667214 1.223932 27 6 0 4.031456 -0.129896 -0.846066 28 6 0 6.373264 -0.316024 0.661483 29 6 0 5.243967 0.222292 -1.419660 30 6 0 6.418306 0.131018 -0.664602 31 6 0 7.678723 0.494258 -1.254023 32 1 0 -1.521190 -1.971810 1.054340 33 1 0 -0.339214 1.142130 1.125836 34 1 0 -1.713628 0.407230 1.991268 35 1 0 -0.121849 -2.072991 -1.666967 36 1 0 -1.771667 -2.649977 -1.342639 37 1 0 -0.383963 -3.456937 -0.587194 38 1 0 -1.023635 1.239247 -1.343975 39 1 0 -2.696356 0.033166 -2.559910 40 1 0 -5.980226 -1.242361 0.925471 41 1 0 -5.096623 -0.315106 -3.176447 42 1 0 -3.668975 1.986777 2.322315 43 1 0 3.092684 -1.145356 3.229622 44 1 0 -3.111398 4.364571 -1.055467 45 1 0 5.134130 -1.027951 2.246498 46 1 0 3.114017 -0.062610 -1.418719 47 1 0 7.287991 -0.391100 1.238491 48 1 0 5.287320 0.568425 -2.446217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533258 4.239683 6.295226 0.000000 5 N 4.974391 3.361757 6.046362 2.987779 0.000000 6 N 2.561299 5.339703 8.681910 3.078772 4.873391 7 N 5.886105 4.486435 6.302738 2.864859 1.348984 8 N 7.043133 4.501910 5.882049 4.817972 2.186550 9 N 9.345894 12.843925 15.736218 9.503467 11.244903 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350598 2.386869 3.818165 12 C 3.569193 2.875148 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144645 6.366077 2.813237 5.007729 15 C 1.744948 4.161222 7.819484 2.982471 4.307450 16 C 5.222682 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258023 9.941584 4.324638 5.692312 19 C 6.533480 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595009 21 C 5.818005 3.383969 5.776524 4.225486 1.341662 22 C 1.715563 6.008413 10.127337 5.048591 5.829419 23 C 7.477918 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638890 11.095957 5.128577 6.695279 25 C 7.008510 4.995663 6.174789 4.080490 2.086557 26 C 4.699585 8.729599 12.400801 6.498527 7.838454 27 C 4.972455 8.053838 11.023856 4.849866 6.784592 28 C 6.074762 10.004242 13.502425 7.427760 8.882019 29 C 6.290039 9.418496 12.244375 6.031755 7.964222 30 C 6.756564 10.312407 13.430523 7.226264 8.936931 31 C 8.190395 11.711231 14.695763 8.465036 10.198310 32 H 2.790084 2.390676 6.065826 3.303992 4.042679 33 H 3.267964 3.868240 7.411023 2.535627 2.078918 34 H 3.213929 2.281996 6.430299 3.349803 2.061125 35 H 4.399210 4.973705 6.907280 2.506105 5.190310 36 H 4.819707 3.961418 5.432213 3.116259 5.134221 37 H 3.893099 4.681880 7.064352 3.834961 5.915762 38 H 5.159791 4.537322 6.322838 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911814 40 H 6.950559 2.580396 2.608045 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426266 42 H 5.674313 2.965049 5.834118 4.872584 2.128720 43 H 2.451872 6.814869 11.087161 6.080679 6.626962 44 H 7.964915 5.994909 6.593039 4.683885 3.127289 45 H 4.425597 8.703524 12.638374 6.989374 8.069704 46 H 4.903157 7.429054 10.097022 3.920041 6.111430 47 H 6.776310 10.866633 14.499142 8.468257 9.795816 48 H 7.116035 9.895898 12.363540 6.198642 8.278705 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614295 10.952251 13.042333 0.000000 10 C 3.211715 2.970011 4.411934 10.371307 0.000000 11 C 2.487817 4.469244 5.834304 10.045474 1.555651 12 C 3.587141 2.427380 3.601532 10.452306 1.547717 13 C 4.647119 3.294492 4.151122 11.795450 1.531810 14 C 2.991768 5.402368 6.896301 10.060854 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534197 16 C 5.513739 4.081597 4.241372 12.908637 2.561756 17 C 5.450167 3.621607 4.528084 12.159086 2.551089 18 C 1.380554 6.096126 7.849068 6.862729 4.403863 19 C 6.839341 4.972243 4.701308 14.199108 3.854723 20 C 6.787395 4.590337 4.962793 13.509886 3.842218 21 C 6.098033 2.198853 1.322498 12.509039 3.526190 22 C 2.315601 6.491678 7.944686 7.762488 4.759478 23 C 7.360848 5.159134 5.023222 14.444961 4.320940 24 C 2.460230 6.870970 8.786234 5.387843 5.524912 25 C 6.530400 1.322040 1.355434 12.104193 4.072651 26 C 3.739475 8.069602 9.897482 4.831486 6.813938 27 C 2.841033 6.692324 8.789056 4.832756 5.585355 28 C 4.877479 8.960685 10.877310 3.508941 7.919116 29 C 4.225321 7.738696 9.875988 3.509230 6.886097 30 C 5.070406 8.811903 10.866710 2.596025 7.949334 31 C 6.474458 9.970812 12.051325 1.157967 9.279333 32 H 3.328552 4.934365 5.913735 10.940661 2.140959 33 H 3.029936 2.720540 4.205146 9.479833 2.159224 34 H 3.991360 3.302339 3.914612 11.058634 2.200557 35 H 2.749351 5.335504 7.093304 9.268006 2.809226 36 H 4.031431 5.490582 6.787791 11.021980 2.768253 37 H 3.215778 6.408761 7.849075 10.085416 3.494241 38 H 3.796414 2.055597 4.153756 9.735466 1.936663 39 H 5.212442 3.579644 4.910888 11.445199 2.724058 40 H 7.582254 5.775346 5.182100 15.049425 4.715371 41 H 7.523892 5.205748 5.608526 13.909842 4.717778 42 H 6.396951 3.226252 2.154750 13.064651 3.916317 43 H 3.358377 7.322021 8.671746 7.725778 5.769954 44 H 7.264289 2.101882 2.150719 12.353711 4.910879 45 H 4.092175 8.462222 10.132047 5.635999 7.099720 46 H 2.467982 5.925979 8.085024 5.652460 4.800949 47 H 5.842494 9.918305 11.772703 3.488053 8.900767 48 H 4.860677 7.885903 10.086365 3.488010 7.220022 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064737 1.393537 3.845124 4.493059 17 C 3.547197 3.661640 1.395470 3.582555 4.888084 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858497 5.828234 20 C 4.721721 4.817097 2.436700 4.643155 6.143974 21 C 4.797848 2.528162 3.431137 6.003457 5.391950 22 C 3.914168 4.502744 6.160764 4.777124 2.434822 23 C 5.056458 5.074942 2.789130 5.164616 6.511823 24 C 4.939292 5.566512 7.018206 5.311182 3.584967 25 C 5.598209 3.473441 4.010613 6.515591 6.179347 26 C 6.158897 6.712912 8.315878 6.568169 4.720259 27 C 5.223217 5.816151 7.022156 5.362458 4.126418 28 C 7.353573 7.851401 9.420739 7.641901 5.971162 29 C 6.586487 7.097421 8.296152 6.629219 5.512085 30 C 7.536129 8.018095 9.411337 7.667379 6.300801 31 C 8.920026 9.355762 10.719825 8.979313 7.721008 32 H 1.095088 2.808351 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455016 4.187525 2.640857 34 H 2.721356 1.089914 2.897964 4.203898 3.029684 35 H 2.159930 4.169751 3.512959 1.090458 2.735953 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732508 3.917608 2.133168 3.573581 4.907363 40 H 5.160208 5.044360 3.426038 5.651285 6.478720 41 H 5.602448 5.736747 3.423540 5.338565 6.998340 42 H 4.941577 2.861129 3.751494 6.230562 5.525945 43 H 4.949067 5.360521 7.157286 5.826014 3.494440 44 H 6.457823 4.456507 4.797954 7.242704 7.037473 45 H 6.334240 6.884679 8.582889 6.862515 4.839437 46 H 4.577702 5.205716 6.170117 4.620078 3.725571 47 H 8.291236 8.760318 10.408973 8.610951 6.866598 48 H 7.057946 7.533803 8.547119 6.969628 6.149797 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392056 8.106611 2.427897 0.000000 21 C 3.400266 4.187293 6.864879 4.128031 4.807165 22 C 6.649518 7.246363 1.368322 8.004909 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532538 4.156447 7.381297 5.129660 4.788932 26 C 9.123750 9.106411 2.508176 10.485426 10.473444 27 C 8.096051 7.515088 2.483991 9.392809 8.887791 28 C 10.319316 10.100442 3.778965 11.672531 11.478996 29 C 9.419342 8.686443 3.763419 10.697821 10.046577 30 C 10.451214 9.912550 4.266728 11.768533 11.285606 31 C 11.805146 11.138219 5.704770 13.107081 12.500004 32 H 2.765456 3.843356 4.315227 3.984450 4.807872 33 H 4.122918 4.471166 3.654329 5.449174 5.722861 34 H 2.942335 4.211023 4.673932 4.230575 5.211021 35 H 4.556157 3.776741 4.068851 5.573189 4.937094 36 H 3.387588 2.956007 5.334730 4.162749 3.802224 37 H 4.577957 4.587850 4.291160 5.535414 5.539271 38 H 3.963753 2.855139 4.915682 5.014318 4.169083 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333091 4.694742 7.089112 3.995672 5.206049 43 H 7.564736 8.281327 2.213398 8.911509 9.543468 44 H 5.406872 4.676006 8.122761 5.876322 5.191853 45 H 9.247598 9.498319 2.735503 10.612414 10.840038 46 H 7.326597 6.549372 2.672384 8.578591 7.911242 47 H 11.255767 11.134124 4.655525 12.617835 12.511306 48 H 9.758343 8.770123 4.633547 10.981285 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833170 0.000000 23 C 4.757409 8.824176 0.000000 24 C 7.927900 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218968 8.157926 0.000000 26 C 9.012318 3.023575 11.071410 1.401236 9.323886 27 C 8.091404 3.766470 9.712862 1.400757 7.972950 28 C 10.087369 4.405306 12.173982 2.421843 10.196529 29 C 9.271292 4.947956 10.947648 2.421763 8.973155 30 C 10.203600 5.203668 12.117464 2.791819 10.036468 31 C 11.465339 6.617550 13.394552 4.229877 11.154599 32 H 4.770388 4.231081 4.836001 5.697104 5.925028 33 H 3.246459 3.814675 6.102480 4.684912 3.888325 34 H 2.643255 4.438596 5.189351 5.964110 4.134463 35 H 6.320712 4.867874 5.699444 4.859998 6.509967 36 H 5.985836 5.798788 4.305962 6.373695 6.460857 37 H 6.875730 4.679309 5.931985 5.331535 7.535594 38 H 3.771414 5.620926 5.059965 5.619233 3.252218 39 H 4.683127 7.216718 3.372613 7.354124 4.242464 40 H 4.579173 8.521097 2.162894 9.984525 5.827205 41 H 5.644776 9.388118 2.141289 9.781824 5.304558 42 H 1.081180 6.856186 4.882308 8.266431 3.151920 43 H 7.552455 1.079887 9.794429 2.941808 8.485304 44 H 3.135258 8.549822 5.752514 8.770828 1.080467 45 H 9.158484 2.728221 11.316548 2.161789 9.692078 46 H 7.445157 4.029850 8.801553 2.146367 7.210337 47 H 10.962546 5.069658 13.168882 3.406335 11.133951 48 H 9.599578 5.890138 11.099452 3.406530 9.076032 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805984 6.151103 8.075790 7.530081 8.391201 33 H 5.786668 4.960767 6.884708 6.204641 7.063434 34 H 6.995785 6.430005 8.227348 7.750920 8.559106 35 H 6.180113 4.658266 7.120050 5.841359 6.973953 36 H 7.649657 6.346151 8.706535 7.581226 8.675790 37 H 6.462101 5.534631 7.555439 6.775199 7.690922 38 H 6.958594 5.260838 7.820157 6.350021 7.554615 39 H 8.744961 6.944588 9.631060 8.024006 9.310146 40 H 11.155497 10.227888 12.390985 11.559730 12.575297 41 H 11.162999 9.422675 12.094959 10.502519 11.794150 42 H 9.281055 8.591599 10.435891 9.826308 10.682638 43 H 2.917274 4.303915 4.247981 5.302293 5.277678 44 H 9.943421 8.441828 10.715163 9.332912 10.435086 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388730 3.331486 0.000000 34 H 9.937593 2.564117 1.782712 0.000000 35 H 8.222543 3.061683 4.264270 4.697653 0.000000 36 H 9.960118 2.503630 4.746090 4.523807 1.777639 37 H 9.003528 2.488679 4.907941 4.832004 1.774801 38 H 8.734652 4.038609 2.564729 3.506022 3.447965 39 H 10.467101 4.296947 4.513385 4.671071 3.444029 40 H 13.940335 4.520144 6.127557 4.696907 6.459974 41 H 12.944507 5.781691 6.577698 6.218658 5.487902 42 H 11.991166 4.678798 3.637622 2.535339 6.706578 43 H 6.619907 5.167466 4.629950 5.200450 5.930456 44 H 11.464967 6.865113 4.777784 5.186223 7.124152 45 H 4.587562 6.826814 5.993549 7.001191 6.635709 46 H 4.601497 5.589831 4.455442 5.929158 3.817602 47 H 2.673791 8.951772 7.780600 9.068249 8.134873 48 H 2.673132 8.066133 6.689289 8.290388 6.069878 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799588 0.000000 39 H 3.088051 4.628130 2.393976 0.000000 40 H 4.983741 6.205696 5.989704 4.955669 0.000000 41 H 4.457556 6.227720 4.728974 2.502537 4.297242 42 H 6.207347 6.992179 4.582390 5.347776 4.209559 43 H 6.843345 5.656727 6.599107 8.271673 9.361422 44 H 7.147114 8.296636 3.769568 4.603985 6.602422 45 H 7.950026 6.661767 7.479957 9.249002 11.194641 46 H 5.529030 4.944568 4.338270 5.922155 9.465321 47 H 9.687216 8.461168 8.854959 10.690885 13.299181 48 H 7.836153 7.198816 6.441514 8.002406 11.899783 41 42 43 44 45 41 H 0.000000 42 H 6.129700 0.000000 43 H 10.430330 7.506896 0.000000 44 H 5.508089 4.168238 9.338733 0.000000 45 H 11.601068 9.305320 2.268880 10.390910 0.000000 46 H 8.400474 8.012758 4.772827 7.647724 4.294946 47 H 13.148236 11.264283 4.704690 11.663016 2.461864 48 H 10.447016 10.245284 6.322075 9.321126 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871137286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1536 402. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000643 -0.000003148 -0.000001837 2 9 0.000000391 -0.000002428 -0.000000354 3 9 -0.000000252 0.000001266 0.000000200 4 8 -0.000000261 0.000001404 0.000000639 5 7 -0.000000175 -0.000001186 0.000002892 6 7 -0.000000043 -0.000000251 -0.000001444 7 7 -0.000000347 0.000000286 0.000003909 8 7 -0.000000102 -0.000001221 0.000005167 9 7 -0.000000388 0.000002780 -0.000000577 10 6 -0.000000003 0.000000050 0.000000146 11 6 0.000000211 -0.000000473 -0.000001562 12 6 0.000000213 -0.000001416 0.000001375 13 6 -0.000000104 0.000000302 0.000000374 14 6 0.000000003 0.000001082 -0.000002751 15 6 0.000000290 -0.000001033 -0.000001849 16 6 0.000000304 -0.000000836 -0.000000136 17 6 -0.000000381 0.000001921 0.000000427 18 6 0.000000447 -0.000001111 -0.000001433 19 6 -0.000000018 -0.000000617 -0.000000158 20 6 -0.000000301 0.000002274 0.000000444 21 6 0.000000141 -0.000001953 0.000003795 22 6 0.000000470 -0.000002752 -0.000001830 23 6 -0.000000147 0.000000941 0.000000371 24 6 0.000000116 -0.000000317 -0.000001357 25 6 -0.000000218 0.000000043 0.000004949 26 6 0.000000216 -0.000001155 -0.000001704 27 6 -0.000000121 0.000001331 -0.000000758 28 6 0.000000228 -0.000000293 -0.000001663 29 6 -0.000000226 0.000002149 -0.000000612 30 6 -0.000000136 0.000001279 -0.000000875 31 6 -0.000000369 0.000002023 -0.000000737 32 1 0.000000337 -0.000001439 -0.000002020 33 1 0.000000118 -0.000001409 0.000001612 34 1 0.000000321 -0.000002605 0.000000926 35 1 -0.000000171 0.000001995 -0.000002409 36 1 -0.000000069 0.000001479 -0.000002799 37 1 0.000000156 0.000000660 -0.000004049 38 1 -0.000000331 0.000001549 0.000001817 39 1 -0.000000508 0.000002895 0.000000655 40 1 0.000000288 -0.000001608 -0.000000258 41 1 -0.000000587 0.000003470 0.000000706 42 1 0.000000276 -0.000003182 0.000003233 43 1 0.000000703 -0.000003733 -0.000001880 44 1 -0.000000555 0.000001040 0.000006051 45 1 0.000000506 -0.000002407 -0.000002132 46 1 -0.000000296 0.000001973 -0.000000565 47 1 0.000000247 -0.000001003 -0.000001771 48 1 -0.000000513 0.000003387 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000038 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= 2.86D-11 DEPred=-1.38D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.19182660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 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 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.948523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554379 2.612624 2 9 0 -3.554112 -0.918771 1.742598 3 9 0 -6.940535 -0.985289 -1.485673 4 8 0 -0.784111 0.303326 -1.225312 5 7 0 -2.199485 2.004267 0.782259 6 7 0 1.568153 -1.038736 0.239118 7 7 0 -1.991298 2.741571 -0.328055 8 7 0 -3.824375 3.467281 0.764436 9 7 0 8.693704 0.786758 -1.728517 10 6 0 -1.506141 -0.181079 -0.119014 11 6 0 -0.868127 -1.540053 0.288636 12 6 0 -1.384173 0.833181 1.043667 13 6 0 -2.976523 -0.397998 -0.489641 14 6 0 -0.782416 -2.491862 -0.907148 15 6 0 0.497505 -1.352342 0.898681 16 6 0 -3.934371 -0.761378 0.455043 17 6 0 -3.421649 -0.240897 -1.802850 18 6 0 2.667403 -0.934162 1.067759 19 6 0 -5.270291 -0.964700 0.156673 20 6 0 -4.753931 -0.436092 -2.156037 21 6 0 -3.301390 2.439514 1.411879 22 6 0 2.413736 -1.176007 2.390433 23 6 0 -5.653373 -0.794683 -1.165187 24 6 0 3.972002 -0.574264 0.481008 25 6 0 -2.989410 3.607828 -0.293997 26 6 0 5.156445 -0.667274 1.223913 27 6 0 4.031448 -0.129833 -0.846044 28 6 0 6.373273 -0.316084 0.661463 29 6 0 5.243959 0.222355 -1.419639 30 6 0 6.418306 0.131019 -0.664601 31 6 0 7.678724 0.494257 -1.254023 32 1 0 -1.521189 -1.971803 1.054352 33 1 0 -0.339219 1.142136 1.125833 34 1 0 -1.713635 0.407240 1.991264 35 1 0 -0.121853 -2.072999 -1.666957 36 1 0 -1.771668 -2.649988 -1.342621 37 1 0 -0.383960 -3.456938 -0.587175 38 1 0 -1.023637 1.239240 -1.343983 39 1 0 -2.696354 0.033148 -2.559913 40 1 0 -5.980226 -1.242364 0.925473 41 1 0 -5.096620 -0.315133 -3.176450 42 1 0 -3.668969 1.986801 2.322311 43 1 0 3.092686 -1.145334 3.229626 44 1 0 -3.111396 4.364571 -1.055488 45 1 0 5.134144 -1.028063 2.246461 46 1 0 3.114002 -0.062500 -1.418682 47 1 0 7.288006 -0.391210 1.238454 48 1 0 5.287306 0.568536 -2.446180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737551 4.679105 0.000000 4 O 4.533257 4.239684 6.295226 0.000000 5 N 4.974392 3.361758 6.046365 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078772 4.873393 7 N 5.886106 4.486435 6.302739 2.864858 1.348984 8 N 7.043132 4.501922 5.882077 4.817978 2.186549 9 N 9.345892 12.843927 15.736218 9.503468 11.244905 10 C 3.802845 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953738 4.144643 6.366073 2.813237 5.007729 15 C 1.744949 4.161223 7.819483 2.982469 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258026 9.941584 4.324639 5.692316 19 C 6.533482 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595012 21 C 5.818006 3.383981 5.776544 4.225491 1.341662 22 C 1.715563 6.008417 10.127338 5.048591 5.829423 23 C 7.477918 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638893 11.095957 5.128578 6.695284 25 C 7.008510 4.995669 6.174804 4.080493 2.086557 26 C 4.699586 8.729609 12.400803 6.498536 7.838487 27 C 4.972453 8.053832 11.023854 4.849854 6.784562 28 C 6.074763 10.004252 13.502427 7.427768 8.882049 29 C 6.290037 9.418491 12.244373 6.031746 7.964196 30 C 6.756562 10.312410 13.430523 7.226265 8.936934 31 C 8.190394 11.711233 14.695763 8.465037 10.198312 32 H 2.790084 2.390676 6.065826 3.303992 4.042679 33 H 3.267962 3.868239 7.411024 2.535630 2.078918 34 H 3.213933 2.281994 6.430297 3.349802 2.061125 35 H 4.399212 4.973702 6.907272 2.506104 5.190310 36 H 4.819706 3.961414 5.432207 3.116263 5.134222 37 H 3.893098 4.681880 7.064349 3.834961 5.915762 38 H 5.159791 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950560 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674313 2.965064 5.834141 4.872589 2.128720 43 H 2.451873 6.814873 11.087163 6.080678 6.626964 44 H 7.964915 5.994914 6.593055 4.683889 3.127289 45 H 4.425598 8.703540 12.638375 6.989388 8.069759 46 H 4.903154 7.429041 10.097017 3.920014 6.111367 47 H 6.776311 10.866646 14.499145 8.468271 9.795862 48 H 7.116033 9.895889 12.363537 6.198626 8.278658 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046951 2.253966 0.000000 9 N 7.614295 10.952253 13.042328 0.000000 10 C 3.211716 2.970010 4.411941 10.371308 0.000000 11 C 2.487817 4.469243 5.834311 10.045475 1.555652 12 C 3.587145 2.427380 3.601532 10.452309 1.547717 13 C 4.647119 3.294491 4.151137 11.795451 1.531810 14 C 2.991768 5.402367 6.896310 10.060857 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081597 4.241390 12.908638 2.561756 17 C 5.450166 3.621608 4.528104 12.159086 2.551089 18 C 1.380554 6.096130 7.849069 6.862728 4.403865 19 C 6.839342 4.972243 4.701330 14.199109 3.854723 20 C 6.787393 4.590338 4.962817 13.509886 3.842218 21 C 6.098036 2.198852 1.322498 12.509036 3.526197 22 C 2.315602 6.491681 7.944685 7.762486 4.759479 23 C 7.360847 5.159135 5.023247 14.444961 4.320940 24 C 2.460231 6.870975 8.786234 5.387843 5.524913 25 C 6.530402 1.322039 1.355434 12.104191 4.072655 26 C 3.739470 8.069638 9.897514 4.831486 6.813947 27 C 2.841039 6.692290 8.789018 4.832755 5.585346 28 C 4.877477 8.960717 10.877338 3.508941 7.919124 29 C 4.225325 7.738666 9.875952 3.509230 6.886090 30 C 5.070406 8.811906 10.866707 2.596025 7.949335 31 C 6.474458 9.970815 12.051320 1.157967 9.279335 32 H 3.328552 4.934364 5.913743 10.940661 2.140959 33 H 3.029940 2.720542 4.205142 9.479837 2.159224 34 H 3.991365 3.302339 3.914612 11.058640 2.200556 35 H 2.749353 5.335501 7.093310 9.268012 2.809225 36 H 4.031432 5.490583 6.787804 11.021985 2.768255 37 H 3.215775 6.408760 7.849084 10.085415 3.494241 38 H 3.796414 2.055596 4.153761 9.735467 1.936663 39 H 5.212441 3.579644 4.910906 11.445199 2.724058 40 H 7.582254 5.775346 5.182121 15.049426 4.715371 41 H 7.523889 5.205749 5.608552 13.909842 4.717778 42 H 6.396954 3.226252 2.154750 13.064647 3.916325 43 H 3.358377 7.322023 8.671742 7.725773 5.769955 44 H 7.264291 2.101882 2.150719 12.353708 4.910882 45 H 4.092167 8.462281 10.132106 5.636000 7.099735 46 H 2.467993 5.925907 8.084952 5.652460 4.800929 47 H 5.842489 9.918354 11.772751 3.488053 8.900780 48 H 4.860683 7.885849 10.086303 3.488010 7.220009 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420334 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858493 5.828234 20 C 4.721719 4.817097 2.436700 4.643151 6.143973 21 C 4.797854 2.528162 3.431150 6.003464 5.391952 22 C 3.914168 4.502747 6.160765 4.777123 2.434823 23 C 5.056457 5.074942 2.789130 5.164612 6.511823 24 C 4.939292 5.566516 7.018207 5.311182 3.584967 25 C 5.598213 3.473441 4.010621 6.515596 6.179348 26 C 6.158892 6.712938 8.315885 6.568151 4.720255 27 C 5.223223 5.816129 7.022150 5.362481 4.126421 28 C 7.353569 7.851425 9.420745 7.641887 5.971160 29 C 6.586493 7.097403 8.296147 6.629240 5.512087 30 C 7.536130 8.018098 9.411338 7.667381 6.300801 31 C 8.920026 9.355765 10.719826 8.979316 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187527 2.640857 34 H 2.721356 1.089914 2.897962 4.203897 3.029688 35 H 2.159931 4.169751 3.512954 1.090458 2.735955 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907361 40 H 5.160207 5.044359 3.426037 5.651281 6.478720 41 H 5.602446 5.736748 3.423540 5.338561 6.998338 42 H 4.941584 2.861129 3.751509 6.230571 5.525948 43 H 4.949067 5.360523 7.157286 5.826015 3.494441 44 H 6.457826 4.456508 4.797962 7.242709 7.037474 45 H 6.334230 6.884723 8.582899 6.862481 4.839430 46 H 4.577713 5.205669 6.170103 4.620124 3.725577 47 H 8.291231 8.760352 10.408983 8.610927 6.866595 48 H 7.057954 7.533771 8.547111 6.969661 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767390 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400282 4.187308 6.864881 4.128049 4.807183 22 C 6.649520 7.246363 1.368321 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908630 7.745529 1.475054 9.256220 9.116744 25 C 4.532546 4.156459 7.381300 5.129672 4.788947 26 C 9.123757 9.106414 2.508175 10.485431 10.473445 27 C 8.096046 7.515083 2.483990 9.392805 8.887788 28 C 10.319323 10.100445 3.778964 11.672536 11.478998 29 C 9.419337 8.686439 3.763419 10.697818 10.046574 30 C 10.451215 9.912550 4.266727 11.768534 11.285605 31 C 11.805147 11.138220 5.704769 13.107082 12.500003 32 H 2.765456 3.843356 4.315227 3.984450 4.807871 33 H 4.122917 4.471168 3.654334 5.449174 5.722863 34 H 2.942331 4.211021 4.673940 4.230572 5.211019 35 H 4.556153 3.776735 4.068853 5.573183 4.937086 36 H 3.387584 2.956006 5.334730 4.162744 3.802220 37 H 4.577956 4.587848 4.291156 5.535412 5.539269 38 H 3.963753 2.855141 4.915684 5.014318 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333109 4.694759 7.089114 3.995695 5.206069 43 H 7.564738 8.281327 2.213397 8.911512 9.543468 44 H 5.406880 4.676018 8.122762 5.876333 5.191868 45 H 9.247609 9.498323 2.735501 10.612421 10.840039 46 H 7.326585 6.549363 2.672384 8.578583 7.911235 47 H 11.255777 11.134130 4.655525 12.617843 12.511309 48 H 9.758334 8.770117 4.633547 10.981279 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757428 8.824177 0.000000 24 C 7.927901 2.536965 9.767619 0.000000 25 C 2.091005 7.699690 5.218982 8.157928 0.000000 26 C 9.012349 3.023579 11.071413 1.401236 9.323921 27 C 8.091371 3.766465 9.712859 1.400757 7.972911 28 C 10.087396 4.405308 12.173985 2.421843 10.196560 29 C 9.271261 4.947952 10.947646 2.421763 8.973119 30 C 10.203598 5.203665 12.117464 2.791818 10.036467 31 C 11.465337 6.617547 13.394553 4.229876 11.154598 32 H 4.770394 4.231081 4.836001 5.697104 5.925032 33 H 3.246455 3.814677 6.102481 4.684918 3.888324 34 H 2.643254 4.438603 5.189348 5.964117 4.134463 35 H 6.320717 4.867877 5.699437 4.860001 6.509970 36 H 5.985847 5.798787 4.305958 6.373696 6.460865 37 H 6.875738 4.679306 5.931982 5.331532 7.535599 38 H 3.771418 5.620927 5.059967 5.619235 3.252221 39 H 4.683140 7.216718 3.372613 7.354123 4.242475 40 H 4.579190 8.521098 2.162894 9.984526 5.827216 41 H 5.644794 9.388117 2.141289 9.781823 5.304573 42 H 1.081180 6.856187 4.882331 8.266432 3.151920 43 H 7.552453 1.079887 9.794431 2.941805 8.485302 44 H 3.135258 8.549823 5.752528 8.770829 1.080467 45 H 9.158540 2.728229 11.316551 2.161789 9.692138 46 H 7.445093 4.029843 8.801546 2.146367 7.210261 47 H 10.962590 5.069662 13.168886 3.406335 11.134002 48 H 9.599525 5.890132 11.099448 3.406530 9.075969 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151109 8.075785 7.530086 8.391201 33 H 5.786701 4.960740 6.884736 6.204620 7.063438 34 H 6.995813 6.429988 8.227372 7.750907 8.559111 35 H 6.180098 4.658294 7.120039 5.841383 6.973958 36 H 7.649641 6.346175 8.706522 7.581248 8.675794 37 H 6.462070 5.534661 7.555413 6.775225 7.690920 38 H 6.958613 5.260816 7.820174 6.350003 7.554617 39 H 8.744963 6.944583 9.631063 8.024002 9.310146 40 H 11.155502 10.227884 12.390990 11.559727 12.575298 41 H 11.162998 9.422672 12.094959 10.502517 11.794150 42 H 9.281084 8.591568 10.435915 9.826279 10.682635 43 H 2.917280 4.303906 4.247984 5.302284 5.277673 44 H 9.943457 8.441787 10.715195 9.332874 10.435085 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388734 3.331483 0.000000 34 H 9.937598 2.564115 1.782712 0.000000 35 H 8.222549 3.061683 4.264273 4.697652 0.000000 36 H 9.960122 2.503628 4.746092 4.523804 1.777639 37 H 9.003527 2.488680 4.907941 4.832003 1.774800 38 H 8.734653 4.038609 2.564731 3.506022 3.447965 39 H 10.467101 4.296947 4.513388 4.671070 3.444022 40 H 13.940336 4.520144 6.127556 4.696904 6.459968 41 H 12.944506 5.781690 6.577700 6.218656 5.487893 42 H 11.991162 4.678806 3.637616 2.535337 6.706584 43 H 6.619902 5.167467 4.629949 5.200456 5.930459 44 H 11.464966 6.865116 4.777784 5.186223 7.124155 45 H 4.587563 6.826802 5.993603 7.001235 6.635679 46 H 4.601497 5.589843 4.455384 5.929121 3.817657 47 H 2.673790 8.951765 7.780642 9.068285 8.134853 48 H 2.673132 8.066142 6.689251 8.290362 6.069917 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799587 0.000000 39 H 3.088052 4.628128 2.393978 0.000000 40 H 4.983735 6.205694 5.989705 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207358 6.992188 4.582395 5.347790 4.209581 43 H 6.843345 5.656726 6.599106 8.271672 9.361424 44 H 7.147123 8.296641 3.769571 4.603997 6.602432 45 H 7.949993 6.661711 7.479988 9.249006 11.194649 46 H 5.529074 4.944629 4.338221 5.922145 9.465312 47 H 9.687194 8.461127 8.854985 10.690890 13.299188 48 H 7.836189 7.198861 6.441481 8.002400 11.899776 41 42 43 44 45 41 H 0.000000 42 H 6.129720 0.000000 43 H 10.430329 7.506894 0.000000 44 H 5.508106 4.168238 9.338731 0.000000 45 H 11.601067 9.305372 2.268902 10.390972 0.000000 46 H 8.400470 8.012700 4.772814 7.647644 4.294946 47 H 13.148237 11.264324 4.704698 11.663070 2.461866 48 H 10.447013 10.245235 6.322063 9.321057 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9865295959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1666 1512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1612 1408. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000003165 -0.000002013 2 9 0.000000398 -0.000002414 -0.000000345 3 9 -0.000000214 0.000001263 0.000000249 4 8 -0.000000260 0.000001407 0.000000653 5 7 0.000000030 -0.000001178 0.000003201 6 7 -0.000000070 -0.000000205 -0.000001456 7 7 -0.000000104 0.000000168 0.000003740 8 7 -0.000000067 -0.000001383 0.000005051 9 7 -0.000000450 0.000002726 -0.000000570 10 6 -0.000000049 -0.000000034 0.000000177 11 6 0.000000169 -0.000000424 -0.000001608 12 6 0.000000096 -0.000001420 0.000001385 13 6 -0.000000081 0.000000395 0.000000029 14 6 0.000000032 0.000001004 -0.000002830 15 6 0.000000556 -0.000001047 -0.000001611 16 6 0.000000059 -0.000000897 -0.000000023 17 6 -0.000000259 0.000001916 0.000000560 18 6 -0.000000082 -0.000001150 -0.000001757 19 6 0.000000215 -0.000000619 0.000000054 20 6 -0.000000413 0.000002245 0.000000506 21 6 0.000000014 -0.000001949 0.000003613 22 6 0.000000573 -0.000002834 -0.000001503 23 6 -0.000000178 0.000000996 0.000000082 24 6 0.000000281 -0.000000281 -0.000001314 25 6 -0.000000575 0.000000258 0.000005237 26 6 0.000000522 -0.000001112 -0.000001581 27 6 -0.000000201 0.000001368 -0.000001054 28 6 0.000000055 -0.000000344 -0.000001458 29 6 -0.000000177 0.000002087 -0.000000583 30 6 -0.000000096 0.000001304 -0.000001054 31 6 -0.000000312 0.000002118 -0.000000714 32 1 0.000000347 -0.000001423 -0.000002004 33 1 0.000000136 -0.000001430 0.000001546 34 1 0.000000361 -0.000002565 0.000000936 35 1 -0.000000178 0.000002001 -0.000002373 36 1 -0.000000041 0.000001488 -0.000002784 37 1 0.000000137 0.000000683 -0.000004044 38 1 -0.000000368 0.000001548 0.000001820 39 1 -0.000000500 0.000002906 0.000000679 40 1 0.000000242 -0.000001613 -0.000000274 41 1 -0.000000593 0.000003478 0.000000691 42 1 0.000000326 -0.000003102 0.000003200 43 1 0.000000731 -0.000003739 -0.000001857 44 1 -0.000000508 0.000001019 0.000006027 45 1 0.000000472 -0.000002343 -0.000002131 46 1 -0.000000289 0.000001908 -0.000000544 47 1 0.000000247 -0.000000953 -0.000001747 48 1 -0.000000537 0.000003337 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006027 RMS 0.000001654 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 0.000000054 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= -4.37D-11 DEPred=-1.95D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.16685980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 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0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12404 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.893026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554400 2.612616 2 9 0 -3.554111 -0.918778 1.742595 3 9 0 -6.940536 -0.985264 -1.485676 4 8 0 -0.784109 0.303334 -1.225308 5 7 0 -2.199481 2.004262 0.782277 6 7 0 1.568153 -1.038739 0.239114 7 7 0 -1.991292 2.741576 -0.328032 8 7 0 -3.824385 3.467261 0.764451 9 7 0 8.693703 0.786759 -1.728519 10 6 0 -1.506139 -0.181078 -0.119013 11 6 0 -0.868127 -1.540056 0.288628 12 6 0 -1.384169 0.833175 1.043675 13 6 0 -2.976522 -0.397991 -0.489641 14 6 0 -0.782416 -2.491856 -0.907163 15 6 0 0.497505 -1.352350 0.898675 16 6 0 -3.934371 -0.761376 0.455040 17 6 0 -3.421648 -0.240879 -1.802849 18 6 0 2.667402 -0.934169 1.067755 19 6 0 -5.270291 -0.964692 0.156670 20 6 0 -4.753931 -0.436068 -2.156037 21 6 0 -3.301396 2.439494 1.411890 22 6 0 2.413736 -1.176023 2.390428 23 6 0 -5.653372 -0.794664 -1.165190 24 6 0 3.972002 -0.574267 0.481006 25 6 0 -2.989413 3.607824 -0.293975 26 6 0 5.156435 -0.667201 1.223936 27 6 0 4.031458 -0.129910 -0.846071 28 6 0 6.373263 -0.316010 0.661486 29 6 0 5.243969 0.222277 -1.419666 30 6 0 6.418306 0.131017 -0.664604 31 6 0 7.678722 0.494258 -1.254025 32 1 0 -1.521190 -1.971810 1.054340 33 1 0 -0.339214 1.142129 1.125840 34 1 0 -1.713628 0.407228 1.991271 35 1 0 -0.121850 -2.072990 -1.666967 36 1 0 -1.771668 -2.649976 -1.342640 37 1 0 -0.383964 -3.456936 -0.587196 38 1 0 -1.023634 1.239249 -1.343972 39 1 0 -2.696352 0.033169 -2.559910 40 1 0 -5.980227 -1.242358 0.925467 41 1 0 -5.096619 -0.315102 -3.176450 42 1 0 -3.668977 1.986772 2.322317 43 1 0 3.092685 -1.145361 3.229621 44 1 0 -3.111399 4.364572 -1.055460 45 1 0 5.134128 -1.027926 2.246506 46 1 0 3.114019 -0.062635 -1.418728 47 1 0 7.287988 -0.391076 1.238497 48 1 0 5.287322 0.568400 -2.446227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239683 6.295225 0.000000 5 N 4.974391 3.361755 6.046361 2.987780 0.000000 6 N 2.561299 5.339704 8.681909 3.078771 4.873391 7 N 5.886105 4.486433 6.302737 2.864860 1.348984 8 N 7.043133 4.501905 5.882045 4.817972 2.186550 9 N 9.345894 12.843926 15.736215 9.503465 11.244903 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350598 2.386869 3.818165 12 C 3.569193 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827081 14 C 3.953738 4.144645 6.366077 2.813237 5.007729 15 C 1.744948 4.161224 7.819484 2.982470 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281109 17 C 6.218362 3.612100 3.610718 2.754329 3.635550 18 C 2.535283 6.258025 9.941584 4.324636 5.692312 19 C 6.533483 2.337207 2.342529 4.862466 4.316937 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818006 3.383965 5.776522 4.225486 1.341662 22 C 1.715563 6.008416 10.127338 5.048590 5.829419 23 C 7.477919 3.588525 1.340086 4.991887 4.853450 24 C 3.981458 7.638892 11.095956 5.128575 6.695280 25 C 7.008510 4.995660 6.174786 4.080490 2.086557 26 C 4.699586 8.729600 12.400801 6.498523 7.838448 27 C 4.972456 8.053841 11.023854 4.849867 6.784600 28 C 6.074763 10.004243 13.502423 7.427756 8.882015 29 C 6.290040 9.418498 12.244373 6.031755 7.964230 30 C 6.756564 10.312409 13.430521 7.226262 8.936932 31 C 8.190395 11.711232 14.695760 8.465034 10.198310 32 H 2.790084 2.390678 6.065827 3.303992 4.042678 33 H 3.267964 3.868240 7.411023 2.535627 2.078918 34 H 3.213929 2.281996 6.430300 3.349802 2.061125 35 H 4.399209 4.973705 6.907278 2.506105 5.190311 36 H 4.819707 3.961417 5.432211 3.116260 5.134221 37 H 3.893099 4.681881 7.064351 3.834962 5.915762 38 H 5.159790 4.537322 6.322837 0.973340 2.547311 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950562 2.580396 2.608045 5.832207 4.985488 41 H 8.324262 5.190448 2.589954 4.773589 5.426267 42 H 5.674313 2.965044 5.834115 4.872583 2.128720 43 H 2.451872 6.814872 11.087163 6.080678 6.626963 44 H 7.964915 5.994905 6.593036 4.683885 3.127289 45 H 4.425596 8.703524 12.638374 6.989369 8.069693 46 H 4.903158 7.429058 10.097020 3.920045 6.111446 47 H 6.776310 10.866632 14.499140 8.468252 9.795807 48 H 7.116036 9.895902 12.363537 6.198644 8.278717 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614295 10.952251 13.042335 0.000000 10 C 3.211714 2.970011 4.411933 10.371306 0.000000 11 C 2.487817 4.469244 5.834303 10.045474 1.555651 12 C 3.587142 2.427380 3.601532 10.452307 1.547717 13 C 4.647119 3.294492 4.151120 11.795448 1.531810 14 C 2.991768 5.402368 6.896299 10.060854 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534197 16 C 5.513739 4.081596 4.241368 12.908636 2.561756 17 C 5.450165 3.621608 4.528083 12.159082 2.551089 18 C 1.380554 6.096126 7.849068 6.862729 4.403863 19 C 6.839341 4.972241 4.701303 14.199107 3.854723 20 C 6.787393 4.590337 4.962790 13.509882 3.842218 21 C 6.098034 2.198853 1.322498 12.509041 3.526189 22 C 2.315602 6.491678 7.944687 7.762489 4.759478 23 C 7.360847 5.159133 5.023218 14.444958 4.320940 24 C 2.460231 6.870970 8.786236 5.387843 5.524911 25 C 6.530401 1.322040 1.355434 12.104194 4.072651 26 C 3.739476 8.069595 9.897476 4.831486 6.813935 27 C 2.841033 6.692333 8.789066 4.832756 5.585357 28 C 4.877480 8.960679 10.877305 3.508941 7.919113 29 C 4.225321 7.738704 9.875997 3.509230 6.886098 30 C 5.070406 8.811903 10.866712 2.596025 7.949333 31 C 6.474458 9.970812 12.051327 1.157967 9.279333 32 H 3.328552 4.934365 5.913733 10.940660 2.140959 33 H 3.029937 2.720539 4.205146 9.479834 2.159224 34 H 3.991361 3.302339 3.914612 11.058635 2.200557 35 H 2.749350 5.335505 7.093303 9.268005 2.809226 36 H 4.031431 5.490583 6.787788 11.021979 2.768253 37 H 3.215778 6.408761 7.849074 10.085415 3.494241 38 H 3.796412 2.055598 4.153756 9.735463 1.936663 39 H 5.212440 3.579645 4.910888 11.445194 2.724058 40 H 7.582255 5.775344 5.182094 15.049425 4.715371 41 H 7.523889 5.205748 5.608524 13.909837 4.717778 42 H 6.396951 3.226252 2.154750 13.064653 3.916316 43 H 3.358378 7.322021 8.671747 7.725778 5.769954 44 H 7.264289 2.101882 2.150719 12.353711 4.910878 45 H 4.092177 8.462210 10.132036 5.635999 7.099716 46 H 2.467979 5.925996 8.085041 5.652460 4.800953 47 H 5.842495 9.918294 11.772694 3.488053 8.900764 48 H 4.860676 7.885917 10.086380 3.488010 7.220025 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530746 3.901757 3.061485 0.000000 15 C 1.507429 2.887602 3.860970 2.489523 0.000000 16 C 3.167947 3.064737 1.393537 3.845124 4.493060 17 C 3.547196 3.661640 1.395470 3.582554 4.888083 18 C 3.670709 4.420329 5.879358 4.269419 2.216284 19 C 4.441565 4.372761 2.449539 4.858496 5.828235 20 C 4.721720 4.817097 2.436700 4.643154 6.143974 21 C 4.797847 2.528162 3.431135 6.003456 5.391950 22 C 3.914168 4.502744 6.160764 4.777124 2.434822 23 C 5.056458 5.074942 2.789130 5.164615 6.511824 24 C 4.939292 5.566512 7.018206 5.311182 3.584967 25 C 5.598209 3.473441 4.010611 6.515591 6.179347 26 C 6.158898 6.712907 8.315877 6.568173 4.720260 27 C 5.223216 5.816158 7.022157 5.362453 4.126417 28 C 7.353573 7.851398 9.420737 7.641905 5.971163 29 C 6.586487 7.097426 8.296152 6.629215 5.512084 30 C 7.536129 8.018096 9.411336 7.667379 6.300802 31 C 8.920025 9.355763 10.719824 8.979313 7.721008 32 H 1.095088 2.808350 2.641737 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187526 2.640858 34 H 2.721356 1.089914 2.897965 4.203898 3.029685 35 H 2.159930 4.169751 3.512958 1.090458 2.735953 36 H 2.170102 4.239928 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732507 3.917609 2.133168 3.573580 4.907362 40 H 5.160209 5.044359 3.426038 5.651284 6.478722 41 H 5.602447 5.736748 3.423539 5.338564 6.998339 42 H 4.941575 2.861129 3.751492 6.230560 5.525945 43 H 4.949067 5.360521 7.157286 5.826014 3.494440 44 H 6.457823 4.456507 4.797953 7.242704 7.037473 45 H 6.334243 6.884671 8.582887 6.862522 4.839439 46 H 4.577699 5.205728 6.170118 4.620068 3.725570 47 H 8.291238 8.760312 10.408971 8.610956 6.866599 48 H 7.057944 7.533812 8.547120 6.969621 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767388 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392056 8.106610 2.427897 0.000000 21 C 3.400263 4.187292 6.864880 4.128027 4.807164 22 C 6.649520 7.246362 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908629 7.745527 1.475054 9.256219 9.116742 25 C 4.532535 4.156446 7.381298 5.129657 4.788931 26 C 9.123750 9.106408 2.508176 10.485426 10.473442 27 C 8.096052 7.515086 2.483991 9.392809 8.887789 28 C 10.319316 10.100439 3.778965 11.672530 11.478993 29 C 9.419343 8.686441 3.763420 10.697821 10.046574 30 C 10.451214 9.912547 4.266728 11.768532 11.285603 31 C 11.805145 11.138216 5.704770 13.107080 12.500000 32 H 2.765457 3.843357 4.315227 3.984451 4.807872 33 H 4.122918 4.471166 3.654330 5.449174 5.722861 34 H 2.942335 4.211023 4.673933 4.230576 5.211022 35 H 4.556157 3.776739 4.068850 5.573188 4.937092 36 H 3.387587 2.956006 5.334730 4.162748 3.802222 37 H 4.577957 4.587849 4.291160 5.535414 5.539270 38 H 3.963753 2.855139 4.915680 5.014317 4.169083 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333087 4.694741 7.089113 3.995668 5.206047 43 H 7.564738 8.281327 2.213399 8.911511 9.543468 44 H 5.406869 4.676005 8.122760 5.876319 5.191852 45 H 9.247598 9.498316 2.735504 10.612414 10.840036 46 H 7.326599 6.549371 2.672384 8.578592 7.911240 47 H 11.255766 11.134120 4.655526 12.617834 12.511303 48 H 9.758344 8.770121 4.633548 10.981286 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757406 8.824176 0.000000 24 C 7.927901 2.536967 9.767618 0.000000 25 C 2.091005 7.699690 5.218965 8.157927 0.000000 26 C 9.012313 3.023575 11.071409 1.401236 9.323879 27 C 8.091413 3.766472 9.712861 1.400757 7.972960 28 C 10.087365 4.405306 12.173981 2.421843 10.196523 29 C 9.271301 4.947958 10.947647 2.421763 8.973164 30 C 10.203602 5.203668 12.117462 2.791819 10.036469 31 C 11.465341 6.617550 13.394550 4.229877 11.154600 32 H 4.770386 4.231081 4.836002 5.697104 5.925027 33 H 3.246460 3.814675 6.102480 4.684913 3.888325 34 H 2.643255 4.438597 5.189352 5.964111 4.134463 35 H 6.320711 4.867874 5.699442 4.859997 6.509967 36 H 5.985834 5.798788 4.305961 6.373695 6.460856 37 H 6.875729 4.679309 5.931984 5.331536 7.535594 38 H 3.771414 5.620925 5.059965 5.619231 3.252219 39 H 4.683127 7.216716 3.372613 7.354121 4.242464 40 H 4.579169 8.521099 2.162894 9.984526 5.827201 41 H 5.644775 9.388117 2.141289 9.781821 5.304557 42 H 1.081180 6.856188 4.882306 8.266433 3.151920 43 H 7.552456 1.079887 9.794431 2.941808 8.485305 44 H 3.135258 8.549822 5.752511 8.770828 1.080467 45 H 9.158474 2.728219 11.316547 2.161790 9.692065 46 H 7.445173 4.029852 8.801551 2.146367 7.210355 47 H 10.962538 5.069657 13.168880 3.406335 11.133941 48 H 9.599591 5.890140 11.099450 3.406530 9.076047 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805986 6.151102 8.075791 7.530080 8.391201 33 H 5.786662 4.960775 6.884704 6.204649 7.063435 34 H 6.995782 6.430011 8.227345 7.750926 8.559107 35 H 6.180117 4.658260 7.120053 5.841354 6.973952 36 H 7.649661 6.346147 8.706538 7.581222 8.675789 37 H 6.462108 5.534624 7.555444 6.775193 7.690922 38 H 6.958588 5.260841 7.820151 6.350024 7.554613 39 H 8.744957 6.944585 9.631056 8.024002 9.310142 40 H 11.155498 10.227890 12.390986 11.559731 12.575298 41 H 11.162996 9.422672 12.094955 10.502515 11.794146 42 H 9.281051 8.591608 10.435888 9.826316 10.682640 43 H 2.917272 4.303918 4.247980 5.302295 5.277679 44 H 9.943413 8.441837 10.715156 9.332921 10.435086 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388731 3.331486 0.000000 34 H 9.937594 2.564116 1.782712 0.000000 35 H 8.222543 3.061683 4.264271 4.697653 0.000000 36 H 9.960117 2.503630 4.746090 4.523806 1.777639 37 H 9.003528 2.488679 4.907942 4.832003 1.774801 38 H 8.734650 4.038609 2.564728 3.506022 3.447966 39 H 10.467097 4.296947 4.513385 4.671072 3.444026 40 H 13.940335 4.520146 6.127557 4.696908 6.459973 41 H 12.944502 5.781692 6.577698 6.218659 5.487899 42 H 11.991168 4.678795 3.637623 2.535339 6.706576 43 H 6.619908 5.167466 4.629950 5.200450 5.930456 44 H 11.464968 6.865112 4.777784 5.186223 7.124152 45 H 4.587562 6.826817 5.993539 7.001184 6.635716 46 H 4.601497 5.589829 4.455458 5.929169 3.817591 47 H 2.673790 8.951774 7.780593 9.068244 8.134878 48 H 2.673132 8.066132 6.689301 8.290396 6.069870 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799588 0.000000 39 H 3.088050 4.628129 2.393976 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457555 6.227718 4.728974 2.502537 4.297242 42 H 6.207344 6.992176 4.582391 5.347775 4.209554 43 H 6.843345 5.656727 6.599106 8.271672 9.361425 44 H 7.147114 8.296636 3.769568 4.603986 6.602417 45 H 7.950033 6.661778 7.479949 9.248999 11.194642 46 H 5.529020 4.944554 4.338279 5.922153 9.465322 47 H 9.687221 8.461176 8.854951 10.690881 13.299181 48 H 7.836146 7.198807 6.441519 8.002403 11.899783 41 42 43 44 45 41 H 0.000000 42 H 6.129699 0.000000 43 H 10.430329 7.506899 0.000000 44 H 5.508088 4.168238 9.338733 0.000000 45 H 11.601066 9.305311 2.268876 10.390896 0.000000 46 H 8.400471 8.012773 4.772830 7.647742 4.294946 47 H 13.148232 11.264276 4.704689 11.663005 2.461864 48 H 10.447011 10.245296 6.322078 9.321141 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872029389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1446 731. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000602 -0.000003150 -0.000001831 2 9 0.000000401 -0.000002439 -0.000000317 3 9 -0.000000216 0.000001269 0.000000207 4 8 -0.000000249 0.000001420 0.000000612 5 7 -0.000000088 -0.000001160 0.000002768 6 7 0.000000318 -0.000000185 -0.000001419 7 7 -0.000000461 0.000000332 0.000003936 8 7 -0.000000146 -0.000001101 0.000005113 9 7 -0.000000279 0.000002805 -0.000000628 10 6 0.000000034 0.000000070 0.000000169 11 6 0.000000177 -0.000000462 -0.000001586 12 6 0.000000214 -0.000001417 0.000001399 13 6 -0.000000049 0.000000297 0.000000434 14 6 -0.000000014 0.000001073 -0.000002719 15 6 -0.000000056 -0.000001129 -0.000001725 16 6 0.000000261 -0.000000855 -0.000000134 17 6 -0.000000421 0.000001930 0.000000342 18 6 0.000000748 -0.000001092 -0.000001284 19 6 -0.000000073 -0.000000614 -0.000000227 20 6 -0.000000338 0.000002266 0.000000451 21 6 0.000000146 -0.000002005 0.000003843 22 6 0.000000497 -0.000002674 -0.000002149 23 6 -0.000000137 0.000000936 0.000000425 24 6 -0.000000074 -0.000000340 -0.000001392 25 6 -0.000000097 -0.000000056 0.000004936 26 6 0.000000048 -0.000001143 -0.000001788 27 6 -0.000000089 0.000001276 -0.000000580 28 6 0.000000282 -0.000000292 -0.000001686 29 6 -0.000000314 0.000002141 -0.000000591 30 6 -0.000000122 0.000001272 -0.000000857 31 6 -0.000000458 0.000002007 -0.000000699 32 1 0.000000340 -0.000001432 -0.000002024 33 1 0.000000105 -0.000001409 0.000001611 34 1 0.000000325 -0.000002620 0.000000937 35 1 -0.000000147 0.000002011 -0.000002443 36 1 -0.000000079 0.000001475 -0.000002802 37 1 0.000000166 0.000000641 -0.000004047 38 1 -0.000000342 0.000001538 0.000001831 39 1 -0.000000497 0.000002901 0.000000646 40 1 0.000000305 -0.000001607 -0.000000257 41 1 -0.000000578 0.000003470 0.000000711 42 1 0.000000244 -0.000003208 0.000003295 43 1 0.000000675 -0.000003732 -0.000001914 44 1 -0.000000567 0.000001039 0.000006068 45 1 0.000000525 -0.000002430 -0.000002107 46 1 -0.000000265 0.000001997 -0.000000570 47 1 0.000000251 -0.000001021 -0.000001766 48 1 -0.000000511 0.000003407 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006068 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000065 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= 1.36D-11 DEPred=-2.89D-11 R=-4.72D-01 Trust test=-4.72D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-7.41592479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45508 0.54492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -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 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.900421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554388 2.612620 2 9 0 -3.554112 -0.918775 1.742597 3 9 0 -6.940535 -0.985278 -1.485675 4 8 0 -0.784110 0.303330 -1.225310 5 7 0 -2.199483 2.004265 0.782268 6 7 0 1.568153 -1.038737 0.239116 7 7 0 -1.991296 2.741574 -0.328044 8 7 0 -3.824380 3.467272 0.764443 9 7 0 8.693703 0.786758 -1.728518 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540054 0.288632 12 6 0 -1.384172 0.833178 1.043671 13 6 0 -2.976522 -0.397995 -0.489641 14 6 0 -0.782416 -2.491859 -0.907155 15 6 0 0.497505 -1.352345 0.898678 16 6 0 -3.934371 -0.761377 0.455041 17 6 0 -3.421648 -0.240889 -1.802850 18 6 0 2.667402 -0.934165 1.067757 19 6 0 -5.270291 -0.964697 0.156671 20 6 0 -4.753931 -0.436081 -2.156037 21 6 0 -3.301393 2.439505 1.411885 22 6 0 2.413736 -1.176014 2.390431 23 6 0 -5.653372 -0.794674 -1.165189 24 6 0 3.972002 -0.574265 0.481007 25 6 0 -2.989412 3.607826 -0.293987 26 6 0 5.156440 -0.667241 1.223923 27 6 0 4.031453 -0.129868 -0.846057 28 6 0 6.373269 -0.316050 0.661473 29 6 0 5.243964 0.222319 -1.419652 30 6 0 6.418306 0.131018 -0.664603 31 6 0 7.678723 0.494257 -1.254024 32 1 0 -1.521190 -1.971806 1.054347 33 1 0 -0.339217 1.142133 1.125837 34 1 0 -1.713632 0.407234 1.991267 35 1 0 -0.121852 -2.072995 -1.666961 36 1 0 -1.771668 -2.649983 -1.342629 37 1 0 -0.383961 -3.456937 -0.587184 38 1 0 -1.023635 1.239245 -1.343977 39 1 0 -2.696353 0.033158 -2.559912 40 1 0 -5.980227 -1.242362 0.925469 41 1 0 -5.096619 -0.315119 -3.176450 42 1 0 -3.668973 1.986787 2.322314 43 1 0 3.092685 -1.145345 3.229624 44 1 0 -3.111398 4.364572 -1.055475 45 1 0 5.134137 -1.028000 2.246481 46 1 0 3.114010 -0.062562 -1.418703 47 1 0 7.287998 -0.391149 1.238473 48 1 0 5.287313 0.568473 -2.446202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974391 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339704 8.681909 3.078771 4.873393 7 N 5.886105 4.486435 6.302738 2.864859 1.348984 8 N 7.043132 4.501915 5.882062 4.817976 2.186549 9 N 9.345893 12.843927 15.736216 9.503466 11.244905 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953738 4.144644 6.366074 2.813237 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324638 5.692315 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595011 21 C 5.818006 3.383974 5.776534 4.225489 1.341662 22 C 1.715563 6.008416 10.127338 5.048590 5.829421 23 C 7.477919 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638893 11.095956 5.128576 6.695282 25 C 7.008510 4.995665 6.174796 4.080492 2.086557 26 C 4.699586 8.729605 12.400802 6.498530 7.838470 27 C 4.972454 8.053837 11.023854 4.849860 6.784580 28 C 6.074763 10.004248 13.502425 7.427762 8.882034 29 C 6.290038 9.418494 12.244373 6.031750 7.964212 30 C 6.756563 10.312410 13.430522 7.226264 8.936933 31 C 8.190394 11.711233 14.695761 8.465035 10.198312 32 H 2.790084 2.390677 6.065827 3.303992 4.042678 33 H 3.267963 3.868240 7.411024 2.535629 2.078918 34 H 3.213931 2.281995 6.430298 3.349802 2.061125 35 H 4.399211 4.973703 6.907275 2.506105 5.190310 36 H 4.819707 3.961415 5.432209 3.116262 5.134222 37 H 3.893098 4.681880 7.064350 3.834961 5.915762 38 H 5.159790 4.537323 6.322838 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950561 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674313 2.965056 5.834129 4.872586 2.128720 43 H 2.451872 6.814873 11.087163 6.080678 6.626963 44 H 7.964915 5.994910 6.593046 4.683887 3.127289 45 H 4.425597 8.703533 12.638375 6.989379 8.069729 46 H 4.903155 7.429049 10.097018 3.920028 6.111404 47 H 6.776310 10.866640 14.499143 8.468262 9.795837 48 H 7.116034 9.895895 12.363537 6.198634 8.278685 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952253 13.042332 0.000000 10 C 3.211715 2.970011 4.411938 10.371307 0.000000 11 C 2.487817 4.469243 5.834308 10.045474 1.555652 12 C 3.587144 2.427380 3.601532 10.452309 1.547717 13 C 4.647119 3.294491 4.151130 11.795449 1.531810 14 C 2.991768 5.402368 6.896305 10.060855 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513740 4.081597 4.241380 12.908637 2.561756 17 C 5.450166 3.621608 4.528095 12.159084 2.551089 18 C 1.380554 6.096128 7.849069 6.862728 4.403864 19 C 6.839342 4.972243 4.701318 14.199108 3.854723 20 C 6.787393 4.590338 4.962805 13.509884 3.842218 21 C 6.098035 2.198852 1.322498 12.509038 3.526193 22 C 2.315602 6.491680 7.944686 7.762487 4.759478 23 C 7.360847 5.159134 5.023234 14.444959 4.320940 24 C 2.460231 6.870973 8.786235 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104193 4.072654 26 C 3.739473 8.069619 9.897497 4.831486 6.813942 27 C 2.841036 6.692310 8.789040 4.832755 5.585351 28 C 4.877478 8.960700 10.877323 3.508941 7.919119 29 C 4.225323 7.738684 9.875973 3.509230 6.886094 30 C 5.070406 8.811905 10.866710 2.596025 7.949334 31 C 6.474458 9.970814 12.051324 1.157967 9.279334 32 H 3.328552 4.934365 5.913739 10.940661 2.140959 33 H 3.029939 2.720541 4.205144 9.479836 2.159224 34 H 3.991363 3.302339 3.914612 11.058638 2.200556 35 H 2.749352 5.335503 7.093307 9.268009 2.809225 36 H 4.031431 5.490583 6.787797 11.021982 2.768254 37 H 3.215776 6.408761 7.849080 10.085415 3.494241 38 H 3.796413 2.055597 4.153759 9.735465 1.936663 39 H 5.212440 3.579645 4.910898 11.445196 2.724058 40 H 7.582255 5.775345 5.182109 15.049425 4.715371 41 H 7.523889 5.205749 5.608539 13.909840 4.717778 42 H 6.396953 3.226252 2.154750 13.064650 3.916321 43 H 3.358377 7.322022 8.671744 7.725775 5.769954 44 H 7.264290 2.101882 2.150719 12.353710 4.910881 45 H 4.092171 8.462249 10.132074 5.635999 7.099726 46 H 2.467987 5.925948 8.084993 5.652460 4.800940 47 H 5.842492 9.918327 11.772725 3.488053 8.900773 48 H 4.860680 7.885880 10.086339 3.488009 7.220017 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493060 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420332 5.879358 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431143 6.003461 5.391951 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566515 7.018206 5.311182 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158895 6.712925 8.315881 6.568161 4.720257 27 C 5.223220 5.816143 7.022153 5.362468 4.126419 28 C 7.353571 7.851413 9.420741 7.641895 5.971161 29 C 6.586490 7.097414 8.296150 6.629228 5.512086 30 C 7.536130 8.018098 9.411337 7.667380 6.300801 31 C 8.920026 9.355765 10.719825 8.979314 7.721007 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897963 4.203897 3.029686 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426038 5.651282 6.478721 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751501 6.230566 5.525947 43 H 4.949067 5.360522 7.157286 5.826015 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334236 6.884699 8.582894 6.862500 4.839434 46 H 4.577707 5.205697 6.170110 4.620098 3.725573 47 H 8.291234 8.760334 10.408977 8.610940 6.866597 48 H 7.057950 7.533790 8.547115 6.969642 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400273 4.187301 6.864881 4.128039 4.807174 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532541 4.156453 7.381299 5.129665 4.788940 26 C 9.123754 9.106412 2.508176 10.485429 10.473444 27 C 8.096049 7.515084 2.483991 9.392807 8.887788 28 C 10.319320 10.100442 3.778965 11.672533 11.478996 29 C 9.419340 8.686440 3.763419 10.697819 10.046574 30 C 10.451215 9.912549 4.266728 11.768533 11.285604 31 C 11.805146 11.138218 5.704769 13.107081 12.500002 32 H 2.765456 3.843356 4.315227 3.984451 4.807872 33 H 4.122918 4.471167 3.654333 5.449174 5.722862 34 H 2.942333 4.211022 4.673937 4.230574 5.211020 35 H 4.556154 3.776736 4.068852 5.573184 4.937088 36 H 3.387585 2.956006 5.334730 4.162746 3.802221 37 H 4.577956 4.587848 4.291158 5.535413 5.539269 38 H 3.963753 2.855140 4.915682 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333099 4.694750 7.089114 3.995683 5.206059 43 H 7.564738 8.281327 2.213398 8.911512 9.543468 44 H 5.406875 4.676012 8.122762 5.876327 5.191861 45 H 9.247604 9.498320 2.735502 10.612418 10.840038 46 H 7.326591 6.549366 2.672384 8.578587 7.911237 47 H 11.255772 11.134125 4.655525 12.617839 12.511306 48 H 9.758339 8.770119 4.633547 10.981282 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757418 8.824177 0.000000 24 C 7.927902 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218974 8.157928 0.000000 26 C 9.012333 3.023577 11.071411 1.401236 9.323902 27 C 8.091391 3.766468 9.712860 1.400757 7.972934 28 C 10.087382 4.405307 12.173983 2.421843 10.196543 29 C 9.271280 4.947955 10.947646 2.421763 8.973140 30 C 10.203601 5.203667 12.117463 2.791818 10.036469 31 C 11.465340 6.617549 13.394551 4.229876 11.154599 32 H 4.770390 4.231081 4.836001 5.697104 5.925030 33 H 3.246457 3.814676 6.102480 4.684916 3.888325 34 H 2.643254 4.438601 5.189350 5.964115 4.134463 35 H 6.320715 4.867876 5.699439 4.860000 6.509968 36 H 5.985841 5.798787 4.305959 6.373696 6.460861 37 H 6.875734 4.679307 5.931983 5.331533 7.535597 38 H 3.771416 5.620925 5.059966 5.619233 3.252220 39 H 4.683134 7.216717 3.372613 7.354122 4.242470 40 H 4.579180 8.521099 2.162894 9.984526 5.827210 41 H 5.644786 9.388117 2.141289 9.781822 5.304566 42 H 1.081180 6.856187 4.882319 8.266433 3.151920 43 H 7.552454 1.079888 9.794431 2.941807 8.485303 44 H 3.135258 8.549822 5.752521 8.770829 1.080467 45 H 9.158510 2.728225 11.316549 2.161789 9.692105 46 H 7.445130 4.029847 8.801548 2.146367 7.210304 47 H 10.962567 5.069660 13.168883 3.406335 11.133974 48 H 9.599556 5.890136 11.099449 3.406530 9.076005 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151106 8.075788 7.530083 8.391201 33 H 5.786684 4.960757 6.884722 6.204634 7.063437 34 H 6.995799 6.429999 8.227360 7.750916 8.559110 35 H 6.180107 4.658279 7.120045 5.841370 6.973956 36 H 7.649650 6.346162 8.706530 7.581236 8.675792 37 H 6.462087 5.534644 7.555427 6.775210 7.690921 38 H 6.958602 5.260828 7.820164 6.350013 7.554615 39 H 8.744960 6.944584 9.631060 8.024002 9.310144 40 H 11.155500 10.227887 12.390988 11.559729 12.575298 41 H 11.162997 9.422672 12.094957 10.502516 11.794148 42 H 9.281070 8.591587 10.435903 9.826296 10.682638 43 H 2.917277 4.303911 4.247982 5.302289 5.277676 44 H 9.943437 8.441810 10.715178 9.332896 10.435086 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388733 3.331484 0.000000 34 H 9.937597 2.564115 1.782712 0.000000 35 H 8.222546 3.061683 4.264272 4.697652 0.000000 36 H 9.960120 2.503629 4.746091 4.523805 1.777639 37 H 9.003527 2.488680 4.907942 4.832003 1.774800 38 H 8.734652 4.038609 2.564730 3.506022 3.447965 39 H 10.467099 4.296947 4.513386 4.671071 3.444024 40 H 13.940335 4.520145 6.127557 4.696905 6.459970 41 H 12.944504 5.781691 6.577699 6.218657 5.487896 42 H 11.991166 4.678801 3.637619 2.535338 6.706580 43 H 6.619905 5.167467 4.629950 5.200454 5.930458 44 H 11.464967 6.865114 4.777784 5.186223 7.124154 45 H 4.587562 6.826809 5.993574 7.001212 6.635696 46 H 4.601496 5.589836 4.455418 5.929143 3.817627 47 H 2.673790 8.951769 7.780620 9.068267 8.134865 48 H 2.673132 8.066137 6.689274 8.290378 6.069896 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088052 4.628128 2.393977 0.000000 40 H 4.983737 6.205695 5.989704 4.955669 0.000000 41 H 4.457554 6.227718 4.728975 2.502537 4.297242 42 H 6.207351 6.992183 4.582393 5.347783 4.209569 43 H 6.843345 5.656726 6.599105 8.271672 9.361425 44 H 7.147119 8.296638 3.769570 4.603992 6.602426 45 H 7.950011 6.661742 7.479970 9.249002 11.194646 46 H 5.529049 4.944594 4.338248 5.922148 9.465317 47 H 9.687207 8.461149 8.854969 10.690886 13.299185 48 H 7.836169 7.198835 6.441499 8.002401 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129710 0.000000 43 H 10.430329 7.506897 0.000000 44 H 5.508098 4.168238 9.338732 0.000000 45 H 11.601067 9.305345 2.268890 10.390938 0.000000 46 H 8.400470 8.012734 4.772821 7.647689 4.294946 47 H 13.148235 11.264303 4.704694 11.663040 2.461865 48 H 10.447012 10.245264 6.322069 9.321096 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868282834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000634 -0.000003159 -0.000001919 2 9 0.000000399 -0.000002424 -0.000000333 3 9 -0.000000218 0.000001264 0.000000230 4 8 -0.000000262 0.000001420 0.000000631 5 7 -0.000000027 -0.000001116 0.000002946 6 7 0.000000138 -0.000000190 -0.000001483 7 7 -0.000000291 0.000000221 0.000003880 8 7 -0.000000160 -0.000001228 0.000005103 9 7 -0.000000408 0.000002752 -0.000000581 10 6 -0.000000021 0.000000019 0.000000177 11 6 0.000000159 -0.000000446 -0.000001623 12 6 0.000000124 -0.000001386 0.000001400 13 6 -0.000000071 0.000000343 0.000000188 14 6 0.000000011 0.000001026 -0.000002788 15 6 0.000000268 -0.000001081 -0.000001632 16 6 0.000000152 -0.000000876 -0.000000074 17 6 -0.000000329 0.000001921 0.000000478 18 6 0.000000281 -0.000001125 -0.000001512 19 6 0.000000094 -0.000000616 -0.000000065 20 6 -0.000000377 0.000002253 0.000000489 21 6 0.000000118 -0.000002042 0.000003745 22 6 0.000000532 -0.000002763 -0.000001796 23 6 -0.000000156 0.000000972 0.000000221 24 6 0.000000151 -0.000000307 -0.000001342 25 6 -0.000000280 0.000000083 0.000005057 26 6 0.000000247 -0.000001137 -0.000001690 27 6 -0.000000178 0.000001313 -0.000000792 28 6 0.000000128 -0.000000371 -0.000001431 29 6 -0.000000336 0.000002122 -0.000000651 30 6 -0.000000146 0.000001280 -0.000000954 31 6 -0.000000194 0.000002121 -0.000000792 32 1 0.000000346 -0.000001430 -0.000002005 33 1 0.000000125 -0.000001428 0.000001575 34 1 0.000000347 -0.000002593 0.000000938 35 1 -0.000000163 0.000002009 -0.000002402 36 1 -0.000000057 0.000001486 -0.000002789 37 1 0.000000150 0.000000667 -0.000004042 38 1 -0.000000351 0.000001542 0.000001821 39 1 -0.000000498 0.000002902 0.000000668 40 1 0.000000268 -0.000001611 -0.000000265 41 1 -0.000000587 0.000003474 0.000000700 42 1 0.000000282 -0.000003142 0.000003244 43 1 0.000000691 -0.000003737 -0.000001895 44 1 -0.000000545 0.000001042 0.000006039 45 1 0.000000507 -0.000002371 -0.000002143 46 1 -0.000000266 0.000001950 -0.000000561 47 1 0.000000278 -0.000000979 -0.000001756 48 1 -0.000000509 0.000003377 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006039 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000010 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 5.41D-11 DEPred=-2.90D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.66877488D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 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2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 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0.00000 0.00000 0.00000 0.02160 D103 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.461803D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554387 2.612621 2 9 0 -3.554112 -0.918774 1.742597 3 9 0 -6.940535 -0.985279 -1.485675 4 8 0 -0.784110 0.303330 -1.225310 5 7 0 -2.199484 2.004265 0.782267 6 7 0 1.568153 -1.038737 0.239116 7 7 0 -1.991296 2.741574 -0.328044 8 7 0 -3.824380 3.467273 0.764443 9 7 0 8.693704 0.786757 -1.728519 10 6 0 -1.506140 -0.181078 -0.119013 11 6 0 -0.868127 -1.540054 0.288633 12 6 0 -1.384172 0.833179 1.043671 13 6 0 -2.976522 -0.397995 -0.489641 14 6 0 -0.782416 -2.491859 -0.907154 15 6 0 0.497505 -1.352345 0.898678 16 6 0 -3.934371 -0.761378 0.455041 17 6 0 -3.421648 -0.240889 -1.802850 18 6 0 2.667403 -0.934164 1.067757 19 6 0 -5.270291 -0.964697 0.156671 20 6 0 -4.753931 -0.436082 -2.156037 21 6 0 -3.301394 2.439505 1.411884 22 6 0 2.413736 -1.176013 2.390431 23 6 0 -5.653372 -0.794675 -1.165189 24 6 0 3.972002 -0.574265 0.481007 25 6 0 -2.989412 3.607826 -0.293987 26 6 0 5.156441 -0.667243 1.223923 27 6 0 4.031453 -0.129867 -0.846056 28 6 0 6.373269 -0.316053 0.661473 29 6 0 5.243964 0.222321 -1.419651 30 6 0 6.418306 0.131018 -0.664603 31 6 0 7.678723 0.494256 -1.254024 32 1 0 -1.521190 -1.971806 1.054347 33 1 0 -0.339218 1.142134 1.125837 34 1 0 -1.713633 0.407235 1.991267 35 1 0 -0.121852 -2.072994 -1.666961 36 1 0 -1.771668 -2.649983 -1.342629 37 1 0 -0.383961 -3.456937 -0.587184 38 1 0 -1.023636 1.239245 -1.343977 39 1 0 -2.696353 0.033158 -2.559912 40 1 0 -5.980227 -1.242362 0.925469 41 1 0 -5.096619 -0.315120 -3.176450 42 1 0 -3.668974 1.986788 2.322313 43 1 0 3.092685 -1.145345 3.229624 44 1 0 -3.111398 4.364572 -1.055475 45 1 0 5.134137 -1.028004 2.246480 46 1 0 3.114010 -0.062558 -1.418702 47 1 0 7.287999 -0.391152 1.238472 48 1 0 5.287313 0.568476 -2.446201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974391 3.361757 6.046363 2.987780 0.000000 6 N 2.561299 5.339705 8.681909 3.078771 4.873393 7 N 5.886105 4.486435 6.302738 2.864859 1.348984 8 N 7.043133 4.501915 5.882063 4.817976 2.186549 9 N 9.345893 12.843927 15.736217 9.503467 11.244906 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350597 2.386869 3.818165 12 C 3.569194 2.875148 6.370051 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953738 4.144644 6.366074 2.813237 5.007729 15 C 1.744948 4.161224 7.819484 2.982469 4.307450 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218362 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258026 9.941584 4.324638 5.692315 19 C 6.533483 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595011 21 C 5.818006 3.383974 5.776535 4.225489 1.341662 22 C 1.715563 6.008417 10.127338 5.048590 5.829422 23 C 7.477919 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638893 11.095956 5.128577 6.695283 25 C 7.008510 4.995665 6.174797 4.080492 2.086557 26 C 4.699586 8.729606 12.400802 6.498531 7.838471 27 C 4.972454 8.053837 11.023854 4.849860 6.784580 28 C 6.074763 10.004249 13.502425 7.427763 8.882035 29 C 6.290038 9.418495 12.244373 6.031750 7.964212 30 C 6.756563 10.312410 13.430522 7.226264 8.936934 31 C 8.190394 11.711233 14.695762 8.465036 10.198313 32 H 2.790084 2.390677 6.065827 3.303992 4.042678 33 H 3.267963 3.868240 7.411024 2.535629 2.078918 34 H 3.213931 2.281995 6.430298 3.349802 2.061125 35 H 4.399211 4.973703 6.907274 2.506104 5.190310 36 H 4.819707 3.961415 5.432208 3.116262 5.134222 37 H 3.893098 4.681880 7.064350 3.834961 5.915762 38 H 5.159790 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911816 40 H 6.950561 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426268 42 H 5.674314 2.965056 5.834130 4.872587 2.128720 43 H 2.451872 6.814873 11.087163 6.080678 6.626964 44 H 7.964915 5.994911 6.593047 4.683887 3.127289 45 H 4.425597 8.703534 12.638375 6.989380 8.069731 46 H 4.903155 7.429049 10.097018 3.920028 6.111402 47 H 6.776310 10.866641 14.499143 8.468263 9.795839 48 H 7.116034 9.895895 12.363537 6.198634 8.278685 6 7 8 9 10 6 N 0.000000 7 N 5.223227 0.000000 8 N 7.046950 2.253966 0.000000 9 N 7.614295 10.952254 13.042333 0.000000 10 C 3.211715 2.970011 4.411938 10.371308 0.000000 11 C 2.487817 4.469243 5.834308 10.045475 1.555652 12 C 3.587144 2.427380 3.601532 10.452310 1.547717 13 C 4.647119 3.294492 4.151130 11.795450 1.531810 14 C 2.991768 5.402367 6.896305 10.060855 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513740 4.081597 4.241381 12.908638 2.561756 17 C 5.450166 3.621608 4.528095 12.159085 2.551089 18 C 1.380554 6.096129 7.849070 6.862728 4.403864 19 C 6.839342 4.972243 4.701319 14.199108 3.854723 20 C 6.787393 4.590338 4.962806 13.509885 3.842218 21 C 6.098036 2.198853 1.322498 12.509040 3.526193 22 C 2.315602 6.491680 7.944686 7.762487 4.759479 23 C 7.360847 5.159135 5.023235 14.444960 4.320940 24 C 2.460231 6.870974 8.786236 5.387843 5.524913 25 C 6.530402 1.322040 1.355434 12.104194 4.072654 26 C 3.739473 8.069620 9.897499 4.831486 6.813943 27 C 2.841036 6.692310 8.789040 4.832756 5.585351 28 C 4.877478 8.960702 10.877325 3.508941 7.919120 29 C 4.225323 7.738684 9.875973 3.509230 6.886094 30 C 5.070406 8.811906 10.866711 2.596025 7.949335 31 C 6.474458 9.970815 12.051325 1.157967 9.279334 32 H 3.328552 4.934364 5.913739 10.940661 2.140959 33 H 3.029940 2.720541 4.205144 9.479837 2.159224 34 H 3.991364 3.302339 3.914612 11.058639 2.200556 35 H 2.749352 5.335503 7.093307 9.268009 2.809225 36 H 4.031431 5.490583 6.787797 11.021982 2.768254 37 H 3.215776 6.408761 7.849080 10.085414 3.494241 38 H 3.796414 2.055597 4.153759 9.735466 1.936663 39 H 5.212440 3.579645 4.910898 11.445197 2.724058 40 H 7.582255 5.775345 5.182110 15.049426 4.715371 41 H 7.523889 5.205749 5.608540 13.909840 4.717778 42 H 6.396953 3.226252 2.154750 13.064651 3.916321 43 H 3.358377 7.322022 8.671745 7.725775 5.769955 44 H 7.264290 2.101882 2.150719 12.353711 4.910881 45 H 4.092171 8.462251 10.132077 5.635999 7.099727 46 H 2.467987 5.925947 8.084992 5.652460 4.800940 47 H 5.842492 9.918329 11.772727 3.488053 8.900774 48 H 4.860680 7.885880 10.086338 3.488010 7.220017 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887602 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845122 4.493060 17 C 3.547196 3.661640 1.395470 3.582552 4.888083 18 C 3.670709 4.420333 5.879359 4.269419 2.216284 19 C 4.441564 4.372761 2.449539 4.858494 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143973 21 C 4.797851 2.528162 3.431144 6.003461 5.391951 22 C 3.914168 4.502746 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566516 7.018207 5.311182 3.584967 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158895 6.712926 8.315881 6.568160 4.720257 27 C 5.223220 5.816143 7.022153 5.362469 4.126419 28 C 7.353571 7.851414 9.420742 7.641894 5.971161 29 C 6.586490 7.097414 8.296150 6.629229 5.512086 30 C 7.536130 8.018098 9.411338 7.667380 6.300801 31 C 8.920026 9.355766 10.719826 8.979314 7.721008 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640858 34 H 2.721356 1.089914 2.897963 4.203897 3.029687 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687789 3.764324 3.749628 39 H 3.732507 3.917609 2.133169 3.573579 4.907361 40 H 5.160208 5.044359 3.426037 5.651282 6.478721 41 H 5.602447 5.736748 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751501 6.230566 5.525947 43 H 4.949067 5.360523 7.157286 5.826015 3.494441 44 H 6.457825 4.456508 4.797958 7.242706 7.037474 45 H 6.334235 6.884701 8.582894 6.862498 4.839434 46 H 4.577707 5.205696 6.170110 4.620099 3.725573 47 H 8.291234 8.760336 10.408978 8.610939 6.866597 48 H 7.057950 7.533790 8.547115 6.969643 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400274 4.187301 6.864882 4.128040 4.807175 22 C 6.649520 7.246363 1.368322 8.004911 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908630 7.745528 1.475054 9.256220 9.116743 25 C 4.532542 4.156453 7.381299 5.129666 4.788940 26 C 9.123755 9.106412 2.508176 10.485429 10.473444 27 C 8.096049 7.515084 2.483991 9.392807 8.887788 28 C 10.319320 10.100443 3.778965 11.672534 11.478996 29 C 9.419340 8.686440 3.763419 10.697820 10.046574 30 C 10.451215 9.912549 4.266728 11.768533 11.285604 31 C 11.805147 11.138218 5.704769 13.107081 12.500002 32 H 2.765456 3.843356 4.315227 3.984451 4.807872 33 H 4.122917 4.471167 3.654333 5.449174 5.722862 34 H 2.942333 4.211022 4.673938 4.230574 5.211020 35 H 4.556154 3.776736 4.068852 5.573184 4.937088 36 H 3.387585 2.956006 5.334730 4.162745 3.802221 37 H 4.577956 4.587848 4.291157 5.535413 5.539269 38 H 3.963753 2.855140 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547180 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400266 1.083194 42 H 3.333100 4.694751 7.089114 3.995683 5.206059 43 H 7.564738 8.281327 2.213398 8.911512 9.543468 44 H 5.406876 4.676013 8.122762 5.876328 5.191862 45 H 9.247604 9.498320 2.735502 10.612418 10.840038 46 H 7.326591 6.549366 2.672384 8.578587 7.911237 47 H 11.255772 11.134126 4.655525 12.617839 12.511306 48 H 9.758339 8.770119 4.633547 10.981282 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757419 8.824177 0.000000 24 C 7.927902 2.536966 9.767619 0.000000 25 C 2.091005 7.699690 5.218975 8.157928 0.000000 26 C 9.012335 3.023577 11.071411 1.401236 9.323904 27 C 8.091391 3.766468 9.712860 1.400757 7.972933 28 C 10.087384 4.405307 12.173983 2.421843 10.196545 29 C 9.271280 4.947954 10.947646 2.421763 8.973140 30 C 10.203602 5.203667 12.117463 2.791818 10.036469 31 C 11.465341 6.617549 13.394552 4.229876 11.154600 32 H 4.770391 4.231081 4.836001 5.697104 5.925030 33 H 3.246457 3.814677 6.102480 4.684917 3.888325 34 H 2.643254 4.438601 5.189350 5.964115 4.134463 35 H 6.320714 4.867876 5.699438 4.860000 6.509968 36 H 5.985841 5.798787 4.305959 6.373696 6.460861 37 H 6.875734 4.679307 5.931983 5.331533 7.535597 38 H 3.771416 5.620926 5.059966 5.619233 3.252220 39 H 4.683134 7.216717 3.372613 7.354122 4.242470 40 H 4.579181 8.521099 2.162894 9.984526 5.827210 41 H 5.644786 9.388117 2.141289 9.781822 5.304566 42 H 1.081180 6.856188 4.882320 8.266433 3.151920 43 H 7.552455 1.079887 9.794431 2.941807 8.485304 44 H 3.135258 8.549823 5.752521 8.770830 1.080467 45 H 9.158512 2.728225 11.316549 2.161789 9.692107 46 H 7.445129 4.029847 8.801548 2.146367 7.210303 47 H 10.962569 5.069660 13.168884 3.406335 11.133976 48 H 9.599555 5.890136 11.099449 3.406530 9.076004 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805982 6.151106 8.075787 7.530083 8.391201 33 H 5.786685 4.960757 6.884724 6.204634 7.063438 34 H 6.995801 6.429999 8.227361 7.750916 8.559111 35 H 6.180107 4.658279 7.120045 5.841370 6.973956 36 H 7.649649 6.346162 8.706529 7.581236 8.675792 37 H 6.462085 5.534644 7.555425 6.775210 7.690920 38 H 6.958602 5.260828 7.820165 6.350013 7.554616 39 H 8.744961 6.944584 9.631060 8.024002 9.310145 40 H 11.155501 10.227887 12.390989 11.559729 12.575298 41 H 11.162997 9.422672 12.094957 10.502516 11.794148 42 H 9.281071 8.591587 10.435905 9.826296 10.682639 43 H 2.917277 4.303911 4.247982 5.302289 5.277675 44 H 9.943439 8.441810 10.715179 9.332896 10.435087 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388734 3.331484 0.000000 34 H 9.937598 2.564115 1.782712 0.000000 35 H 8.222546 3.061683 4.264272 4.697653 0.000000 36 H 9.960120 2.503629 4.746091 4.523805 1.777639 37 H 9.003526 2.488680 4.907942 4.832003 1.774800 38 H 8.734652 4.038609 2.564730 3.506022 3.447965 39 H 10.467100 4.296947 4.513387 4.671071 3.444023 40 H 13.940336 4.520145 6.127557 4.696905 6.459969 41 H 12.944504 5.781691 6.577700 6.218657 5.487895 42 H 11.991167 4.678801 3.637619 2.535338 6.706580 43 H 6.619905 5.167467 4.629950 5.200454 5.930458 44 H 11.464968 6.865114 4.777784 5.186223 7.124154 45 H 4.587562 6.826809 5.993576 7.001214 6.635695 46 H 4.601497 5.589837 4.455417 5.929143 3.817628 47 H 2.673790 8.951769 7.780622 9.068268 8.134864 48 H 2.673132 8.066138 6.689274 8.290378 6.069896 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088052 4.628128 2.393977 0.000000 40 H 4.983737 6.205695 5.989704 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207352 6.992183 4.582393 5.347783 4.209569 43 H 6.843345 5.656726 6.599106 8.271672 9.361425 44 H 7.147119 8.296638 3.769570 4.603992 6.602426 45 H 7.950010 6.661740 7.479971 9.249003 11.194646 46 H 5.529051 4.944596 4.338247 5.922148 9.465317 47 H 9.687206 8.461147 8.854971 10.690886 13.299185 48 H 7.836170 7.198836 6.441498 8.002401 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129711 0.000000 43 H 10.430329 7.506897 0.000000 44 H 5.508099 4.168238 9.338732 0.000000 45 H 11.601067 9.305347 2.268891 10.390940 0.000000 46 H 8.400470 8.012733 4.772821 7.647687 4.294946 47 H 13.148235 11.264305 4.704694 11.663043 2.461865 48 H 10.447012 10.245263 6.322069 9.321095 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867811627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 1 cycles NFock= 1 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 0.000000583 -0.000003167 -0.000001948 2 9 0.000000411 -0.000002437 -0.000000326 3 9 -0.000000188 0.000001292 0.000000243 4 8 -0.000000266 0.000001417 0.000000617 5 7 0.000000078 -0.000001147 0.000002921 6 7 0.000000319 -0.000000151 -0.000001440 7 7 -0.000000338 0.000000253 0.000003855 8 7 -0.000000135 -0.000001192 0.000005031 9 7 -0.000000356 0.000002788 -0.000000605 10 6 0.000000019 0.000000004 0.000000190 11 6 0.000000162 -0.000000426 -0.000001607 12 6 0.000000127 -0.000001413 0.000001400 13 6 -0.000000023 0.000000341 0.000000218 14 6 0.000000009 0.000001022 -0.000002777 15 6 0.000000066 -0.000001158 -0.000001554 16 6 0.000000092 -0.000000891 -0.000000050 17 6 -0.000000344 0.000001922 0.000000426 18 6 0.000000439 -0.000001092 -0.000001490 19 6 0.000000095 -0.000000606 -0.000000085 20 6 -0.000000419 0.000002252 0.000000495 21 6 0.000000058 -0.000002015 0.000003754 22 6 0.000000566 -0.000002731 -0.000001963 23 6 -0.000000175 0.000000965 0.000000224 24 6 0.000000002 -0.000000320 -0.000001394 25 6 -0.000000296 0.000000068 0.000005113 26 6 0.000000153 -0.000001060 -0.000001737 27 6 -0.000000123 0.000001210 -0.000000698 28 6 0.000000179 -0.000000300 -0.000001411 29 6 -0.000000396 0.000002052 -0.000000659 30 6 -0.000000201 0.000001263 -0.000000922 31 6 -0.000000209 0.000002106 -0.000000782 32 1 0.000000355 -0.000001425 -0.000002013 33 1 0.000000124 -0.000001429 0.000001570 34 1 0.000000346 -0.000002591 0.000000942 35 1 -0.000000150 0.000002012 -0.000002412 36 1 -0.000000062 0.000001488 -0.000002798 37 1 0.000000146 0.000000659 -0.000004042 38 1 -0.000000357 0.000001543 0.000001827 39 1 -0.000000480 0.000002906 0.000000661 40 1 0.000000275 -0.000001605 -0.000000269 41 1 -0.000000581 0.000003480 0.000000702 42 1 0.000000277 -0.000003154 0.000003272 43 1 0.000000692 -0.000003738 -0.000001878 44 1 -0.000000542 0.000001022 0.000006058 45 1 0.000000522 -0.000002354 -0.000002096 46 1 -0.000000235 0.000001929 -0.000000579 47 1 0.000000275 -0.000000947 -0.000001753 48 1 -0.000000491 0.000003355 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000067 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 Trust test= 0.00D+00 RLast= 3.62D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.03900020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00001 0.00001 -3.13742 D3 -0.00624 -0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81804 -0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 0.00000 0.00000 -0.00001 -0.00001 3.02887 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 1.05646 0.00000 0.00000 -0.00000 -0.00000 1.05646 D12 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D13 1.96553 0.00000 0.00000 -0.00002 -0.00002 1.96551 D14 -2.24082 0.00000 0.00000 -0.00002 -0.00002 -2.24084 D15 -0.17106 -0.00000 0.00000 -0.00002 -0.00002 -0.17107 D16 -0.02011 -0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 0.00001 0.00001 -3.01892 D19 0.12948 -0.00000 0.00000 0.00001 0.00001 0.12950 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00001 -0.00001 3.13942 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 -0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 0.00001 0.00001 -0.92497 D31 1.22747 0.00000 0.00000 0.00001 0.00001 1.22747 D32 -3.00605 -0.00000 0.00000 0.00001 0.00001 -3.00604 D33 -2.99102 -0.00000 0.00000 0.00001 0.00001 -2.99102 D34 -0.83858 0.00000 0.00000 0.00001 0.00001 -0.83857 D35 1.21109 -0.00000 0.00000 0.00001 0.00001 1.21109 D36 1.16896 0.00000 0.00000 0.00001 0.00001 1.16896 D37 -2.96179 0.00000 0.00000 0.00001 0.00001 -2.96178 D38 -0.91212 -0.00000 0.00000 0.00001 0.00001 -0.91211 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10201 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95609 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10697 -0.00000 0.00000 0.00001 0.00001 1.10698 D55 -0.99398 -0.00000 0.00000 0.00001 0.00001 -0.99398 D56 -3.08675 -0.00000 0.00000 0.00001 0.00001 -3.08675 D57 -1.06129 0.00000 0.00000 0.00001 0.00001 -1.06128 D58 3.12094 0.00000 0.00000 0.00001 0.00001 3.12094 D59 1.02817 0.00000 0.00000 0.00001 0.00001 1.02817 D60 -3.12774 -0.00000 0.00000 0.00001 0.00001 -3.12773 D61 1.05449 -0.00000 0.00000 0.00001 0.00001 1.05450 D62 -1.03828 -0.00000 0.00000 0.00001 0.00001 -1.03827 D63 1.86203 -0.00000 0.00000 -0.00000 -0.00000 1.86203 D64 -1.28189 -0.00000 0.00000 0.00000 0.00000 -1.28189 D65 -2.25748 -0.00000 0.00000 -0.00000 -0.00000 -2.25748 D66 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0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00001 -0.00001 -3.12638 D87 3.13878 -0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00001 -0.00001 0.00708 D89 -2.95581 -0.00000 0.00000 -0.00009 -0.00009 -2.95591 D90 0.18589 -0.00000 0.00000 -0.00009 -0.00009 0.18580 D91 0.19423 -0.00000 0.00000 -0.00010 -0.00010 0.19413 D92 -2.94726 -0.00000 0.00000 -0.00010 -0.00010 -2.94735 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 0.00000 0.00000 -0.00001 -0.00001 0.02159 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00820 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12011 D105 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00387 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12404 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-5.071539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554422 2.612606 2 9 0 -3.554105 -0.918787 1.742594 3 9 0 -6.940544 -0.985236 -1.485663 4 8 0 -0.784110 0.303330 -1.225313 5 7 0 -2.199469 2.004255 0.782282 6 7 0 1.568152 -1.038747 0.239109 7 7 0 -1.991282 2.741573 -0.328024 8 7 0 -3.824373 3.467255 0.764462 9 7 0 8.693698 0.786780 -1.728511 10 6 0 -1.506138 -0.181083 -0.119018 11 6 0 -0.868129 -1.540065 0.288616 12 6 0 -1.384161 0.833165 1.043673 13 6 0 -2.976522 -0.397989 -0.489642 14 6 0 -0.782418 -2.491858 -0.907180 15 6 0 0.497503 -1.352364 0.898666 16 6 0 -3.934369 -0.761376 0.455042 17 6 0 -3.421653 -0.240868 -1.802847 18 6 0 2.667399 -0.934177 1.067752 19 6 0 -5.270291 -0.964683 0.156675 20 6 0 -4.753939 -0.436047 -2.156030 21 6 0 -3.301384 2.439486 1.411898 22 6 0 2.413731 -1.176040 2.390423 23 6 0 -5.653378 -0.794645 -1.165181 24 6 0 3.971999 -0.574270 0.481006 25 6 0 -2.989402 3.607821 -0.293963 26 6 0 5.156424 -0.667143 1.223956 27 6 0 4.031463 -0.129968 -0.846089 28 6 0 6.373251 -0.315947 0.661508 29 6 0 5.243973 0.222224 -1.419683 30 6 0 6.418302 0.131025 -0.664601 31 6 0 7.678718 0.494273 -1.254019 32 1 0 -1.521193 -1.971822 1.054325 33 1 0 -0.339205 1.142115 1.125835 34 1 0 -1.713617 0.407216 1.991269 35 1 0 -0.121847 -2.072990 -1.666980 36 1 0 -1.771668 -2.649971 -1.342662 37 1 0 -0.383971 -3.456942 -0.587218 38 1 0 -1.023632 1.239247 -1.343972 39 1 0 -2.696360 0.033183 -2.559909 40 1 0 -5.980226 -1.242350 0.925474 41 1 0 -5.096631 -0.315072 -3.176441 42 1 0 -3.668965 1.986761 2.322323 43 1 0 3.092678 -1.145384 3.229618 44 1 0 -3.111388 4.364572 -1.055447 45 1 0 5.134112 -1.027820 2.246543 46 1 0 3.114031 -0.062738 -1.418761 47 1 0 7.287970 -0.390964 1.238536 48 1 0 5.287333 0.568304 -2.446257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441997 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533259 4.239683 6.295225 0.000000 5 N 4.974387 3.361757 6.046356 2.987779 0.000000 6 N 2.561298 5.339698 8.681913 3.078773 4.873384 7 N 5.886103 4.486436 6.302732 2.864859 1.348984 8 N 7.043129 4.501906 5.882028 4.817969 2.186550 9 N 9.345895 12.843916 15.736217 9.503461 11.244884 10 C 3.802843 2.864258 5.661020 1.407079 2.463484 11 C 2.834860 3.116810 6.350600 2.386869 3.818164 12 C 3.569190 2.875149 6.370048 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827080 14 C 3.953738 4.144648 6.366087 2.813234 5.007729 15 C 1.744947 4.161218 7.819485 2.982473 4.307447 16 C 5.222678 1.351728 3.585182 3.725765 3.281109 17 C 6.218361 3.612100 3.610718 2.754329 3.635547 18 C 2.535283 6.258016 9.941585 4.324638 5.692301 19 C 6.533476 2.337207 2.342529 4.862466 4.316935 20 C 7.371676 4.107543 2.352072 4.143966 4.595005 21 C 5.818001 3.383965 5.776509 4.225483 1.341662 22 C 1.715563 6.008404 10.127334 5.048591 5.829409 23 C 7.477915 3.588525 1.340086 4.991887 4.853446 24 C 3.981458 7.638883 11.095957 5.128575 6.695265 25 C 7.008507 4.995661 6.174775 4.080488 2.086557 26 C 4.699585 8.729583 12.400800 6.498514 7.838406 27 C 4.972457 8.053841 11.023859 4.849876 6.784616 28 C 6.074763 10.004227 13.502423 7.427747 8.881974 29 C 6.290041 9.418496 12.244377 6.031762 7.964240 30 C 6.756566 10.312400 13.430523 7.226260 8.936915 31 C 8.190397 11.711223 14.695762 8.465031 10.198292 32 H 2.790084 2.390675 6.065827 3.303992 4.042680 33 H 3.267964 3.868242 7.411021 2.535626 2.078918 34 H 3.213922 2.281999 6.430299 3.349802 2.061126 35 H 4.399208 4.973708 6.907295 2.506104 5.190311 36 H 4.819709 3.961424 5.432225 3.116252 5.134221 37 H 3.893101 4.681880 7.064360 3.834961 5.915762 38 H 5.159792 4.537322 6.322836 0.973340 2.547310 39 H 6.417856 4.489265 4.494917 2.347515 3.911812 40 H 6.950554 2.580396 2.608045 5.832207 4.985487 41 H 8.324262 5.190448 2.589954 4.773589 5.426261 42 H 5.674307 2.965044 5.834102 4.872581 2.128720 43 H 2.451871 6.814859 11.087157 6.080680 6.626953 44 H 7.964913 5.994907 6.593024 4.683883 3.127289 45 H 4.425596 8.703503 12.638373 6.989356 8.069632 46 H 4.903160 7.429066 10.097027 3.920068 6.111493 47 H 6.776309 10.866612 14.499139 8.468239 9.795752 48 H 7.116038 9.895905 12.363543 6.198656 8.278746 6 7 8 9 10 6 N 0.000000 7 N 5.223220 0.000000 8 N 7.046942 2.253966 0.000000 9 N 7.614294 10.952231 13.042314 0.000000 10 C 3.211713 2.970011 4.411930 10.371300 0.000000 11 C 2.487817 4.469244 5.834301 10.045473 1.555651 12 C 3.587134 2.427380 3.601531 10.452291 1.547717 13 C 4.647119 3.294491 4.151114 11.795445 1.531810 14 C 2.991770 5.402367 6.896297 10.060855 2.546498 15 C 1.296017 4.945618 6.474979 8.868799 2.534197 16 C 5.513738 4.081597 4.241363 12.908631 2.561756 17 C 5.450170 3.621604 4.528072 12.159083 2.551089 18 C 1.380554 6.096117 7.849058 6.862729 4.403860 19 C 6.839341 4.972240 4.701293 14.199103 3.854723 20 C 6.787398 4.590333 4.962775 13.509886 3.842218 21 C 6.098026 2.198853 1.322498 12.509021 3.526187 22 C 2.315601 6.491670 7.944677 7.762491 4.759475 23 C 7.360850 5.159129 5.023203 14.444958 4.320940 24 C 2.460230 6.870958 8.786222 5.387844 5.524907 25 C 6.530395 1.322040 1.355434 12.104173 4.072649 26 C 3.739480 8.069553 9.897429 4.831486 6.813924 27 C 2.841027 6.692353 8.789087 4.832756 5.585362 28 C 4.877483 8.960637 10.877259 3.508942 7.919102 29 C 4.225316 7.738718 9.876013 3.509230 6.886101 30 C 5.070406 8.811887 10.866695 2.596025 7.949328 31 C 6.474457 9.970794 12.051307 1.157967 9.279327 32 H 3.328552 4.934366 5.913732 10.940661 2.140959 33 H 3.029927 2.720539 4.205148 9.479814 2.159223 34 H 3.991351 3.302339 3.914613 11.058618 2.200557 35 H 2.749350 5.335504 7.093302 9.268003 2.809228 36 H 4.031431 5.490580 6.787785 11.021979 2.768252 37 H 3.215783 6.408761 7.849071 10.085424 3.494241 38 H 3.796412 2.055597 4.153754 9.735455 1.936663 39 H 5.212446 3.579641 4.910877 11.445197 2.724058 40 H 7.582254 5.775343 5.182086 15.049420 4.715371 41 H 7.523896 5.205742 5.608507 13.909843 4.717778 42 H 6.396943 3.226252 2.154750 13.064633 3.916314 43 H 3.358377 7.322014 8.671737 7.725783 5.769951 44 H 7.264284 2.101882 2.150719 12.353690 4.910877 45 H 4.092185 8.462148 10.131966 5.635999 7.099701 46 H 2.467969 5.926052 8.085096 5.652460 4.800969 47 H 5.842499 9.918236 11.772628 3.488054 8.900749 48 H 4.860669 7.885952 10.086418 3.488010 7.220032 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530747 3.901756 3.061490 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167947 3.064737 1.393537 3.845129 4.493057 17 C 3.547198 3.661639 1.395470 3.582560 4.888086 18 C 3.670710 4.420319 5.879356 4.269422 2.216285 19 C 4.441566 4.372760 2.449539 4.858504 5.828233 20 C 4.721723 4.817095 2.436700 4.643163 6.143977 21 C 4.797845 2.528162 3.431130 6.003454 5.391946 22 C 3.914168 4.502735 6.160760 4.777126 2.434822 23 C 5.056460 5.074940 2.789130 5.164625 6.511824 24 C 4.939292 5.566499 7.018203 5.311184 3.584967 25 C 5.598207 3.473440 4.010608 6.515589 6.179345 26 C 6.158903 6.712873 8.315869 6.568193 4.720263 27 C 5.223210 5.816168 7.022161 5.362434 4.126414 28 C 7.353577 7.851366 9.420729 7.641922 5.971165 29 C 6.586481 7.097431 8.296155 6.629199 5.512082 30 C 7.536129 8.018081 9.411333 7.667380 6.300802 31 C 8.920025 9.355748 10.719821 8.979315 7.721008 32 H 1.095088 2.808353 2.641736 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187523 2.640855 34 H 2.721356 1.089914 2.897966 4.203899 3.029679 35 H 2.159930 4.169750 3.512965 1.090458 2.735952 36 H 2.170102 4.239928 2.692719 1.092365 3.443323 37 H 2.162385 4.697361 4.010989 1.092027 2.722883 38 H 3.227088 2.448619 2.687789 3.764321 3.749630 39 H 3.732510 3.917607 2.133168 3.573586 4.907366 40 H 5.160210 5.044359 3.426038 5.651292 6.478719 41 H 5.602451 5.736745 3.423540 5.338574 6.998343 42 H 4.941573 2.861129 3.751487 6.230559 5.525940 43 H 4.949066 5.360512 7.157282 5.826016 3.494440 44 H 6.457821 4.456507 4.797949 7.242701 7.037472 45 H 6.334253 6.884623 8.582877 6.862557 4.839446 46 H 4.577688 5.205762 6.170130 4.620027 3.725563 47 H 8.291244 8.760269 10.408960 8.610982 6.866603 48 H 7.057935 7.533830 8.547126 6.969592 6.149792 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392056 8.106613 2.427897 0.000000 21 C 3.400258 4.187283 6.864868 4.128019 4.807152 22 C 6.649513 7.246362 1.368322 8.004904 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908624 7.745529 1.475054 9.256216 9.116746 25 C 4.532532 4.156438 7.381288 5.129651 4.788920 26 C 9.123740 9.106407 2.508177 10.485419 10.473443 27 C 8.096054 7.515093 2.483991 9.392812 8.887796 28 C 10.319306 10.100437 3.778965 11.672523 11.478994 29 C 9.419343 8.686446 3.763420 10.697823 10.046580 30 C 10.451210 9.912549 4.266729 11.768529 11.285606 31 C 11.805141 11.138218 5.704771 13.107077 12.500003 32 H 2.765455 3.843356 4.315228 3.984450 4.807872 33 H 4.122918 4.471164 3.654317 5.449173 5.722859 34 H 2.942336 4.211023 4.673919 4.230576 5.211021 35 H 4.556165 3.776752 4.068850 5.573199 4.937108 36 H 3.387596 2.956011 5.334732 4.162760 3.802231 37 H 4.577959 4.587854 4.291168 5.535419 5.539278 38 H 3.963753 2.855138 4.915679 5.014316 4.169082 39 H 3.354686 1.083650 6.547184 3.873073 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333081 4.694733 7.089100 3.995659 5.206036 43 H 7.564729 8.281326 2.213399 8.911502 9.543467 44 H 5.406867 4.675997 8.122752 5.876313 5.191840 45 H 9.247584 9.498314 2.735505 10.612405 10.840036 46 H 7.326608 6.549383 2.672384 8.578599 7.911250 47 H 11.255752 11.134117 4.655526 12.617825 12.511302 48 H 9.758349 8.770130 4.633547 10.981290 10.095548 21 22 23 24 25 21 C 0.000000 22 C 6.833160 0.000000 23 C 4.757395 8.824173 0.000000 24 C 7.927886 2.536967 9.767619 0.000000 25 C 2.091005 7.699682 5.218955 8.157914 0.000000 26 C 9.012268 3.023572 11.071407 1.401236 9.323833 27 C 8.091430 3.766475 9.712865 1.400757 7.972983 28 C 10.087322 4.405305 12.173979 2.421843 10.196477 29 C 9.271312 4.947961 10.947651 2.421763 8.973181 30 C 10.203585 5.203670 12.117463 2.791819 10.036452 31 C 11.465322 6.617552 13.394551 4.229877 11.154581 32 H 4.770385 4.231082 4.836001 5.697105 5.925026 33 H 3.246461 3.814667 6.102478 4.684897 3.888326 34 H 2.643255 4.438583 5.189351 5.964095 4.134464 35 H 6.320710 4.867873 5.699457 4.859997 6.509966 36 H 5.985833 5.798789 4.305973 6.373697 6.460851 37 H 6.875727 4.679315 5.931991 5.331544 7.535592 38 H 3.771412 5.620924 5.059964 5.619227 3.252217 39 H 4.683118 7.216719 3.372613 7.354126 4.242455 40 H 4.579162 8.521091 2.162894 9.984521 5.827197 41 H 5.644763 9.388119 2.141289 9.781827 5.304543 42 H 1.081180 6.856175 4.882294 8.266418 3.151920 43 H 7.552445 1.079887 9.794425 2.941810 8.485297 44 H 3.135258 8.549815 5.752501 8.770816 1.080467 45 H 9.158408 2.728212 11.316544 2.161790 9.691997 46 H 7.445221 4.029857 8.801560 2.146366 7.210414 47 H 10.962478 5.069654 13.168876 3.406335 11.133877 48 H 9.599622 5.890145 11.099457 3.406530 9.076088 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455595 2.455491 1.438058 32 H 6.805992 6.151096 8.075796 7.530075 8.391201 33 H 5.786620 4.960788 6.884665 6.204654 7.063417 34 H 6.995747 6.430016 8.227312 7.750927 8.559091 35 H 6.180134 4.658237 7.120067 5.841334 6.973951 36 H 7.649679 6.346127 8.706554 7.581204 8.675789 37 H 6.462143 5.534602 7.555475 6.775176 7.690930 38 H 6.958568 5.260857 7.820131 6.350035 7.554607 39 H 8.744959 6.944595 9.631057 8.024010 9.310147 40 H 11.155489 10.227891 12.390977 11.559732 12.575293 41 H 11.163000 9.422680 12.094960 10.502523 11.794152 42 H 9.281008 8.591622 10.435846 9.826325 10.682623 43 H 2.917266 4.303926 4.247978 5.302303 5.277683 44 H 9.943367 8.441862 10.715110 9.332941 10.435070 45 H 1.084560 3.403872 2.134142 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156554 48 H 3.874781 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388712 3.331489 0.000000 34 H 9.937577 2.564120 1.782712 0.000000 35 H 8.222541 3.061683 4.264266 4.697652 0.000000 36 H 9.960117 2.503631 4.746088 4.523810 1.777639 37 H 9.003537 2.488678 4.907941 4.832004 1.774801 38 H 8.734642 4.038609 2.564727 3.506022 3.447965 39 H 10.467101 4.296947 4.513383 4.671071 3.444039 40 H 13.940331 4.520145 6.127557 4.696908 6.459984 41 H 12.944508 5.781691 6.577696 6.218658 5.487916 42 H 11.991149 4.678795 3.637625 2.535339 6.706576 43 H 6.619913 5.167466 4.629943 5.200437 5.930454 44 H 11.464949 6.865111 4.777784 5.186223 7.124151 45 H 4.587562 6.826830 5.993480 7.001134 6.635747 46 H 4.601496 5.589818 4.455500 5.929195 3.817542 47 H 2.673791 8.951782 7.780541 9.068201 8.134901 48 H 2.673133 8.066123 6.689322 8.290409 6.069837 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088051 4.628134 2.393975 0.000000 40 H 4.983753 6.205701 5.989703 4.955669 0.000000 41 H 4.457564 6.227727 4.728972 2.502538 4.297242 42 H 6.207344 6.992175 4.582389 5.347768 4.209545 43 H 6.843346 5.656732 6.599106 8.271675 9.361414 44 H 7.147108 8.296633 3.769566 4.603976 6.602413 45 H 7.950066 6.661836 7.479919 9.248999 11.194631 46 H 5.528980 4.944502 4.338319 5.922167 9.465329 47 H 9.687246 8.461221 8.854923 10.690880 13.299169 48 H 7.836116 7.198772 6.441542 8.002413 11.899787 41 42 43 44 45 41 H 0.000000 42 H 6.129687 0.000000 43 H 10.430330 7.506885 0.000000 44 H 5.508074 4.168238 9.338727 0.000000 45 H 11.601071 9.305246 2.268857 10.390828 0.000000 46 H 8.400481 8.012815 4.772841 7.647805 4.294946 47 H 13.148236 11.264218 4.704682 11.662938 2.461863 48 H 10.447020 10.245323 6.322088 9.321187 4.959179 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893968 0.0617845 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9879174245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3528. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2145 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2500 997. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003144 -0.000001718 2 9 0.000000387 -0.000002418 -0.000000343 3 9 -0.000000279 0.000001243 0.000000172 4 8 -0.000000263 0.000001377 0.000000654 5 7 -0.000000309 -0.000001185 0.000002859 6 7 -0.000000271 -0.000000330 -0.000001445 7 7 -0.000000398 0.000000352 0.000003940 8 7 -0.000000090 -0.000001259 0.000005244 9 7 -0.000000423 0.000002769 -0.000000544 10 6 0.000000019 0.000000069 0.000000100 11 6 0.000000280 -0.000000546 -0.000001569 12 6 0.000000264 -0.000001414 0.000001368 13 6 -0.000000131 0.000000256 0.000000484 14 6 -0.000000006 0.000001135 -0.000002726 15 6 0.000000430 -0.000000914 -0.000002063 16 6 0.000000442 -0.000000825 -0.000000206 17 6 -0.000000432 0.000001943 0.000000408 18 6 0.000000480 -0.000001108 -0.000001374 19 6 -0.000000135 -0.000000618 -0.000000253 20 6 -0.000000221 0.000002284 0.000000417 21 6 0.000000168 -0.000001873 0.000003833 22 6 0.000000405 -0.000002738 -0.000001781 23 6 -0.000000127 0.000000933 0.000000498 24 6 0.000000153 -0.000000325 -0.000001324 25 6 -0.000000107 0.000000004 0.000004836 26 6 0.000000217 -0.000001202 -0.000001702 27 6 -0.000000129 0.000001399 -0.000000768 28 6 0.000000259 -0.000000268 -0.000001779 29 6 -0.000000173 0.000002188 -0.000000629 30 6 -0.000000096 0.000001279 -0.000000807 31 6 -0.000000391 0.000001991 -0.000000769 32 1 0.000000330 -0.000001455 -0.000002019 33 1 0.000000106 -0.000001385 0.000001642 34 1 0.000000293 -0.000002623 0.000000929 35 1 -0.000000190 0.000001982 -0.000002400 36 1 -0.000000088 0.000001475 -0.000002806 37 1 0.000000159 0.000000652 -0.000004054 38 1 -0.000000316 0.000001561 0.000001811 39 1 -0.000000526 0.000002882 0.000000650 40 1 0.000000310 -0.000001614 -0.000000244 41 1 -0.000000588 0.000003462 0.000000713 42 1 0.000000268 -0.000003213 0.000003213 43 1 0.000000717 -0.000003740 -0.000001878 44 1 -0.000000572 0.000001052 0.000006056 45 1 0.000000497 -0.000002416 -0.000002131 46 1 -0.000000320 0.000001961 -0.000000578 47 1 0.000000227 -0.000001002 -0.000001768 48 1 -0.000000514 0.000003367 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000067 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 4.37D-11 DEPred=-5.07D-11 R=-8.61D-01 Trust test=-8.61D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.52663557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50477 0.49523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 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0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 0.00000 0.00273 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000026 0.000004 NO Predicted change in Energy=-3.443846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554400 2.612613 2 9 0 -3.554109 -0.918784 1.742594 3 9 0 -6.940539 -0.985260 -1.485672 4 8 0 -0.784111 0.303332 -1.225310 5 7 0 -2.199479 2.004260 0.782276 6 7 0 1.568153 -1.038742 0.239112 7 7 0 -1.991292 2.741574 -0.328032 8 7 0 -3.824377 3.467267 0.764458 9 7 0 8.693702 0.786763 -1.728516 10 6 0 -1.506139 -0.181080 -0.119015 11 6 0 -0.868127 -1.540059 0.288624 12 6 0 -1.384169 0.833172 1.043673 13 6 0 -2.976523 -0.397992 -0.489642 14 6 0 -0.782416 -2.491857 -0.907169 15 6 0 0.497505 -1.352353 0.898672 16 6 0 -3.934370 -0.761379 0.455040 17 6 0 -3.421650 -0.240878 -1.802849 18 6 0 2.667401 -0.934169 1.067754 19 6 0 -5.270291 -0.964693 0.156671 20 6 0 -4.753934 -0.436065 -2.156035 21 6 0 -3.301390 2.439497 1.411895 22 6 0 2.413733 -1.176022 2.390427 23 6 0 -5.653375 -0.794662 -1.165187 24 6 0 3.972001 -0.574268 0.481006 25 6 0 -2.989408 3.607826 -0.293971 26 6 0 5.156432 -0.667189 1.223940 27 6 0 4.031459 -0.129923 -0.846075 28 6 0 6.373260 -0.315997 0.661491 29 6 0 5.243970 0.222265 -1.419669 30 6 0 6.418305 0.131018 -0.664603 31 6 0 7.678722 0.494260 -1.254023 32 1 0 -1.521191 -1.971814 1.054335 33 1 0 -0.339214 1.142125 1.125839 34 1 0 -1.713628 0.407224 1.991269 35 1 0 -0.121849 -2.072989 -1.666972 36 1 0 -1.771667 -2.649976 -1.342646 37 1 0 -0.383964 -3.456937 -0.587203 38 1 0 -1.023635 1.239248 -1.343973 39 1 0 -2.696356 0.033172 -2.559911 40 1 0 -5.980227 -1.242361 0.925469 41 1 0 -5.096624 -0.315095 -3.176447 42 1 0 -3.668970 1.986775 2.322322 43 1 0 3.092681 -1.145358 3.229621 44 1 0 -3.111395 4.364575 -1.055456 45 1 0 5.134124 -1.027904 2.246514 46 1 0 3.114023 -0.062657 -1.418735 47 1 0 7.287984 -0.391053 1.238506 48 1 0 5.287326 0.568379 -2.446233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533256 4.239683 6.295226 0.000000 5 N 4.974386 3.361758 6.046360 2.987780 0.000000 6 N 2.561299 5.339702 8.681911 3.078773 4.873391 7 N 5.886101 4.486436 6.302735 2.864859 1.348984 8 N 7.043127 4.501915 5.882053 4.817974 2.186550 9 N 9.345894 12.843924 15.736217 9.503466 11.244900 10 C 3.802842 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116811 6.350599 2.386869 3.818165 12 C 3.569189 2.875149 6.370050 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827081 14 C 3.953740 4.144645 6.366080 2.813236 5.007729 15 C 1.744948 4.161221 7.819485 2.982470 4.307449 16 C 5.222680 1.351728 3.585183 3.725765 3.281111 17 C 6.218360 3.612100 3.610718 2.754330 3.635549 18 C 2.535283 6.258022 9.941585 4.324638 5.692310 19 C 6.533479 2.337207 2.342529 4.862466 4.316937 20 C 7.371676 4.107543 2.352072 4.143966 4.595008 21 C 5.818000 3.383974 5.776527 4.225488 1.341662 22 C 1.715563 6.008411 10.127336 5.048589 5.829414 23 C 7.477917 3.588525 1.340086 4.991887 4.853449 24 C 3.981458 7.638889 11.095957 5.128576 6.695277 25 C 7.008505 4.995666 6.174789 4.080491 2.086557 26 C 4.699586 8.729595 12.400801 6.498522 7.838440 27 C 4.972456 8.053841 11.023857 4.849870 6.784604 28 C 6.074763 10.004239 13.502425 7.427755 8.882007 29 C 6.290040 9.418498 12.244376 6.031758 7.964233 30 C 6.756564 10.312407 13.430523 7.226263 8.936929 31 C 8.190396 11.711230 14.695763 8.465035 10.198308 32 H 2.790085 2.390676 6.065827 3.303992 4.042679 33 H 3.267959 3.868241 7.411022 2.535628 2.078918 34 H 3.213925 2.281996 6.430298 3.349802 2.061125 35 H 4.399211 4.973704 6.907283 2.506104 5.190311 36 H 4.819709 3.961417 5.432216 3.116258 5.134221 37 H 3.893102 4.681879 7.064355 3.834961 5.915762 38 H 5.159788 4.537323 6.322837 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347515 3.911814 40 H 6.950557 2.580395 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426265 42 H 5.674307 2.965055 5.834122 4.872586 2.128720 43 H 2.451871 6.814866 11.087160 6.080677 6.626956 44 H 7.964911 5.994911 6.593039 4.683886 3.127289 45 H 4.425597 8.703518 12.638374 6.989367 8.069680 46 H 4.903158 7.429060 10.097024 3.920052 6.111456 47 H 6.776310 10.866627 14.499141 8.468251 9.795796 48 H 7.116036 9.895903 12.363541 6.198648 8.278724 6 7 8 9 10 6 N 0.000000 7 N 5.223226 0.000000 8 N 7.046949 2.253966 0.000000 9 N 7.614294 10.952249 13.042328 0.000000 10 C 3.211715 2.970011 4.411936 10.371306 0.000000 11 C 2.487817 4.469244 5.834307 10.045474 1.555652 12 C 3.587142 2.427380 3.601532 10.452305 1.547717 13 C 4.647120 3.294491 4.151126 11.795449 1.531810 14 C 2.991768 5.402367 6.896304 10.060854 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534197 16 C 5.513739 4.081597 4.241377 12.908636 2.561756 17 C 5.450168 3.621606 4.528089 12.159085 2.551089 18 C 1.380554 6.096124 7.849064 6.862729 4.403863 19 C 6.839342 4.972241 4.701312 14.199107 3.854723 20 C 6.787396 4.590335 4.962797 13.509886 3.842218 21 C 6.098034 2.198853 1.322498 12.509035 3.526192 22 C 2.315601 6.491673 7.944679 7.762489 4.759476 23 C 7.360849 5.159132 5.023226 14.444960 4.320940 24 C 2.460230 6.870969 8.786231 5.387843 5.524911 25 C 6.530401 1.322040 1.355434 12.104189 4.072653 26 C 3.739476 8.069587 9.897463 4.831486 6.813933 27 C 2.841031 6.692338 8.789070 4.832756 5.585359 28 C 4.877481 8.960671 10.877292 3.508941 7.919112 29 C 4.225320 7.738708 9.875999 3.509230 6.886100 30 C 5.070406 8.811902 10.866706 2.596025 7.949333 31 C 6.474458 9.970810 12.051320 1.157967 9.279332 32 H 3.328552 4.934365 5.913738 10.940660 2.140959 33 H 3.029936 2.720540 4.205145 9.479831 2.159224 34 H 3.991360 3.302339 3.914612 11.058633 2.200557 35 H 2.749351 5.335503 7.093307 9.268005 2.809226 36 H 4.031431 5.490581 6.787795 11.021980 2.768253 37 H 3.215778 6.408761 7.849078 10.085416 3.494241 38 H 3.796414 2.055597 4.153758 9.735464 1.936663 39 H 5.212444 3.579642 4.910892 11.445198 2.724058 40 H 7.582255 5.775344 5.182104 15.049424 4.715371 41 H 7.523893 5.205745 5.608530 13.909842 4.717778 42 H 6.396951 3.226252 2.154750 13.064646 3.916319 43 H 3.358377 7.322016 8.671737 7.725779 5.769952 44 H 7.264290 2.101882 2.150719 12.353707 4.910880 45 H 4.092178 8.462198 10.132018 5.635999 7.099713 46 H 2.467977 5.926009 8.085053 5.652460 4.800958 47 H 5.842495 9.918284 11.772677 3.488053 8.900762 48 H 4.860675 7.885926 10.086387 3.488010 7.220028 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520981 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493059 17 C 3.547197 3.661639 1.395470 3.582556 4.888084 18 C 3.670710 4.420327 5.879358 4.269420 2.216285 19 C 4.441565 4.372761 2.449539 4.858498 5.828234 20 C 4.721722 4.817096 2.436700 4.643157 6.143975 21 C 4.797850 2.528162 3.431141 6.003460 5.391949 22 C 3.914168 4.502740 6.160762 4.777126 2.434822 23 C 5.056459 5.074941 2.789130 5.164618 6.511824 24 C 4.939292 5.566510 7.018206 5.311182 3.584967 25 C 5.598211 3.473441 4.010615 6.515593 6.179347 26 C 6.158899 6.712901 8.315875 6.568177 4.720260 27 C 5.223215 5.816161 7.022159 5.362449 4.126416 28 C 7.353574 7.851392 9.420736 7.641908 5.971163 29 C 6.586485 7.097429 8.296154 6.629212 5.512083 30 C 7.536129 8.018094 9.411337 7.667379 6.300801 31 C 8.920025 9.355761 10.719825 8.979313 7.721008 32 H 1.095088 2.808351 2.641736 2.159567 2.117332 33 H 2.859159 1.092765 3.455016 4.187525 2.640856 34 H 2.721356 1.089914 2.897964 4.203898 3.029684 35 H 2.159931 4.169751 3.512959 1.090458 2.735953 36 H 2.170102 4.239928 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732509 3.917608 2.133169 3.573582 4.907363 40 H 5.160209 5.044359 3.426038 5.651286 6.478720 41 H 5.602449 5.736746 3.423540 5.338568 6.998340 42 H 4.941579 2.861129 3.751498 6.230565 5.525945 43 H 4.949066 5.360516 7.157283 5.826016 3.494440 44 H 6.457824 4.456508 4.797956 7.242705 7.037473 45 H 6.334245 6.884662 8.582885 6.862530 4.839440 46 H 4.577697 5.205736 6.170122 4.620059 3.725568 47 H 8.291239 8.760304 10.408969 8.610961 6.866600 48 H 7.057942 7.533817 8.547123 6.969614 6.149795 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767390 0.000000 19 C 1.383851 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400270 4.187296 6.864876 4.128034 4.807168 22 C 6.649517 7.246362 1.368322 8.004908 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116745 25 C 4.532540 4.156448 7.381295 5.129662 4.788933 26 C 9.123748 9.106410 2.508176 10.485424 10.473443 27 C 8.096053 7.515090 2.483991 9.392811 8.887793 28 C 10.319314 10.100440 3.778965 11.672529 11.478995 29 C 9.419343 8.686444 3.763420 10.697823 10.046578 30 C 10.451214 9.912550 4.266728 11.768533 11.285606 31 C 11.805145 11.138219 5.704770 13.107080 12.500003 32 H 2.765456 3.843357 4.315228 3.984451 4.807872 33 H 4.122918 4.471166 3.654327 5.449173 5.722861 34 H 2.942334 4.211022 4.673931 4.230574 5.211020 35 H 4.556158 3.776743 4.068852 5.573190 4.937096 36 H 3.387589 2.956008 5.334731 4.162751 3.802226 37 H 4.577957 4.587851 4.291162 5.535415 5.539273 38 H 3.963753 2.855139 4.915681 5.014317 4.169083 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400267 1.083194 42 H 3.333096 4.694746 7.089108 3.995677 5.206053 43 H 7.564733 8.281326 2.213398 8.911507 9.543467 44 H 5.406874 4.676008 8.122758 5.876324 5.191854 45 H 9.247594 9.498317 2.735504 10.612412 10.840037 46 H 7.326602 6.549376 2.672384 8.578595 7.911245 47 H 11.255763 11.134122 4.655525 12.617833 12.511304 48 H 9.758346 8.770126 4.633547 10.981288 10.095545 21 22 23 24 25 21 C 0.000000 22 C 6.833164 0.000000 23 C 4.757412 8.824175 0.000000 24 C 7.927896 2.536967 9.767619 0.000000 25 C 2.091005 7.699684 5.218968 8.157923 0.000000 26 C 9.012301 3.023574 11.071409 1.401236 9.323868 27 C 8.091416 3.766472 9.712864 1.400757 7.972965 28 C 10.087354 4.405306 12.173981 2.421843 10.196512 29 C 9.271302 4.947958 10.947650 2.421763 8.973168 30 C 10.203597 5.203668 12.117464 2.791819 10.036465 31 C 11.465336 6.617550 13.394552 4.229877 11.154596 32 H 4.770390 4.231081 4.836002 5.697104 5.925029 33 H 3.246458 3.814670 6.102479 4.684910 3.888325 34 H 2.643255 4.438592 5.189350 5.964109 4.134463 35 H 6.320714 4.867876 5.699446 4.859998 6.509968 36 H 5.985840 5.798789 4.305965 6.373696 6.460858 37 H 6.875733 4.679312 5.931987 5.331537 7.535596 38 H 3.771415 5.620923 5.059965 5.619232 3.252219 39 H 4.683130 7.216717 3.372613 7.354124 4.242465 40 H 4.579176 8.521095 2.162894 9.984525 5.827206 41 H 5.644779 9.388117 2.141289 9.781825 5.304558 42 H 1.081180 6.856179 4.882313 8.266427 3.151920 43 H 7.552447 1.079887 9.794428 2.941808 8.485297 44 H 3.135258 8.549816 5.752515 8.770825 1.080467 45 H 9.158457 2.728218 11.316547 2.161790 9.692050 46 H 7.445183 4.029852 8.801555 2.146366 7.210368 47 H 10.962523 5.069657 13.168880 3.406335 11.133926 48 H 9.599597 5.890140 11.099454 3.406530 9.076056 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805987 6.151101 8.075792 7.530079 8.391201 33 H 5.786654 4.960779 6.884697 6.204651 7.063433 34 H 6.995776 6.430013 8.227340 7.750928 8.559105 35 H 6.180121 4.658256 7.120057 5.841350 6.973952 36 H 7.649665 6.346143 8.706542 7.581219 8.675790 37 H 6.462115 5.534619 7.555450 6.775188 7.690922 38 H 6.958585 5.260846 7.820149 6.350028 7.554614 39 H 8.744959 6.944590 9.631059 8.024007 9.310146 40 H 11.155495 10.227890 12.390983 11.559732 12.575297 41 H 11.162999 9.422676 12.094958 10.502520 11.794150 42 H 9.281039 8.591610 10.435876 9.826317 10.682634 43 H 2.917271 4.303919 4.247980 5.302296 5.277679 44 H 9.943402 8.441843 10.715146 9.332926 10.435083 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388729 3.331486 0.000000 34 H 9.937592 2.564117 1.782712 0.000000 35 H 8.222543 3.061683 4.264270 4.697653 0.000000 36 H 9.960117 2.503630 4.746090 4.523807 1.777639 37 H 9.003528 2.488679 4.907941 4.832004 1.774801 38 H 8.734650 4.038609 2.564729 3.506022 3.447965 39 H 10.467101 4.296947 4.513385 4.671071 3.444030 40 H 13.940334 4.520145 6.127556 4.696906 6.459975 41 H 12.944506 5.781692 6.577698 6.218657 5.487904 42 H 11.991162 4.678801 3.637620 2.535338 6.706580 43 H 6.619909 5.167466 4.629944 5.200445 5.930457 44 H 11.464964 6.865114 4.777784 5.186223 7.124154 45 H 4.587562 6.826819 5.993527 7.001174 6.635723 46 H 4.601496 5.589827 4.455468 5.929176 3.817581 47 H 2.673791 8.951775 7.780583 9.068236 8.134884 48 H 2.673132 8.066130 6.689307 8.290401 6.069864 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799587 0.000000 39 H 3.088052 4.628131 2.393976 0.000000 40 H 4.983743 6.205697 5.989704 4.955669 0.000000 41 H 4.457559 6.227722 4.728973 2.502537 4.297242 42 H 6.207351 6.992182 4.582392 5.347779 4.209564 43 H 6.843346 5.656731 6.599103 8.271672 9.361419 44 H 7.147116 8.296637 3.769569 4.603986 6.602423 45 H 7.950040 6.661790 7.479944 9.249001 11.194639 46 H 5.529012 4.944542 4.338289 5.922159 9.465324 47 H 9.687227 8.461185 8.854947 10.690883 13.299178 48 H 7.836140 7.198798 6.441527 8.002409 11.899785 41 42 43 44 45 41 H 0.000000 42 H 6.129704 0.000000 43 H 10.430329 7.506888 0.000000 44 H 5.508090 4.168238 9.338726 0.000000 45 H 11.601069 9.305294 2.268873 10.390881 0.000000 46 H 8.400476 8.012782 4.772831 7.647756 4.294946 47 H 13.148235 11.264260 4.704688 11.662990 2.461864 48 H 10.447016 10.245301 6.322079 9.321152 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871295867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 769. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000664 -0.000003148 -0.000001825 2 9 0.000000387 -0.000002415 -0.000000365 3 9 -0.000000280 0.000001252 0.000000207 4 8 -0.000000258 0.000001422 0.000000653 5 7 -0.000000173 -0.000001163 0.000002985 6 7 -0.000000127 -0.000000237 -0.000001448 7 7 -0.000000260 0.000000177 0.000003960 8 7 -0.000000148 -0.000001274 0.000005155 9 7 -0.000000450 0.000002747 -0.000000552 10 6 -0.000000067 0.000000036 0.000000146 11 6 0.000000175 -0.000000473 -0.000001591 12 6 0.000000141 -0.000001352 0.000001372 13 6 -0.000000157 0.000000319 0.000000223 14 6 0.000000015 0.000001066 -0.000002781 15 6 0.000000545 -0.000001001 -0.000001864 16 6 0.000000307 -0.000000836 -0.000000126 17 6 -0.000000311 0.000001915 0.000000545 18 6 0.000000101 -0.000001151 -0.000001559 19 6 0.000000058 -0.000000627 -0.000000053 20 6 -0.000000292 0.000002273 0.000000453 21 6 0.000000225 -0.000002016 0.000003707 22 6 0.000000505 -0.000002797 -0.000001654 23 6 -0.000000148 0.000000959 0.000000253 24 6 0.000000230 -0.000000294 -0.000001321 25 6 -0.000000316 0.000000157 0.000004978 26 6 0.000000421 -0.000001150 -0.000001641 27 6 -0.000000181 0.000001378 -0.000000919 28 6 0.000000129 -0.000000341 -0.000001539 29 6 -0.000000245 0.000002141 -0.000000643 30 6 -0.000000175 0.000001260 -0.000000867 31 6 -0.000000195 0.000002097 -0.000000816 32 1 0.000000334 -0.000001443 -0.000002003 33 1 0.000000128 -0.000001426 0.000001594 34 1 0.000000337 -0.000002597 0.000000925 35 1 -0.000000178 0.000001995 -0.000002390 36 1 -0.000000059 0.000001482 -0.000002788 37 1 0.000000153 0.000000666 -0.000004044 38 1 -0.000000330 0.000001532 0.000001811 39 1 -0.000000526 0.000002892 0.000000671 40 1 0.000000263 -0.000001614 -0.000000255 41 1 -0.000000597 0.000003471 0.000000701 42 1 0.000000288 -0.000003144 0.000003205 43 1 0.000000706 -0.000003736 -0.000001881 44 1 -0.000000548 0.000001049 0.000006031 45 1 0.000000481 -0.000002370 -0.000002143 46 1 -0.000000298 0.000001932 -0.000000554 47 1 0.000000240 -0.000000968 -0.000001767 48 1 -0.000000516 0.000003356 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006031 RMS 0.000001653 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 0.000000033 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= -4.05D-11 DEPred=-3.44D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.89186486D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 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0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000007 0.000004 NO Predicted change in Energy=-9.789951D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554390 2.612617 2 9 0 -3.554113 -0.918785 1.742592 3 9 0 -6.940534 -0.985270 -1.485683 4 8 0 -0.784110 0.303338 -1.225305 5 7 0 -2.199486 2.004261 0.782280 6 7 0 1.568154 -1.038739 0.239113 7 7 0 -1.991298 2.741576 -0.328027 8 7 0 -3.824385 3.467267 0.764462 9 7 0 8.693706 0.786749 -1.728523 10 6 0 -1.506140 -0.181076 -0.119012 11 6 0 -0.868127 -1.540054 0.288627 12 6 0 -1.384174 0.833174 1.043678 13 6 0 -2.976522 -0.397992 -0.489642 14 6 0 -0.782415 -2.491853 -0.907165 15 6 0 0.497506 -1.352347 0.898674 16 6 0 -3.934371 -0.761380 0.455037 17 6 0 -3.421647 -0.240878 -1.802850 18 6 0 2.667403 -0.934166 1.067755 19 6 0 -5.270291 -0.964698 0.156664 20 6 0 -4.753929 -0.436068 -2.156040 21 6 0 -3.301397 2.439497 1.411898 22 6 0 2.413735 -1.176015 2.390429 23 6 0 -5.653371 -0.794668 -1.165195 24 6 0 3.972003 -0.574267 0.481005 25 6 0 -2.989415 3.607828 -0.293966 26 6 0 5.156435 -0.667194 1.223937 27 6 0 4.031460 -0.129921 -0.846076 28 6 0 6.373263 -0.316006 0.661487 29 6 0 5.243972 0.222264 -1.419672 30 6 0 6.418308 0.131012 -0.664607 31 6 0 7.678725 0.494249 -1.254029 32 1 0 -1.521189 -1.971810 1.054339 33 1 0 -0.339220 1.142129 1.125847 34 1 0 -1.713635 0.407225 1.991272 35 1 0 -0.121850 -2.072984 -1.666969 36 1 0 -1.771666 -2.649974 -1.342641 37 1 0 -0.383960 -3.456932 -0.587199 38 1 0 -1.023635 1.239253 -1.343967 39 1 0 -2.696351 0.033173 -2.559910 40 1 0 -5.980228 -1.242368 0.925460 41 1 0 -5.096616 -0.315100 -3.176453 42 1 0 -3.668978 1.986774 2.322324 43 1 0 3.092684 -1.145349 3.229622 44 1 0 -3.111401 4.364578 -1.055450 45 1 0 5.134127 -1.027910 2.246510 46 1 0 3.114023 -0.062651 -1.418735 47 1 0 7.287988 -0.391065 1.238500 48 1 0 5.287327 0.568378 -2.446235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737553 4.679105 0.000000 4 O 4.533252 4.239683 6.295226 0.000000 5 N 4.974385 3.361757 6.046362 2.987780 0.000000 6 N 2.561299 5.339706 8.681910 3.078772 4.873396 7 N 5.886099 4.486435 6.302737 2.864859 1.348984 8 N 7.043127 4.501915 5.882059 4.817976 2.186549 9 N 9.345894 12.843931 15.736215 9.503468 11.244914 10 C 3.802841 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350598 2.386869 3.818165 12 C 3.569188 2.875148 6.370050 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416554 2.827082 14 C 3.953741 4.144643 6.366075 2.813238 5.007729 15 C 1.744948 4.161225 7.819485 2.982468 4.307451 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218360 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258027 9.941585 4.324636 5.692315 19 C 6.533483 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595010 21 C 5.818000 3.383974 5.776532 4.225488 1.341662 22 C 1.715563 6.008417 10.127338 5.048586 5.829417 23 C 7.477919 3.588525 1.340086 4.991887 4.853451 24 C 3.981458 7.638895 11.095956 5.128576 6.695286 25 C 7.008503 4.995665 6.174794 4.080492 2.086557 26 C 4.699586 8.729602 12.400801 6.498522 7.838450 27 C 4.972456 8.053846 11.023855 4.849870 6.784613 28 C 6.074763 10.004246 13.502424 7.427756 8.882019 29 C 6.290040 9.418503 12.244373 6.031759 7.964243 30 C 6.756564 10.312413 13.430521 7.226264 8.936941 31 C 8.190396 11.711237 14.695761 8.465037 10.198321 32 H 2.790085 2.390677 6.065829 3.303992 4.042678 33 H 3.267956 3.868240 7.411023 2.535628 2.078918 34 H 3.213926 2.281996 6.430298 3.349802 2.061125 35 H 4.399213 4.973702 6.907274 2.506105 5.190311 36 H 4.819709 3.961413 5.432209 3.116262 5.134221 37 H 3.893103 4.681879 7.064351 3.834962 5.915762 38 H 5.159785 4.537323 6.322838 0.973340 2.547311 39 H 6.417853 4.489265 4.494917 2.347515 3.911815 40 H 6.950562 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426267 42 H 5.674309 2.965056 5.834127 4.872586 2.128720 43 H 2.451871 6.814873 11.087163 6.080674 6.626959 44 H 7.964908 5.994911 6.593044 4.683887 3.127289 45 H 4.425596 8.703526 12.638375 6.989366 8.069691 46 H 4.903158 7.429064 10.097021 3.920051 6.111462 47 H 6.776310 10.866635 14.499141 8.468251 9.795809 48 H 7.116037 9.895908 12.363538 6.198650 8.278734 6 7 8 9 10 6 N 0.000000 7 N 5.223230 0.000000 8 N 7.046953 2.253966 0.000000 9 N 7.614295 10.952262 13.042344 0.000000 10 C 3.211717 2.970011 4.411937 10.371310 0.000000 11 C 2.487817 4.469244 5.834308 10.045474 1.555652 12 C 3.587147 2.427380 3.601532 10.452316 1.547717 13 C 4.647120 3.294491 4.151129 11.795451 1.531810 14 C 2.991767 5.402368 6.896305 10.060851 2.546498 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513741 4.081596 4.241379 12.908639 2.561756 17 C 5.450166 3.621607 4.528093 12.159083 2.551089 18 C 1.380554 6.096128 7.849070 6.862729 4.403864 19 C 6.839343 4.972242 4.701316 14.199109 3.854723 20 C 6.787393 4.590336 4.962803 13.509883 3.842218 21 C 6.098039 2.198852 1.322498 12.509049 3.526193 22 C 2.315601 6.491674 7.944682 7.762489 4.759476 23 C 7.360848 5.159133 5.023232 14.444959 4.320940 24 C 2.460231 6.870976 8.786239 5.387843 5.524914 25 C 6.530405 1.322040 1.355434 12.104203 4.072654 26 C 3.739476 8.069597 9.897474 4.831486 6.813936 27 C 2.841032 6.692345 8.789078 4.832756 5.585361 28 C 4.877481 8.960682 10.877306 3.508941 7.919115 29 C 4.225320 7.738718 9.876010 3.509230 6.886103 30 C 5.070406 8.811913 10.866719 2.596025 7.949336 31 C 6.474458 9.970823 12.051335 1.157967 9.279336 32 H 3.328552 4.934365 5.913738 10.940660 2.140959 33 H 3.029944 2.720540 4.205144 9.479845 2.159224 34 H 3.991367 3.302339 3.914612 11.058646 2.200557 35 H 2.749350 5.335503 7.093307 9.268003 2.809225 36 H 4.031430 5.490583 6.787796 11.021978 2.768254 37 H 3.215774 6.408761 7.849079 10.085409 3.494241 38 H 3.796415 2.055598 4.153759 9.735469 1.936663 39 H 5.212440 3.579644 4.910897 11.445194 2.724058 40 H 7.582256 5.775344 5.182108 15.049427 4.715371 41 H 7.523889 5.205747 5.608537 13.909836 4.717778 42 H 6.396957 3.226252 2.154750 13.064662 3.916320 43 H 3.358377 7.322016 8.671740 7.725779 5.769952 44 H 7.264293 2.101882 2.150719 12.353721 4.910881 45 H 4.092178 8.462207 10.132029 5.635999 7.099716 46 H 2.467978 5.926014 8.085058 5.652460 4.800960 47 H 5.842495 9.918296 11.772691 3.488053 8.900765 48 H 4.860675 7.885935 10.086397 3.488010 7.220031 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901757 3.061484 0.000000 15 C 1.507429 2.887603 3.860970 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845121 4.493060 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420333 5.879358 4.269419 2.216284 19 C 4.441565 4.372761 2.449539 4.858494 5.828235 20 C 4.721721 4.817097 2.436700 4.643152 6.143974 21 C 4.797851 2.528162 3.431143 6.003460 5.391952 22 C 3.914168 4.502743 6.160763 4.777125 2.434822 23 C 5.056458 5.074942 2.789130 5.164613 6.511824 24 C 4.939292 5.566518 7.018207 5.311180 3.584967 25 C 5.598211 3.473441 4.010616 6.515594 6.179348 26 C 6.158899 6.712910 8.315877 6.568174 4.720260 27 C 5.223216 5.816169 7.022160 5.362448 4.126417 28 C 7.353574 7.851403 9.420738 7.641905 5.971163 29 C 6.586486 7.097438 8.296155 6.629210 5.512084 30 C 7.536129 8.018104 9.411338 7.667376 6.300801 31 C 8.920026 9.355772 10.719826 8.979310 7.721008 32 H 1.095088 2.808349 2.641738 2.159567 2.117332 33 H 2.859159 1.092765 3.455017 4.187527 2.640858 34 H 2.721356 1.089914 2.897964 4.203898 3.029687 35 H 2.159930 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239928 2.692714 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764324 3.749627 39 H 3.732508 3.917609 2.133169 3.573580 4.907361 40 H 5.160208 5.044359 3.426038 5.651282 6.478722 41 H 5.602448 5.736747 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751501 6.230565 5.525948 43 H 4.949066 5.360519 7.157285 5.826016 3.494440 44 H 6.457825 4.456508 4.797958 7.242706 7.037474 45 H 6.334244 6.884671 8.582887 6.862525 4.839440 46 H 4.577698 5.205743 6.170122 4.620060 3.725569 47 H 8.291238 8.760314 10.408971 8.610957 6.866600 48 H 7.057944 7.533826 8.547124 6.969614 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632398 6.767388 0.000000 19 C 1.383851 2.789462 7.989868 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400273 4.187299 6.864882 4.128038 4.807172 22 C 6.649520 7.246361 1.368322 8.004912 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908631 7.745527 1.475054 9.256221 9.116742 25 C 4.532541 4.156452 7.381299 5.129664 4.788938 26 C 9.123751 9.106408 2.508176 10.485427 10.473442 27 C 8.096055 7.515087 2.483991 9.392812 8.887789 28 C 10.319318 10.100439 3.778965 11.672532 11.478993 29 C 9.419346 8.686442 3.763420 10.697824 10.046575 30 C 10.451217 9.912548 4.266728 11.768534 11.285603 31 C 11.805148 11.138217 5.704770 13.107082 12.500000 32 H 2.765457 3.843358 4.315227 3.984452 4.807874 33 H 4.122918 4.471166 3.654334 5.449174 5.722862 34 H 2.942333 4.211022 4.673939 4.230574 5.211020 35 H 4.556153 3.776736 4.068852 5.573184 4.937088 36 H 3.387584 2.956006 5.334730 4.162745 3.802222 37 H 4.577956 4.587849 4.291158 5.535413 5.539270 38 H 3.963753 2.855140 4.915680 5.014318 4.169083 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654291 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333099 4.694749 7.089115 3.995681 5.206057 43 H 7.564738 8.281325 2.213398 8.911512 9.543467 44 H 5.406875 4.676011 8.122761 5.876326 5.191859 45 H 9.247598 9.498316 2.735504 10.612415 10.840036 46 H 7.326603 6.549373 2.672384 8.578595 7.911241 47 H 11.255767 11.134120 4.655525 12.617836 12.511302 48 H 9.758348 8.770123 4.633548 10.981289 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757416 8.824176 0.000000 24 C 7.927906 2.536967 9.767619 0.000000 25 C 2.091005 7.699685 5.218972 8.157931 0.000000 26 C 9.012313 3.023575 11.071410 1.401236 9.323878 27 C 8.091425 3.766472 9.712862 1.400757 7.972972 28 C 10.087367 4.405306 12.173981 2.421843 10.196524 29 C 9.271313 4.947958 10.947648 2.421763 8.973177 30 C 10.203610 5.203668 12.117463 2.791819 10.036477 31 C 11.465350 6.617550 13.394551 4.229877 11.154609 32 H 4.770390 4.231082 4.836003 5.697104 5.925030 33 H 3.246457 3.814672 6.102480 4.684921 3.888325 34 H 2.643254 4.438598 5.189350 5.964119 4.134463 35 H 6.320714 4.867877 5.699438 4.859998 6.509968 36 H 5.985840 5.798789 4.305959 6.373694 6.460860 37 H 6.875733 4.679311 5.931983 5.331532 7.535597 38 H 3.771416 5.620921 5.059966 5.619233 3.252220 39 H 4.683133 7.216714 3.372613 7.354121 4.242469 40 H 4.579179 8.521100 2.162894 9.984528 5.827208 41 H 5.644784 9.388116 2.141289 9.781821 5.304563 42 H 1.081180 6.856185 4.882317 8.266437 3.151920 43 H 7.552451 1.079887 9.794431 2.941808 8.485298 44 H 3.135258 8.549817 5.752519 8.770832 1.080467 45 H 9.158469 2.728219 11.316547 2.161790 9.692059 46 H 7.445189 4.029852 8.801553 2.146367 7.210373 47 H 10.962537 5.069657 13.168881 3.406335 11.133939 48 H 9.599607 5.890140 11.099452 3.406530 9.076066 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805986 6.151102 8.075791 7.530079 8.391200 33 H 5.786665 4.960790 6.884709 6.204663 7.063446 34 H 6.995787 6.430022 8.227352 7.750938 8.559117 35 H 6.180120 4.658256 7.120055 5.841350 6.973951 36 H 7.649662 6.346143 8.706539 7.581218 8.675788 37 H 6.462107 5.534615 7.555442 6.775183 7.690915 38 H 6.958587 5.260848 7.820152 6.350031 7.554617 39 H 8.744956 6.944586 9.631055 8.024003 9.310142 40 H 11.155499 10.227892 12.390987 11.559734 12.575300 41 H 11.162995 9.422671 12.094954 10.502514 11.794145 42 H 9.281052 8.591619 10.435890 9.826328 10.682648 43 H 2.917272 4.303918 4.247980 5.302296 5.277679 44 H 9.943412 8.441849 10.715157 9.332935 10.435094 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388742 3.331484 0.000000 34 H 9.937604 2.564115 1.782712 0.000000 35 H 8.222541 3.061683 4.264273 4.697653 0.000000 36 H 9.960115 2.503629 4.746091 4.523805 1.777639 37 H 9.003521 2.488679 4.907942 4.832004 1.774800 38 H 8.734655 4.038609 2.564730 3.506023 3.447965 39 H 10.467097 4.296948 4.513386 4.671071 3.444023 40 H 13.940337 4.520146 6.127557 4.696906 6.459969 41 H 12.944501 5.781693 6.577699 6.218657 5.487895 42 H 11.991176 4.678801 3.637619 2.535338 6.706580 43 H 6.619908 5.167467 4.629945 5.200451 5.930458 44 H 11.464977 6.865115 4.777783 5.186223 7.124154 45 H 4.587562 6.826818 5.993537 7.001186 6.635721 46 H 4.601497 5.589828 4.455477 5.929183 3.817582 47 H 2.673790 8.951774 7.780596 9.068249 8.134881 48 H 2.673132 8.066131 6.689319 8.290410 6.069864 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799588 0.000000 39 H 3.088052 4.628129 2.393977 0.000000 40 H 4.983736 6.205695 5.989704 4.955669 0.000000 41 H 4.457555 6.227718 4.728974 2.502537 4.297242 42 H 6.207350 6.992182 4.582393 5.347782 4.209567 43 H 6.843346 5.656730 6.599101 8.271670 9.361426 44 H 7.147119 8.296638 3.769570 4.603990 6.602425 45 H 7.950036 6.661782 7.479946 9.248997 11.194643 46 H 5.529014 4.944541 4.338290 5.922154 9.465325 47 H 9.687223 8.461176 8.854950 10.690880 13.299182 48 H 7.836141 7.198794 6.441530 8.002405 11.899786 41 42 43 44 45 41 H 0.000000 42 H 6.129709 0.000000 43 H 10.430328 7.506894 0.000000 44 H 5.508095 4.168238 9.338726 0.000000 45 H 11.601066 9.305307 2.268874 10.390890 0.000000 46 H 8.400470 8.012788 4.772831 7.647760 4.294946 47 H 13.148231 11.264275 4.704688 11.663002 2.461864 48 H 10.447011 10.245312 6.322078 9.321161 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617844 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867614727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2079. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2079. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1446 731. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000620 -0.000003195 -0.000001861 2 9 0.000000414 -0.000002428 -0.000000356 3 9 -0.000000285 0.000001300 0.000000253 4 8 -0.000000271 0.000001406 0.000000618 5 7 -0.000000141 -0.000001111 0.000003031 6 7 0.000000026 -0.000000169 -0.000001378 7 7 -0.000000283 0.000000080 0.000003937 8 7 -0.000000139 -0.000001208 0.000005151 9 7 -0.000000467 0.000002799 -0.000000533 10 6 -0.000000072 0.000000016 0.000000200 11 6 0.000000103 -0.000000422 -0.000001588 12 6 0.000000129 -0.000001351 0.000001388 13 6 -0.000000143 0.000000305 0.000000180 14 6 0.000000012 0.000001039 -0.000002785 15 6 0.000000470 -0.000001076 -0.000001818 16 6 0.000000268 -0.000000842 -0.000000140 17 6 -0.000000272 0.000001880 0.000000558 18 6 0.000000118 -0.000001144 -0.000001608 19 6 0.000000074 -0.000000608 -0.000000016 20 6 -0.000000325 0.000002281 0.000000444 21 6 0.000000293 -0.000002079 0.000003686 22 6 0.000000545 -0.000002792 -0.000001725 23 6 -0.000000159 0.000000960 0.000000232 24 6 0.000000196 -0.000000310 -0.000001337 25 6 -0.000000373 0.000000175 0.000004983 26 6 0.000000379 -0.000001108 -0.000001653 27 6 -0.000000164 0.000001298 -0.000000906 28 6 0.000000127 -0.000000326 -0.000001464 29 6 -0.000000322 0.000002119 -0.000000647 30 6 -0.000000267 0.000001250 -0.000000850 31 6 -0.000000056 0.000002116 -0.000000876 32 1 0.000000342 -0.000001428 -0.000002011 33 1 0.000000124 -0.000001439 0.000001575 34 1 0.000000367 -0.000002579 0.000000912 35 1 -0.000000159 0.000001996 -0.000002395 36 1 -0.000000044 0.000001486 -0.000002788 37 1 0.000000148 0.000000659 -0.000004042 38 1 -0.000000340 0.000001524 0.000001816 39 1 -0.000000523 0.000002888 0.000000659 40 1 0.000000257 -0.000001601 -0.000000258 41 1 -0.000000606 0.000003476 0.000000694 42 1 0.000000290 -0.000003114 0.000003218 43 1 0.000000704 -0.000003731 -0.000001879 44 1 -0.000000549 0.000001042 0.000006026 45 1 0.000000486 -0.000002381 -0.000002134 46 1 -0.000000281 0.000001937 -0.000000545 47 1 0.000000260 -0.000000968 -0.000001767 48 1 -0.000000510 0.000003381 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006026 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000068 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 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-9.66103556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00001 0.00001 -3.13742 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81804 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 0.00000 0.00000 0.00000 0.00000 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02038 D11 1.05646 0.00000 0.00000 0.00000 0.00000 1.05646 D12 3.12622 0.00000 0.00000 0.00000 0.00000 3.12622 D13 1.96552 0.00000 0.00000 0.00000 0.00000 1.96553 D14 -2.24082 0.00000 0.00000 0.00000 0.00000 -2.24082 D15 -0.17106 0.00000 0.00000 0.00000 0.00000 -0.17106 D16 -0.02011 -0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 -0.00000 0.00000 -0.00000 -0.00000 -3.01893 D19 0.12949 0.00000 0.00000 -0.00000 -0.00000 0.12948 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00001 -0.00001 3.13942 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 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1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10201 -0.00000 0.00000 -0.00000 -0.00000 0.10201 D50 1.18382 0.00000 0.00000 -0.00000 -0.00000 1.18381 D51 -1.95609 -0.00000 0.00000 -0.00001 -0.00001 -1.95609 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10697 -0.00000 0.00000 0.00001 0.00001 1.10698 D55 -0.99398 -0.00000 0.00000 0.00001 0.00001 -0.99397 D56 -3.08675 -0.00000 0.00000 0.00001 0.00001 -3.08674 D57 -1.06129 0.00000 0.00000 0.00001 0.00001 -1.06128 D58 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D59 1.02817 0.00000 0.00000 0.00001 0.00001 1.02818 D60 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D61 1.05449 0.00000 0.00000 0.00001 0.00001 1.05450 D62 -1.03828 0.00000 0.00000 0.00001 0.00001 -1.03827 D63 1.86202 0.00000 0.00000 0.00002 0.00002 1.86204 D64 -1.28190 0.00000 0.00000 0.00003 0.00003 -1.28187 D65 -2.25748 0.00000 0.00000 0.00002 0.00002 -2.25746 D66 0.88178 0.00000 0.00000 0.00003 0.00003 0.88181 D67 -0.17288 0.00000 0.00000 0.00002 0.00002 -0.17286 D68 2.96638 0.00000 0.00000 0.00003 0.00003 2.96641 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 -0.00001 -0.00001 3.14080 D71 -3.13536 0.00000 0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00001 0.00001 3.14007 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 -0.00000 -3.12638 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00707 D89 -2.95586 -0.00000 0.00000 -0.00003 -0.00003 -2.95589 D90 0.18585 -0.00000 0.00000 -0.00003 -0.00003 0.18582 D91 0.19418 -0.00000 0.00000 -0.00003 -0.00003 0.19415 D92 -2.94730 0.00000 0.00000 -0.00002 -0.00002 -2.94733 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02160 0.00000 0.00000 0.00000 0.00000 0.02160 D103 0.00821 0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12011 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14114 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000043 0.000004 NO Predicted change in Energy=-2.373501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755225 -1.554458 2.612596 2 9 0 -3.554090 -0.918774 1.742603 3 9 0 -6.940564 -0.985215 -1.485617 4 8 0 -0.784115 0.303298 -1.225340 5 7 0 -2.199443 2.004253 0.782252 6 7 0 1.568146 -1.038758 0.239104 7 7 0 -1.991260 2.741556 -0.328064 8 7 0 -3.824321 3.467280 0.764445 9 7 0 8.693684 0.786852 -1.728473 10 6 0 -1.506136 -0.181100 -0.119033 11 6 0 -0.868134 -1.540082 0.288607 12 6 0 -1.384142 0.833158 1.043647 13 6 0 -2.976526 -0.397999 -0.489642 14 6 0 -0.782428 -2.491882 -0.907184 15 6 0 0.497498 -1.352385 0.898657 16 6 0 -3.934366 -0.761369 0.455054 17 6 0 -3.421669 -0.240884 -1.802843 18 6 0 2.667392 -0.934193 1.067750 19 6 0 -5.270294 -0.964666 0.156704 20 6 0 -4.753960 -0.436054 -2.156011 21 6 0 -3.301339 2.439509 1.411882 22 6 0 2.413723 -1.176069 2.390419 23 6 0 -5.653393 -0.794635 -1.165150 24 6 0 3.971991 -0.574271 0.481010 25 6 0 -2.989365 3.607821 -0.293997 26 6 0 5.156418 -0.667170 1.223954 27 6 0 4.031451 -0.129927 -0.846071 28 6 0 6.373244 -0.315956 0.661514 29 6 0 5.243960 0.222284 -1.419656 30 6 0 6.418291 0.131059 -0.664580 31 6 0 7.678706 0.494327 -1.253989 32 1 0 -1.521201 -1.971833 1.054318 33 1 0 -0.339183 1.142100 1.125800 34 1 0 -1.713595 0.407219 1.991249 35 1 0 -0.121851 -2.073023 -1.666984 36 1 0 -1.771678 -2.649989 -1.342667 37 1 0 -0.383989 -3.456967 -0.587216 38 1 0 -1.023629 1.239216 -1.344005 39 1 0 -2.696382 0.033154 -2.559915 40 1 0 -5.980223 -1.242321 0.925512 41 1 0 -5.096662 -0.315084 -3.176419 42 1 0 -3.668913 1.986798 2.322317 43 1 0 3.092669 -1.145416 3.229615 44 1 0 -3.111352 4.364566 -1.055486 45 1 0 5.134108 -1.027882 2.246528 46 1 0 3.114017 -0.062677 -1.418738 47 1 0 7.287964 -0.390993 1.238537 48 1 0 5.287317 0.568397 -2.446219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441979 0.000000 3 F 8.737538 4.679105 0.000000 4 O 4.533275 4.239682 6.295226 0.000000 5 N 4.974399 3.361760 6.046353 2.987779 0.000000 6 N 2.561299 5.339682 8.681917 3.078773 4.873361 7 N 5.886119 4.486437 6.302726 2.864857 1.348984 8 N 7.043136 4.501921 5.882046 4.817975 2.186549 9 N 9.345894 12.843890 15.736229 9.503454 11.244822 10 C 3.802850 2.864257 5.661021 1.407078 2.463484 11 C 2.834859 3.116808 6.350603 2.386869 3.818164 12 C 3.569202 2.875148 6.370046 2.406052 1.450692 13 C 4.988712 2.363832 4.129211 2.416554 2.827081 14 C 3.953732 4.144654 6.366104 2.813228 5.007729 15 C 1.744948 4.161205 7.819485 2.982479 4.307442 16 C 5.222667 1.351728 3.585183 3.725764 3.281110 17 C 6.218362 3.612099 3.610718 2.754330 3.635546 18 C 2.535283 6.257995 9.941585 4.324645 5.692280 19 C 6.533463 2.337207 2.342529 4.862466 4.316933 20 C 7.371674 4.107542 2.352072 4.143967 4.595003 21 C 5.818006 3.383980 5.776521 4.225488 1.341662 22 C 1.715563 6.008382 10.127328 5.048605 5.829404 23 C 7.477906 3.588525 1.340086 4.991888 4.853444 24 C 3.981458 7.638861 11.095961 5.128577 6.695231 25 C 7.008521 4.995669 6.174780 4.080490 2.086557 26 C 4.699586 8.729562 12.400803 6.498522 7.838385 27 C 4.972456 8.053816 11.023868 4.849867 6.784555 28 C 6.074763 10.004204 13.502428 7.427751 8.881942 29 C 6.290041 9.418470 12.244388 6.031751 7.964173 30 C 6.756565 10.312374 13.430532 7.226256 8.936862 31 C 8.190396 11.711196 14.695773 8.465025 10.198234 32 H 2.790080 2.390671 6.065821 3.303991 4.042684 33 H 3.267983 3.868239 7.411019 2.535629 2.078918 34 H 3.213926 2.281995 6.430293 3.349802 2.061125 35 H 4.399202 4.973715 6.907320 2.506101 5.190310 36 H 4.819703 3.961438 5.432245 3.116239 5.134221 37 H 3.893090 4.681883 7.064373 3.834957 5.915762 38 H 5.159809 4.537323 6.322837 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347516 3.911811 40 H 6.950536 2.580396 2.608045 5.832207 4.985485 41 H 8.324262 5.190448 2.589954 4.773590 5.426258 42 H 5.674306 2.965063 5.834117 4.872587 2.128720 43 H 2.451871 6.814835 11.087148 6.080695 6.626949 44 H 7.964929 5.994914 6.593029 4.683885 3.127289 45 H 4.425596 8.703484 12.638372 6.989369 8.069629 46 H 4.903159 7.429040 10.097037 3.920049 6.111417 47 H 6.776309 10.866590 14.499142 8.468246 9.795728 48 H 7.116037 9.895878 12.363557 6.198638 8.278664 6 7 8 9 10 6 N 0.000000 7 N 5.223201 0.000000 8 N 7.046919 2.253966 0.000000 9 N 7.614296 10.952171 13.042231 0.000000 10 C 3.211706 2.970009 4.411937 10.371285 0.000000 11 C 2.487818 4.469242 5.834308 10.045476 1.555652 12 C 3.587111 2.427379 3.601532 10.452243 1.547717 13 C 4.647116 3.294490 4.151129 11.795439 1.531810 14 C 2.991779 5.402363 6.896309 10.060879 2.546498 15 C 1.296016 4.945616 6.474976 8.868800 2.534197 16 C 5.513730 4.081595 4.241380 12.908619 2.561755 17 C 5.450175 3.621601 4.528088 12.159093 2.551089 18 C 1.380554 6.096103 7.849032 6.862729 4.403856 19 C 6.839337 4.972237 4.701312 14.199098 3.854723 20 C 6.787404 4.590328 4.962793 13.509901 3.842218 21 C 6.098002 2.198852 1.322498 12.508944 3.526194 22 C 2.315602 6.491673 7.944664 7.762489 4.759476 23 C 7.360852 5.159125 5.023222 14.444966 4.320940 24 C 2.460231 6.870930 8.786180 5.387844 5.524899 25 C 6.530376 1.322040 1.355434 12.104100 4.072653 26 C 3.739479 8.069540 9.897399 4.831486 6.813920 27 C 2.841030 6.692294 8.789017 4.832756 5.585345 28 C 4.877483 8.960613 10.877215 3.508941 7.919096 29 C 4.225319 7.738651 9.875932 3.509231 6.886083 30 C 5.070407 8.811838 10.866627 2.596025 7.949315 31 C 6.474459 9.970738 12.051231 1.157967 9.279313 32 H 3.328553 4.934367 5.913742 10.940665 2.140959 33 H 3.029897 2.720541 4.205144 9.479755 2.159224 34 H 3.991326 3.302339 3.914612 11.058568 2.200556 35 H 2.749357 5.335500 7.093313 9.268027 2.809229 36 H 4.031438 5.490573 6.787801 11.022002 2.768250 37 H 3.215800 6.408758 7.849081 10.085465 3.494241 38 H 3.796406 2.055595 4.153758 9.735431 1.936663 39 H 5.212456 3.579637 4.910890 11.445215 2.724058 40 H 7.582247 5.775340 5.182103 15.049409 4.715370 41 H 7.523907 5.205737 5.608523 13.909869 4.717778 42 H 6.396917 3.226252 2.154750 13.064554 3.916322 43 H 3.358378 7.322020 8.671724 7.725779 5.769954 44 H 7.264267 2.101882 2.150719 12.353616 4.910879 45 H 4.092182 8.462155 10.131955 5.635998 7.099702 46 H 2.467973 5.925973 8.085013 5.652461 4.800946 47 H 5.842498 9.918221 11.772592 3.488053 8.900745 48 H 4.860673 7.885867 10.086320 3.488010 7.220010 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520981 2.530298 0.000000 14 C 1.530746 3.901755 3.061496 0.000000 15 C 1.507429 2.887592 3.860968 2.489523 0.000000 16 C 3.167946 3.064735 1.393537 3.845138 4.493051 17 C 3.547199 3.661638 1.395470 3.582568 4.888089 18 C 3.670710 4.420298 5.879353 4.269428 2.216284 19 C 4.441566 4.372758 2.449539 4.858517 5.828228 20 C 4.721725 4.817093 2.436700 4.643174 6.143979 21 C 4.797851 2.528162 3.431143 6.003465 5.391940 22 C 3.914167 4.502729 6.160758 4.777126 2.434822 23 C 5.056462 5.074938 2.789130 5.164639 6.511824 24 C 4.939293 5.566469 7.018200 5.311196 3.584967 25 C 5.598210 3.473441 4.010615 6.515592 6.179343 26 C 6.158902 6.712855 8.315867 6.568197 4.720262 27 C 5.223214 5.816117 7.022154 5.362462 4.126415 28 C 7.353577 7.851339 9.420727 7.641930 5.971165 29 C 6.586486 7.097378 8.296148 6.629228 5.512083 30 C 7.536131 8.018039 9.411328 7.667400 6.300802 31 C 8.920028 9.355702 10.719816 8.979337 7.721009 32 H 1.095088 2.808358 2.641730 2.159567 2.117331 33 H 2.859157 1.092765 3.455016 4.187518 2.640849 34 H 2.721355 1.089914 2.897962 4.203899 3.029669 35 H 2.159930 4.169746 3.512977 1.090458 2.735951 36 H 2.170102 4.239928 2.692726 1.092365 3.443323 37 H 2.162385 4.697360 4.010992 1.092027 2.722886 38 H 3.227088 2.448619 2.687790 3.764317 3.749634 39 H 3.732511 3.917607 2.133168 3.573590 4.907373 40 H 5.160210 5.044356 3.426038 5.651306 6.478712 41 H 5.602453 5.736743 3.423540 5.338586 6.998348 42 H 4.941581 2.861129 3.751502 6.230574 5.525932 43 H 4.949065 5.360508 7.157279 5.826015 3.494440 44 H 6.457824 4.456507 4.797956 7.242704 7.037471 45 H 6.334249 6.884619 8.582877 6.862550 4.839443 46 H 4.577694 5.205699 6.170120 4.620065 3.725566 47 H 8.291243 8.760248 10.408958 8.610986 6.866602 48 H 7.057942 7.533766 8.547118 6.969630 6.149794 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632381 6.767396 0.000000 19 C 1.383851 2.789462 7.989855 0.000000 20 C 2.755944 1.392055 8.106618 2.427897 0.000000 21 C 3.400273 4.187296 6.864841 4.128034 4.807165 22 C 6.649500 7.246366 1.368322 8.004892 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908613 7.745537 1.475054 9.256209 9.116754 25 C 4.532540 4.156445 7.381270 5.129659 4.788927 26 C 9.123730 9.106415 2.508177 10.485411 10.473451 27 C 8.096042 7.515100 2.483991 9.392806 8.887807 28 C 10.319295 10.100446 3.778966 11.672516 11.479005 29 C 9.419331 8.686454 3.763420 10.697817 10.046594 30 C 10.451197 9.912558 4.266729 11.768523 11.285619 31 C 11.805128 11.138227 5.704771 13.107071 12.500018 32 H 2.765449 3.843350 4.315227 3.984444 4.807865 33 H 4.122916 4.471165 3.654292 5.449171 5.722859 34 H 2.942331 4.211020 4.673894 4.230570 5.211016 35 H 4.556177 3.776769 4.068855 5.573217 4.937129 36 H 3.387611 2.956014 5.334737 4.162780 3.802242 37 H 4.577964 4.587858 4.291180 5.535427 5.539286 38 H 3.963754 2.855140 4.915679 5.014318 4.169084 39 H 3.354685 1.083650 6.547197 3.873072 2.148703 40 H 2.153642 3.872079 8.654272 1.082662 3.413147 41 H 3.838971 2.167445 8.869995 3.400267 1.083194 42 H 3.333100 4.694747 7.089068 3.995678 5.206051 43 H 7.564715 8.281329 2.213399 8.911487 9.543467 44 H 5.406874 4.676004 8.122737 5.876321 5.191847 45 H 9.247575 9.498321 2.735504 10.612396 10.840042 46 H 7.326594 6.549389 2.672384 8.578594 7.911261 47 H 11.255742 11.134126 4.655526 12.617817 12.511312 48 H 9.758336 8.770138 4.633548 10.981286 10.095563 21 22 23 24 25 21 C 0.000000 22 C 6.833145 0.000000 23 C 4.757409 8.824167 0.000000 24 C 7.927844 2.536967 9.767621 0.000000 25 C 2.091005 7.699679 5.218962 8.157880 0.000000 26 C 9.012237 3.023573 11.071408 1.401236 9.323814 27 C 8.091363 3.766474 9.712870 1.400757 7.972917 28 C 10.087278 4.405305 12.173981 2.421843 10.196444 29 C 9.271237 4.947960 10.947657 2.421763 8.973106 30 C 10.203521 5.203669 12.117468 2.791819 10.036394 31 C 11.465251 6.617551 13.394557 4.229877 11.154514 32 H 4.770396 4.231079 4.835995 5.697106 5.925032 33 H 3.246457 3.814664 6.102477 4.684858 3.888325 34 H 2.643255 4.438569 5.189346 5.964062 4.134464 35 H 6.320719 4.867872 5.699479 4.860008 6.509970 36 H 5.985849 5.798789 4.305991 6.373707 6.460856 37 H 6.875736 4.679316 5.932001 5.331567 7.535595 38 H 3.771416 5.620935 5.059966 5.619220 3.252219 39 H 4.683129 7.216731 3.372613 7.354140 4.242461 40 H 4.579175 8.521072 2.162894 9.984509 5.827204 41 H 5.644774 9.388124 2.141289 9.781842 5.304549 42 H 1.081180 6.856152 4.882311 8.266371 3.151920 43 H 7.552428 1.079887 9.794417 2.941809 8.485296 44 H 3.135258 8.549816 5.752508 8.770785 1.080467 45 H 9.158395 2.728215 11.316542 2.161790 9.691998 46 H 7.445142 4.029855 8.801565 2.146366 7.210332 47 H 10.962441 5.069655 13.168878 3.406335 11.133853 48 H 9.599532 5.890142 11.099465 3.406530 9.075992 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805991 6.151101 8.075796 7.530080 8.391204 33 H 5.786598 4.960722 6.884632 6.204586 7.063364 34 H 6.995723 6.429966 8.227281 7.750874 8.559046 35 H 6.180135 4.658266 7.120074 5.841364 6.973970 36 H 7.649682 6.346151 8.706561 7.581231 8.675807 37 H 6.462153 5.534647 7.555493 6.775224 7.690965 38 H 6.958570 5.260829 7.820127 6.350004 7.554588 39 H 8.744975 6.944609 9.631074 8.024026 9.310163 40 H 11.155476 10.227881 12.390964 11.559722 12.575282 41 H 11.163015 9.422699 12.094977 10.502545 11.794173 42 H 9.280970 8.591554 10.435797 9.826249 10.682556 43 H 2.917268 4.303922 4.247978 5.302299 5.277680 44 H 9.943351 8.441798 10.715080 9.332865 10.435012 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388655 3.331494 0.000000 34 H 9.937529 2.564126 1.782712 0.000000 35 H 8.222563 3.061683 4.264257 4.697650 0.000000 36 H 9.960138 2.503632 4.746084 4.523813 1.777639 37 H 9.003575 2.488676 4.907937 4.832004 1.774801 38 H 8.734620 4.038610 2.564728 3.506022 3.447962 39 H 10.467118 4.296942 4.513385 4.671069 3.444055 40 H 13.940319 4.520139 6.127553 4.696902 6.460002 41 H 12.944532 5.781685 6.577696 6.218653 5.487940 42 H 11.991075 4.678808 3.637619 2.535339 6.706587 43 H 6.619909 5.167463 4.629943 5.200424 5.930453 44 H 11.464881 6.865115 4.777784 5.186223 7.124156 45 H 4.587562 6.826825 5.993477 7.001123 6.635737 46 H 4.601497 5.589824 4.455418 5.929136 3.817586 47 H 2.673790 8.951781 7.780517 9.068175 8.134903 48 H 2.673133 8.066130 6.689242 8.290348 6.069877 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960492 4.799584 0.000000 39 H 3.088045 4.628137 2.393977 0.000000 40 H 4.983775 6.205710 5.989704 4.955669 0.000000 41 H 4.457572 6.227736 4.728974 2.502537 4.297242 42 H 6.207367 6.992188 4.582393 5.347779 4.209564 43 H 6.843346 5.656732 6.599119 8.271686 9.361391 44 H 7.147110 8.296636 3.769568 4.603981 6.602420 45 H 7.950059 6.661828 7.479932 9.249014 11.194616 46 H 5.529014 4.944561 4.338275 5.922179 9.465320 47 H 9.687249 8.461231 8.854924 10.690898 13.299155 48 H 7.836150 7.198831 6.441499 8.002428 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129701 0.000000 43 H 10.430334 7.506860 0.000000 44 H 5.508079 4.168238 9.338730 0.000000 45 H 11.601082 9.305225 2.268864 10.390833 0.000000 46 H 8.400501 8.012739 4.772836 7.647723 4.294946 47 H 13.148253 11.264174 4.704684 11.662918 2.461863 48 H 10.447045 10.245236 6.322083 9.321088 4.959179 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893964 0.0617848 0.0598491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9884449797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 0.000001 0.000004 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2577 213. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000519 -0.000003150 -0.000002008 2 9 0.000000400 -0.000002427 -0.000000199 3 9 -0.000000055 0.000001216 0.000000218 4 8 -0.000000233 0.000001377 0.000000599 5 7 0.000000235 -0.000001070 0.000002891 6 7 0.000000431 -0.000000254 -0.000001425 7 7 -0.000000382 0.000000474 0.000003674 8 7 -0.000000114 -0.000001258 0.000004992 9 7 -0.000000304 0.000002701 -0.000000653 10 6 0.000000154 -0.000000061 0.000000164 11 6 0.000000259 -0.000000510 -0.000001633 12 6 0.000000150 -0.000001500 0.000001478 13 6 0.000000137 0.000000381 0.000000205 14 6 -0.000000001 0.000001032 -0.000002770 15 6 -0.000000220 -0.000001049 -0.000001440 16 6 -0.000000094 -0.000000959 0.000000012 17 6 -0.000000450 0.000002004 0.000000299 18 6 0.000000773 -0.000001057 -0.000001400 19 6 0.000000035 -0.000000612 -0.000000214 20 6 -0.000000495 0.000002193 0.000000528 21 6 -0.000000210 -0.000001904 0.000003786 22 6 0.000000547 -0.000002624 -0.000002100 23 6 -0.000000169 0.000001014 0.000000308 24 6 0.000000007 -0.000000317 -0.000001345 25 6 -0.000000179 -0.000000036 0.000005212 26 6 -0.000000075 -0.000001146 -0.000001841 27 6 -0.000000114 0.000001324 -0.000000543 28 6 0.000000175 -0.000000401 -0.000001469 29 6 -0.000000398 0.000002121 -0.000000592 30 6 -0.000000048 0.000001312 -0.000001081 31 6 -0.000000450 0.000002110 -0.000000661 32 1 0.000000391 -0.000001424 -0.000002009 33 1 0.000000099 -0.000001399 0.000001564 34 1 0.000000317 -0.000002611 0.000000995 35 1 -0.000000162 0.000002018 -0.000002421 36 1 -0.000000095 0.000001487 -0.000002809 37 1 0.000000141 0.000000656 -0.000004048 38 1 -0.000000405 0.000001582 0.000001831 39 1 -0.000000443 0.000002915 0.000000639 40 1 0.000000316 -0.000001620 -0.000000276 41 1 -0.000000558 0.000003459 0.000000710 42 1 0.000000259 -0.000003189 0.000003313 43 1 0.000000713 -0.000003746 -0.000001909 44 1 -0.000000545 0.000001012 0.000006091 45 1 0.000000547 -0.000002427 -0.000002106 46 1 -0.000000229 0.000001994 -0.000000582 47 1 0.000000320 -0.000001028 -0.000001742 48 1 -0.000000496 0.000003397 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001657 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 0.000000102 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= -3.73D-11 DEPred=-2.37D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.89127842D-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: 0.30698 0.69302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 0.00000 -0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 0.00000 1.90331 A34 1.89926 0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 -0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 -0.00000 0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 -0.00000 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3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14114 -0.00000 -0.00000 0.00000 -0.00000 3.14114 D123 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000020 0.000004 NO Predicted change in Energy=-3.352792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755228 -1.554430 2.612605 2 9 0 -3.554097 -0.918774 1.742601 3 9 0 -6.940554 -0.985240 -1.485636 4 8 0 -0.784114 0.303309 -1.225330 5 7 0 -2.199458 2.004257 0.782256 6 7 0 1.568149 -1.038751 0.239108 7 7 0 -1.991275 2.741562 -0.328058 8 7 0 -3.824341 3.467280 0.764446 9 7 0 8.693692 0.786817 -1.728488 10 6 0 -1.506138 -0.181092 -0.119027 11 6 0 -0.868131 -1.540072 0.288615 12 6 0 -1.384153 0.833165 1.043655 13 6 0 -2.976525 -0.397998 -0.489642 14 6 0 -0.782423 -2.491873 -0.907174 15 6 0 0.497501 -1.352370 0.898664 16 6 0 -3.934368 -0.761373 0.455050 17 6 0 -3.421663 -0.240887 -1.802846 18 6 0 2.667396 -0.934182 1.067753 19 6 0 -5.270293 -0.964678 0.156693 20 6 0 -4.753951 -0.436066 -2.156020 21 6 0 -3.301357 2.439509 1.411884 22 6 0 2.413727 -1.176047 2.390423 23 6 0 -5.653386 -0.794651 -1.165163 24 6 0 3.971995 -0.574269 0.481009 25 6 0 -2.989382 3.607824 -0.293993 26 6 0 5.156426 -0.667199 1.223942 27 6 0 4.031452 -0.129903 -0.846065 28 6 0 6.373253 -0.315994 0.661499 29 6 0 5.243962 0.222299 -1.419653 30 6 0 6.418297 0.131044 -0.664587 31 6 0 7.678713 0.494301 -1.254001 32 1 0 -1.521196 -1.971823 1.054328 33 1 0 -0.339196 1.142112 1.125812 34 1 0 -1.713609 0.407225 1.991254 35 1 0 -0.121851 -2.073012 -1.666977 36 1 0 -1.771674 -2.649987 -1.342654 37 1 0 -0.383979 -3.456956 -0.587205 38 1 0 -1.023632 1.239226 -1.343996 39 1 0 -2.696373 0.033154 -2.559915 40 1 0 -5.980224 -1.242337 0.925498 41 1 0 -5.096648 -0.315099 -3.176430 42 1 0 -3.668933 1.986797 2.322318 43 1 0 3.092674 -1.145387 3.229618 44 1 0 -3.111369 4.364570 -1.055482 45 1 0 5.134119 -1.027931 2.246510 46 1 0 3.114015 -0.062630 -1.418724 47 1 0 7.287977 -0.391055 1.238513 48 1 0 5.287317 0.568429 -2.446211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441988 0.000000 3 F 8.737542 4.679105 0.000000 4 O 4.533268 4.239683 6.295226 0.000000 5 N 4.974394 3.361759 6.046357 2.987780 0.000000 6 N 2.561299 5.339690 8.681915 3.078774 4.873374 7 N 5.886113 4.486436 6.302731 2.864858 1.348984 8 N 7.043133 4.501921 5.882057 4.817977 2.186549 9 N 9.345894 12.843903 15.736227 9.503461 11.244853 10 C 3.802847 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116809 6.350601 2.386869 3.818165 12 C 3.569197 2.875148 6.370047 2.406052 1.450692 13 C 4.988713 2.363833 4.129211 2.416554 2.827081 14 C 3.953735 4.144650 6.366093 2.813231 5.007729 15 C 1.744948 4.161212 7.819485 2.982476 4.307445 16 C 5.222672 1.351728 3.585183 3.725765 3.281110 17 C 6.218361 3.612100 3.610718 2.754330 3.635548 18 C 2.535283 6.258006 9.941585 4.324643 5.692293 19 C 6.533469 2.337207 2.342529 4.862466 4.316936 20 C 7.371674 4.107542 2.352072 4.143966 4.595006 21 C 5.818004 3.383980 5.776529 4.225490 1.341662 22 C 1.715563 6.008394 10.127331 5.048600 5.829409 23 C 7.477910 3.588525 1.340086 4.991888 4.853447 24 C 3.981457 7.638872 11.095960 5.128578 6.695250 25 C 7.008515 4.995669 6.174789 4.080492 2.086557 26 C 4.699586 8.729577 12.400803 6.498527 7.838418 27 C 4.972455 8.053823 11.023864 4.849865 6.784564 28 C 6.074763 10.004220 13.502428 7.427757 8.881978 29 C 6.290040 9.418479 12.244384 6.031752 7.964188 30 C 6.756564 10.312387 13.430530 7.226261 8.936889 31 C 8.190395 11.711210 14.695771 8.465031 10.198263 32 H 2.790082 2.390673 6.065823 3.303991 4.042682 33 H 3.267974 3.868239 7.411021 2.535629 2.078918 34 H 3.213927 2.281994 6.430294 3.349802 2.061125 35 H 4.399206 4.973711 6.907304 2.506102 5.190310 36 H 4.819705 3.961430 5.432232 3.116247 5.134222 37 H 3.893095 4.681882 7.064364 3.834958 5.915762 38 H 5.159801 4.537323 6.322838 0.973340 2.547310 39 H 6.417860 4.489265 4.494917 2.347516 3.911813 40 H 6.950543 2.580395 2.608046 5.832207 4.985487 41 H 8.324261 5.190448 2.589954 4.773590 5.426262 42 H 5.674306 2.965064 5.834126 4.872588 2.128720 43 H 2.451871 6.814847 11.087152 6.080689 6.626953 44 H 7.964922 5.994914 6.593039 4.683887 3.127289 45 H 4.425597 8.703501 12.638373 6.989375 8.069668 46 H 4.903157 7.429043 10.097032 3.920042 6.111410 47 H 6.776310 10.866608 14.499143 8.468254 9.795770 48 H 7.116036 9.895884 12.363552 6.198638 8.278671 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046931 2.253966 0.000000 9 N 7.614296 10.952203 13.042268 0.000000 10 C 3.211710 2.970010 4.411939 10.371295 0.000000 11 C 2.487817 4.469243 5.834310 10.045476 1.555652 12 C 3.587123 2.427380 3.601532 10.452268 1.547717 13 C 4.647118 3.294490 4.151133 11.795444 1.531810 14 C 2.991775 5.402365 6.896310 10.060871 2.546497 15 C 1.296016 4.945617 6.474979 8.868799 2.534197 16 C 5.513734 4.081596 4.241384 12.908626 2.561755 17 C 5.450173 3.621603 4.528095 12.159092 2.551089 18 C 1.380554 6.096113 7.849045 6.862729 4.403859 19 C 6.839339 4.972239 4.701319 14.199103 3.854723 20 C 6.787401 4.590331 4.962802 13.509897 3.842218 21 C 6.098015 2.198852 1.322498 12.508978 3.526195 22 C 2.315602 6.491675 7.944670 7.762488 4.759477 23 C 7.360851 5.159128 5.023231 14.444966 4.320940 24 C 2.460231 6.870947 8.786200 5.387843 5.524905 25 C 6.530386 1.322040 1.355434 12.104135 4.072654 26 C 3.739476 8.069572 9.897436 4.831486 6.813929 27 C 2.841033 6.692300 8.789024 4.832756 5.585348 28 C 4.877481 8.960647 10.877255 3.508941 7.919105 29 C 4.225321 7.738664 9.875946 3.509230 6.886088 30 C 5.070407 8.811864 10.866657 2.596025 7.949323 31 C 6.474459 9.970768 12.051265 1.157967 9.279322 32 H 3.328553 4.934366 5.913743 10.940663 2.140959 33 H 3.029913 2.720541 4.205143 9.479785 2.159224 34 H 3.991340 3.302339 3.914612 11.058594 2.200556 35 H 2.749356 5.335501 7.093313 9.268021 2.809228 36 H 4.031436 5.490576 6.787803 11.021996 2.768251 37 H 3.215791 6.408759 7.849083 10.085447 3.494241 38 H 3.796410 2.055596 4.153760 9.735446 1.936663 39 H 5.212452 3.579640 4.910897 11.445211 2.724058 40 H 7.582250 5.775342 5.182110 15.049416 4.715370 41 H 7.523901 5.205741 5.608534 13.909861 4.717778 42 H 6.396931 3.226252 2.154750 13.064589 3.916323 43 H 3.358377 7.322020 8.671728 7.725777 5.769953 44 H 7.264277 2.101882 2.150719 12.353652 4.910881 45 H 4.092178 8.462193 10.132000 5.635999 7.099712 46 H 2.467979 5.925962 8.085004 5.652461 4.800944 47 H 5.842496 9.918263 11.772642 3.488053 8.900756 48 H 4.860676 7.885871 10.086325 3.488010 7.220013 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520981 2.530298 0.000000 14 C 1.530746 3.901755 3.061492 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167946 3.064735 1.393537 3.845132 4.493054 17 C 3.547198 3.661639 1.395470 3.582562 4.888087 18 C 3.670710 4.420311 5.879355 4.269425 2.216284 19 C 4.441566 4.372759 2.449539 4.858509 5.828230 20 C 4.721723 4.817095 2.436700 4.643166 6.143977 21 C 4.797853 2.528162 3.431146 6.003465 5.391944 22 C 3.914167 4.502734 6.160759 4.777125 2.434822 23 C 5.056460 5.074939 2.789130 5.164630 6.511823 24 C 4.939293 5.566486 7.018203 5.311191 3.584967 25 C 5.598212 3.473441 4.010618 6.515594 6.179345 26 C 6.158899 6.712882 8.315873 6.568183 4.720260 27 C 5.223217 5.816126 7.022155 5.362465 4.126417 28 C 7.353575 7.851367 9.420733 7.641917 5.971163 29 C 6.586488 7.097391 8.296150 6.629229 5.512084 30 C 7.536131 8.018061 9.411333 7.667393 6.300802 31 C 8.920027 9.355726 10.719820 8.979329 7.721008 32 H 1.095088 2.808355 2.641732 2.159567 2.117331 33 H 2.859158 1.092765 3.455016 4.187521 2.640852 34 H 2.721356 1.089914 2.897962 4.203899 3.029675 35 H 2.159930 4.169748 3.512969 1.090458 2.735952 36 H 2.170102 4.239928 2.692721 1.092365 3.443323 37 H 2.162385 4.697361 4.010990 1.092027 2.722884 38 H 3.227088 2.448620 2.687790 3.764319 3.749632 39 H 3.732510 3.917608 2.133169 3.573586 4.907369 40 H 5.160209 5.044357 3.426037 5.651297 6.478715 41 H 5.602451 5.736745 3.423540 5.338577 6.998344 42 H 4.941582 2.861129 3.751505 6.230573 5.525938 43 H 4.949066 5.360512 7.157281 5.826016 3.494440 44 H 6.457825 4.456508 4.797959 7.242706 7.037473 45 H 6.334244 6.884650 8.582883 6.862530 4.839439 46 H 4.577699 5.205697 6.170117 4.620080 3.725569 47 H 8.291239 8.760282 10.408966 8.610968 6.866600 48 H 7.057945 7.533775 8.547118 6.969636 6.149796 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632387 6.767394 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106616 2.427897 0.000000 21 C 3.400277 4.187301 6.864855 4.128039 4.807172 22 C 6.649507 7.246365 1.368322 8.004898 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908619 7.745535 1.475054 9.256213 9.116751 25 C 4.532543 4.156451 7.381281 5.129664 4.788934 26 C 9.123739 9.106415 2.508176 10.485418 10.473449 27 C 8.096045 7.515096 2.483991 9.392807 8.887802 28 C 10.319304 10.100446 3.778965 11.672523 11.479003 29 C 9.419335 8.686451 3.763420 10.697819 10.046588 30 C 10.451204 9.912556 4.266728 11.768528 11.285615 31 C 11.805135 11.138226 5.704770 13.107075 12.500014 32 H 2.765452 3.843352 4.315227 3.984446 4.807867 33 H 4.122916 4.471166 3.654307 5.449172 5.722860 34 H 2.942331 4.211020 4.673910 4.230571 5.211017 35 H 4.556169 3.776758 4.068855 5.573206 4.937115 36 H 3.387602 2.956011 5.334735 4.162768 3.802234 37 H 4.577961 4.587854 4.291173 5.535422 5.539279 38 H 3.963754 2.855140 4.915681 5.014318 4.169084 39 H 3.354686 1.083650 6.547192 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869990 3.400266 1.083194 42 H 3.333104 4.694751 7.089084 3.995684 5.206058 43 H 7.564722 8.281328 2.213398 8.911495 9.543467 44 H 5.406877 4.676010 8.122747 5.876325 5.191855 45 H 9.247585 9.498322 2.735503 10.612404 10.840041 46 H 7.326594 6.549382 2.672384 8.578592 7.911254 47 H 11.255753 11.134128 4.655525 12.617825 12.511311 48 H 9.758338 8.770133 4.633548 10.981286 10.095557 21 22 23 24 25 21 C 0.000000 22 C 6.833152 0.000000 23 C 4.757416 8.824170 0.000000 24 C 7.927865 2.536966 9.767621 0.000000 25 C 2.091005 7.699682 5.218969 8.157898 0.000000 26 C 9.012273 3.023575 11.071410 1.401236 9.323848 27 C 8.091372 3.766471 9.712868 1.400757 7.972923 28 C 10.087317 4.405306 12.173983 2.421843 10.196482 29 C 9.271251 4.947957 10.947655 2.421763 8.973118 30 C 10.203550 5.203668 12.117468 2.791819 10.036422 31 C 11.465283 6.617550 13.394557 4.229877 11.154546 32 H 4.770396 4.231080 4.835997 5.697105 5.925032 33 H 3.246456 3.814667 6.102478 4.684880 3.888325 34 H 2.643255 4.438580 5.189346 5.964081 4.134463 35 H 6.320719 4.867874 5.699465 4.860006 6.509971 36 H 5.985848 5.798789 4.305979 6.373703 6.460859 37 H 6.875737 4.679314 5.931995 5.331555 7.535597 38 H 3.771417 5.620932 5.059966 5.619226 3.252220 39 H 4.683133 7.216726 3.372613 7.354135 4.242467 40 H 4.579180 8.521081 2.162894 9.984515 5.827208 41 H 5.644782 9.388121 2.141289 9.781836 5.304558 42 H 1.081180 6.856163 4.882318 8.266393 3.151920 43 H 7.552435 1.079887 9.794421 2.941808 8.485297 44 H 3.135258 8.549817 5.752516 8.770802 1.080467 45 H 9.158438 2.728219 11.316545 2.161789 9.692040 46 H 7.445136 4.029851 8.801561 2.146366 7.210320 47 H 10.962488 5.069657 13.168881 3.406335 11.133900 48 H 9.599539 5.890139 11.099461 3.406530 9.075996 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805987 6.151103 8.075792 7.530081 8.391202 33 H 5.786631 4.960734 6.884666 6.204603 7.063392 34 H 6.995752 6.429978 8.227311 7.750889 8.559070 35 H 6.180125 4.658272 7.120063 5.841368 6.973965 36 H 7.649670 6.346156 8.706549 7.581234 8.675802 37 H 6.462127 5.534647 7.555468 6.775220 7.690948 38 H 6.958584 5.260830 7.820143 6.350008 7.554600 39 H 8.744971 6.944602 9.631071 8.024019 9.310159 40 H 11.155484 10.227883 12.390973 11.559725 12.575288 41 H 11.163010 9.422691 12.094972 10.502537 11.794166 42 H 9.281006 8.591565 10.435835 9.826265 10.682585 43 H 2.917271 4.303917 4.247979 5.302294 5.277678 44 H 9.943385 8.441802 10.715118 9.332876 10.435041 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388685 3.331491 0.000000 34 H 9.937554 2.564122 1.782712 0.000000 35 H 8.222557 3.061683 4.264262 4.697651 0.000000 36 H 9.960132 2.503631 4.746086 4.523810 1.777639 37 H 9.003557 2.488677 4.907939 4.832004 1.774801 38 H 8.734634 4.038609 2.564730 3.506022 3.447963 39 H 10.467114 4.296943 4.513386 4.671070 3.444043 40 H 13.940326 4.520141 6.127554 4.696902 6.459990 41 H 12.944524 5.781687 6.577697 6.218654 5.487924 42 H 11.991108 4.678808 3.637618 2.535338 6.706587 43 H 6.619907 5.167464 4.629944 5.200434 5.930456 44 H 11.464914 6.865116 4.777784 5.186223 7.124156 45 H 4.587562 6.826818 5.993515 7.001157 6.635721 46 H 4.601497 5.589829 4.455416 5.929138 3.817604 47 H 2.673790 8.951776 7.780557 9.068210 8.134888 48 H 2.673132 8.066133 6.689253 8.290359 6.069886 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960498 4.799585 0.000000 39 H 3.088047 4.628133 2.393977 0.000000 40 H 4.983762 6.205705 5.989704 4.955669 0.000000 41 H 4.457565 6.227729 4.728974 2.502537 4.297242 42 H 6.207364 6.992188 4.582394 5.347783 4.209570 43 H 6.843346 5.656731 6.599114 8.271681 9.361402 44 H 7.147115 8.296638 3.769570 4.603988 6.602424 45 H 7.950040 6.661794 7.479949 9.249011 11.194626 46 H 5.529029 4.944576 4.338265 5.922170 9.465319 47 H 9.687233 8.461200 8.854944 10.690896 13.299166 48 H 7.836159 7.198834 6.441500 8.002421 11.899780 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430332 7.506870 0.000000 44 H 5.508090 4.168238 9.338728 0.000000 45 H 11.601077 9.305269 2.268875 10.390874 0.000000 46 H 8.400492 8.012735 4.772830 7.647709 4.294946 47 H 13.148248 11.264221 4.704687 11.662966 2.461864 48 H 10.447036 10.245244 6.322077 9.321091 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9877101736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2361 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000588 -0.000003190 -0.000002017 2 9 0.000000406 -0.000002424 -0.000000307 3 9 -0.000000146 0.000001262 0.000000245 4 8 -0.000000249 0.000001421 0.000000614 5 7 0.000000164 -0.000001128 0.000002955 6 7 0.000000212 -0.000000143 -0.000001470 7 7 -0.000000327 0.000000262 0.000003708 8 7 -0.000000085 -0.000001226 0.000005030 9 7 -0.000000323 0.000002777 -0.000000621 10 6 0.000000049 -0.000000046 0.000000183 11 6 0.000000203 -0.000000446 -0.000001606 12 6 0.000000098 -0.000001444 0.000001431 13 6 0.000000013 0.000000377 0.000000142 14 6 0.000000018 0.000001008 -0.000002795 15 6 0.000000114 -0.000001103 -0.000001498 16 6 -0.000000002 -0.000000923 0.000000029 17 6 -0.000000361 0.000001939 0.000000415 18 6 0.000000359 -0.000001117 -0.000001516 19 6 0.000000125 -0.000000602 -0.000000077 20 6 -0.000000446 0.000002229 0.000000516 21 6 -0.000000071 -0.000001967 0.000003741 22 6 0.000000558 -0.000002745 -0.000001835 23 6 -0.000000181 0.000000995 0.000000166 24 6 0.000000072 -0.000000320 -0.000001353 25 6 -0.000000324 0.000000074 0.000005217 26 6 0.000000292 -0.000001092 -0.000001707 27 6 -0.000000111 0.000001320 -0.000000848 28 6 0.000000149 -0.000000267 -0.000001631 29 6 -0.000000128 0.000002069 -0.000000508 30 6 0.000000005 0.000001336 -0.000001086 31 6 -0.000000675 0.000001991 -0.000000564 32 1 0.000000370 -0.000001423 -0.000002005 33 1 0.000000121 -0.000001422 0.000001554 34 1 0.000000339 -0.000002588 0.000000962 35 1 -0.000000161 0.000002015 -0.000002404 36 1 -0.000000068 0.000001490 -0.000002795 37 1 0.000000139 0.000000669 -0.000004042 38 1 -0.000000381 0.000001556 0.000001827 39 1 -0.000000463 0.000002898 0.000000661 40 1 0.000000271 -0.000001605 -0.000000268 41 1 -0.000000573 0.000003470 0.000000704 42 1 0.000000292 -0.000003137 0.000003286 43 1 0.000000716 -0.000003745 -0.000001884 44 1 -0.000000534 0.000001013 0.000006059 45 1 0.000000502 -0.000002365 -0.000002088 46 1 -0.000000267 0.000001916 -0.000000579 47 1 0.000000235 -0.000000954 -0.000001735 48 1 -0.000000534 0.000003334 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001652 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 0.000000054 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= 1.00D-11 DEPred=-3.35D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.06509519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60591 0.39409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 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-3.13882 D115 3.13992 -0.00000 -0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14114 0.00000 0.00000 -0.00000 -0.00000 3.14114 D123 -3.14050 0.00000 -0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.004755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755231 -1.554419 2.612607 2 9 0 -3.554105 -0.918775 1.742597 3 9 0 -6.940546 -0.985251 -1.485658 4 8 0 -0.784113 0.303322 -1.225320 5 7 0 -2.199468 2.004259 0.782270 6 7 0 1.568151 -1.038746 0.239109 7 7 0 -1.991286 2.741568 -0.328042 8 7 0 -3.824357 3.467275 0.764461 9 7 0 8.693697 0.786790 -1.728502 10 6 0 -1.506139 -0.181085 -0.119021 11 6 0 -0.868130 -1.540065 0.288618 12 6 0 -1.384161 0.833168 1.043665 13 6 0 -2.976524 -0.397994 -0.489643 14 6 0 -0.782420 -2.491863 -0.907174 15 6 0 0.497502 -1.352362 0.898666 16 6 0 -3.934370 -0.761373 0.455044 17 6 0 -3.421656 -0.240883 -1.802849 18 6 0 2.667398 -0.934177 1.067753 19 6 0 -5.270292 -0.964683 0.156680 20 6 0 -4.753941 -0.436067 -2.156030 21 6 0 -3.301371 2.439504 1.411897 22 6 0 2.413730 -1.176038 2.390424 23 6 0 -5.653380 -0.794656 -1.165178 24 6 0 3.971998 -0.574269 0.481007 25 6 0 -2.989397 3.607826 -0.293975 26 6 0 5.156427 -0.667182 1.223945 27 6 0 4.031457 -0.129925 -0.846074 28 6 0 6.373255 -0.315984 0.661499 29 6 0 5.243968 0.222270 -1.419665 30 6 0 6.418301 0.131031 -0.664595 31 6 0 7.678717 0.494280 -1.254012 32 1 0 -1.521194 -1.971819 1.054329 33 1 0 -0.339204 1.142118 1.125826 34 1 0 -1.713617 0.407223 1.991262 35 1 0 -0.121850 -2.072999 -1.666976 36 1 0 -1.771671 -2.649978 -1.342654 37 1 0 -0.383973 -3.456946 -0.587208 38 1 0 -1.023636 1.239238 -1.343985 39 1 0 -2.696363 0.033160 -2.559914 40 1 0 -5.980227 -1.242346 0.925481 41 1 0 -5.096634 -0.315101 -3.176441 42 1 0 -3.668946 1.986787 2.322328 43 1 0 3.092677 -1.145379 3.229618 44 1 0 -3.111385 4.364574 -1.055461 45 1 0 5.134118 -1.027895 2.246519 46 1 0 3.114022 -0.062665 -1.418737 47 1 0 7.287977 -0.391032 1.238517 48 1 0 5.287324 0.568382 -2.446229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441997 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533263 4.239683 6.295225 0.000000 5 N 4.974391 3.361755 6.046361 2.987781 0.000000 6 N 2.561299 5.339698 8.681912 3.078774 4.873382 7 N 5.886109 4.486431 6.302732 2.864859 1.348984 8 N 7.043130 4.501914 5.882063 4.817978 2.186549 9 N 9.345894 12.843915 15.736221 9.503463 11.244877 10 C 3.802845 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350599 2.386869 3.818165 12 C 3.569194 2.875147 6.370050 2.406052 1.450692 13 C 4.988714 2.363833 4.129211 2.416554 2.827083 14 C 3.953737 4.144651 6.366085 2.813234 5.007730 15 C 1.744948 4.161219 7.819484 2.982473 4.307447 16 C 5.222677 1.351728 3.585183 3.725765 3.281110 17 C 6.218360 3.612100 3.610718 2.754329 3.635552 18 C 2.535283 6.258016 9.941584 4.324641 5.692301 19 C 6.533475 2.337207 2.342529 4.862466 4.316937 20 C 7.371675 4.107543 2.352072 4.143966 4.595011 21 C 5.818002 3.383974 5.776535 4.225491 1.341662 22 C 1.715563 6.008404 10.127333 5.048595 5.829412 23 C 7.477913 3.588525 1.340086 4.991887 4.853450 24 C 3.981458 7.638882 11.095958 5.128578 6.695264 25 C 7.008511 4.995663 6.174791 4.080493 2.086557 26 C 4.699585 8.729586 12.400801 6.498523 7.838423 27 C 4.972456 8.053835 11.023860 4.849871 6.784591 28 C 6.074763 10.004230 13.502425 7.427755 8.881987 29 C 6.290040 9.418491 12.244380 6.031757 7.964217 30 C 6.756564 10.312398 13.430526 7.226262 8.936909 31 C 8.190396 11.711221 14.695766 8.465033 10.198286 32 H 2.790083 2.390679 6.065824 3.303992 4.042681 33 H 3.267969 3.868240 7.411022 2.535628 2.078918 34 H 3.213926 2.281995 6.430298 3.349803 2.061125 35 H 4.399208 4.973711 6.907292 2.506104 5.190312 36 H 4.819707 3.961427 5.432221 3.116251 5.134221 37 H 3.893098 4.681884 7.064356 3.834960 5.915763 38 H 5.159797 4.537321 6.322835 0.973340 2.547311 39 H 6.417856 4.489265 4.494917 2.347515 3.911818 40 H 6.950552 2.580395 2.608045 5.832207 4.985487 41 H 8.324260 5.190448 2.589954 4.773589 5.426268 42 H 5.674305 2.965058 5.834135 4.872589 2.128720 43 H 2.451871 6.814859 11.087156 6.080684 6.626956 44 H 7.964918 5.994907 6.593040 4.683889 3.127289 45 H 4.425596 8.703509 12.638373 6.989368 8.069664 46 H 4.903158 7.429056 10.097028 3.920053 6.111447 47 H 6.776309 10.866617 14.499141 8.468250 9.795775 48 H 7.116037 9.895897 12.363546 6.198647 8.278708 6 7 8 9 10 6 N 0.000000 7 N 5.223220 0.000000 8 N 7.046940 2.253966 0.000000 9 N 7.614295 10.952229 13.042298 0.000000 10 C 3.211712 2.970010 4.411940 10.371300 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555652 12 C 3.587132 2.427380 3.601532 10.452286 1.547717 13 C 4.647119 3.294490 4.151133 11.795446 1.531810 14 C 2.991772 5.402366 6.896309 10.060862 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534197 16 C 5.513738 4.081593 4.241381 12.908631 2.561756 17 C 5.450169 3.621606 4.528100 12.159088 2.551089 18 C 1.380554 6.096120 7.849054 6.862728 4.403861 19 C 6.839341 4.972237 4.701317 14.199105 3.854723 20 C 6.787397 4.590334 4.962809 13.509890 3.842218 21 C 6.098024 2.198852 1.322498 12.509006 3.526195 22 C 2.315601 6.491677 7.944674 7.762489 4.759477 23 C 7.360850 5.159129 5.023235 14.444962 4.320940 24 C 2.460230 6.870960 8.786215 5.387843 5.524908 25 C 6.530395 1.322040 1.355434 12.104164 4.072654 26 C 3.739477 8.069575 9.897442 4.831486 6.813930 27 C 2.841031 6.692329 8.789055 4.832756 5.585355 28 C 4.877481 8.960656 10.877267 3.508941 7.919107 29 C 4.225319 7.738695 9.875980 3.509230 6.886095 30 C 5.070406 8.811886 10.866682 2.596025 7.949328 31 C 6.474458 9.970792 12.051293 1.157967 9.279327 32 H 3.328552 4.934365 5.913741 10.940661 2.140959 33 H 3.029923 2.720542 4.205143 9.479808 2.159224 34 H 3.991349 3.302339 3.914612 11.058612 2.200557 35 H 2.749353 5.335503 7.093313 9.268012 2.809227 36 H 4.031434 5.490577 6.787801 11.021987 2.768251 37 H 3.215786 6.408760 7.849082 10.085432 3.494241 38 H 3.796414 2.055597 4.153761 9.735457 1.936663 39 H 5.212446 3.579645 4.910905 11.445203 2.724058 40 H 7.582253 5.775339 5.182107 15.049421 4.715371 41 H 7.523895 5.205746 5.608544 13.909850 4.717778 42 H 6.396939 3.226252 2.154750 13.064615 3.916324 43 H 3.358377 7.322021 8.671733 7.725779 5.769953 44 H 7.264285 2.101882 2.150719 12.353683 4.910881 45 H 4.092180 8.462187 10.131996 5.635998 7.099710 46 H 2.467976 5.926003 8.085044 5.652460 4.800955 47 H 5.842496 9.918267 11.772648 3.488053 8.900756 48 H 4.860674 7.885913 10.086370 3.488010 7.220023 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061489 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845130 4.493057 17 C 3.547196 3.661641 1.395470 3.582556 4.888084 18 C 3.670710 4.420319 5.879356 4.269423 2.216285 19 C 4.441566 4.372760 2.449539 4.858504 5.828233 20 C 4.721721 4.817097 2.436700 4.643158 6.143975 21 C 4.797852 2.528162 3.431147 6.003464 5.391947 22 C 3.914168 4.502737 6.160761 4.777125 2.434822 23 C 5.056459 5.074941 2.789130 5.164623 6.511823 24 C 4.939293 5.566498 7.018204 5.311187 3.584967 25 C 5.598212 3.473441 4.010617 6.515595 6.179347 26 C 6.158900 6.712886 8.315873 6.568184 4.720261 27 C 5.223215 5.816148 7.022158 5.362453 4.126416 28 C 7.353575 7.851375 9.420734 7.641916 5.971164 29 C 6.586486 7.097414 8.296153 6.629217 5.512083 30 C 7.536130 8.018077 9.411335 7.667386 6.300802 31 C 8.920026 9.355743 10.719822 8.979321 7.721008 32 H 1.095088 2.808353 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455016 4.187523 2.640854 34 H 2.721356 1.089914 2.897964 4.203899 3.029679 35 H 2.159930 4.169750 3.512965 1.090458 2.735953 36 H 2.170102 4.239928 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722884 38 H 3.227089 2.448620 2.687788 3.764320 3.749631 39 H 3.732507 3.917610 2.133169 3.573579 4.907364 40 H 5.160210 5.044358 3.426038 5.651293 6.478719 41 H 5.602447 5.736748 3.423540 5.338568 6.998341 42 H 4.941582 2.861129 3.751507 6.230572 5.525940 43 H 4.949066 5.360515 7.157283 5.826015 3.494440 44 H 6.457825 4.456508 4.797958 7.242707 7.037474 45 H 6.334246 6.884648 8.582883 6.862537 4.839441 46 H 4.577696 5.205726 6.170123 4.620061 3.725567 47 H 8.291240 8.760286 10.408966 8.610970 6.866601 48 H 7.057942 7.533803 8.547123 6.969619 6.149795 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400275 4.187306 6.864864 4.128040 4.807179 22 C 6.649513 7.246363 1.368322 8.004904 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908624 7.745531 1.475054 9.256216 9.116747 25 C 4.532539 4.156454 7.381289 5.129661 4.788939 26 C 9.123743 9.106411 2.508176 10.485421 10.473445 27 C 8.096051 7.515093 2.483991 9.392810 8.887797 28 C 10.319309 10.100442 3.778965 11.672525 11.478997 29 C 9.419341 8.686447 3.763420 10.697822 10.046583 30 C 10.451210 9.912552 4.266728 11.768530 11.285609 31 C 11.805141 11.138221 5.704770 13.107078 12.500007 32 H 2.765455 3.843353 4.315227 3.984450 4.807868 33 H 4.122917 4.471167 3.654317 5.449173 5.722862 34 H 2.942334 4.211023 4.673919 4.230574 5.211021 35 H 4.556165 3.776748 4.068853 5.573199 4.937104 36 H 3.387597 2.956005 5.334733 4.162760 3.802225 37 H 4.577960 4.587849 4.291169 5.535419 5.539272 38 H 3.963752 2.855138 4.915683 5.014315 4.169082 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333104 4.694758 7.089094 3.995688 5.206066 43 H 7.564729 8.281327 2.213398 8.911502 9.543467 44 H 5.406872 4.676013 8.122754 5.876322 5.191859 45 H 9.247589 9.498317 2.735504 10.612407 10.840038 46 H 7.326601 6.549380 2.672384 8.578596 7.911250 47 H 11.255757 11.134123 4.655525 12.617828 12.511306 48 H 9.758344 8.770130 4.633547 10.981288 10.095551 21 22 23 24 25 21 C 0.000000 22 C 6.833157 0.000000 23 C 4.757421 8.824172 0.000000 24 C 7.927879 2.536967 9.767620 0.000000 25 C 2.091005 7.699684 5.218971 8.157912 0.000000 26 C 9.012279 3.023574 11.071409 1.401236 9.323853 27 C 8.091400 3.766472 9.712866 1.400757 7.972954 28 C 10.087328 4.405305 12.173981 2.421843 10.196493 29 C 9.271283 4.947959 10.947652 2.421763 8.973152 30 C 10.203572 5.203668 12.117465 2.791819 10.036446 31 C 11.465308 6.617550 13.394554 4.229877 11.154573 32 H 4.770394 4.231080 4.835999 5.697105 5.925031 33 H 3.246456 3.814669 6.102479 4.684895 3.888325 34 H 2.643254 4.438585 5.189350 5.964094 4.134463 35 H 6.320719 4.867874 5.699455 4.860001 6.509972 36 H 5.985846 5.798789 4.305970 6.373699 6.460859 37 H 6.875736 4.679314 5.931988 5.331547 7.535597 38 H 3.771418 5.620930 5.059963 5.619231 3.252222 39 H 4.683140 7.216720 3.372613 7.354128 4.242474 40 H 4.579179 8.521089 2.162894 9.984521 5.827204 41 H 5.644790 9.388118 2.141289 9.781829 5.304566 42 H 1.081180 6.856168 4.882325 8.266407 3.151920 43 H 7.552440 1.079887 9.794425 2.941808 8.485299 44 H 3.135258 8.549819 5.752516 8.770816 1.080467 45 H 9.158435 2.728217 11.316545 2.161790 9.692034 46 H 7.445173 4.029853 8.801559 2.146366 7.210362 47 H 10.962495 5.069656 13.168879 3.406335 11.133904 48 H 9.599579 5.890141 11.099458 3.406530 9.076042 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805988 6.151101 8.075793 7.530079 8.391201 33 H 5.786636 4.960762 6.884676 6.204632 7.063412 34 H 6.995758 6.429999 8.227320 7.750911 8.559086 35 H 6.180126 4.658259 7.120062 5.841354 6.973958 36 H 7.649671 6.346145 8.706548 7.581222 8.675795 37 H 6.462128 5.534628 7.555465 6.775200 7.690936 38 H 6.958583 5.260845 7.820145 6.350024 7.554609 39 H 8.744963 6.944595 9.631063 8.024013 9.310151 40 H 11.155490 10.227888 12.390978 11.559730 12.575293 41 H 11.163002 9.422683 12.094963 10.502527 11.794157 42 H 9.281013 8.591592 10.435847 9.826295 10.682607 43 H 2.917270 4.303920 4.247979 5.302297 5.277679 44 H 9.943389 8.441834 10.715128 9.332912 10.435065 45 H 1.084560 3.403872 2.134143 3.875034 3.386270 46 H 3.394205 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875386 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388706 3.331489 0.000000 34 H 9.937572 2.564120 1.782712 0.000000 35 H 8.222549 3.061683 4.264266 4.697652 0.000000 36 H 9.960124 2.503631 4.746087 4.523809 1.777639 37 H 9.003544 2.488678 4.907940 4.832004 1.774801 38 H 8.734644 4.038609 2.564730 3.506023 3.447964 39 H 10.467106 4.296943 4.513387 4.671072 3.444033 40 H 13.940330 4.520145 6.127556 4.696906 6.459985 41 H 12.944514 5.781687 6.577699 6.218658 5.487911 42 H 11.991132 4.678806 3.637618 2.535338 6.706586 43 H 6.619908 5.167465 4.629946 5.200439 5.930455 44 H 11.464942 6.865115 4.777784 5.186223 7.124157 45 H 4.587562 6.826821 5.993511 7.001157 6.635728 46 H 4.601496 5.589826 4.455454 5.929164 3.817582 47 H 2.673790 8.951777 7.780562 9.068216 8.134890 48 H 2.673132 8.066130 6.689288 8.290385 6.069867 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799586 0.000000 39 H 3.088043 4.628127 2.393976 0.000000 40 H 4.983754 6.205702 5.989702 4.955669 0.000000 41 H 4.457556 6.227719 4.728972 2.502537 4.297242 42 H 6.207361 6.992187 4.582395 5.347790 4.209572 43 H 6.843346 5.656731 6.599112 8.271676 9.361412 44 H 7.147115 8.296639 3.769571 4.603995 6.602419 45 H 7.950047 6.661804 7.479943 9.249004 11.194632 46 H 5.529012 4.944548 4.338289 5.922165 9.465324 47 H 9.687234 8.461201 8.854943 10.690887 13.299171 48 H 7.836143 7.198808 6.441522 8.002415 11.899784 41 42 43 44 45 41 H 0.000000 42 H 6.129718 0.000000 43 H 10.430330 7.506876 0.000000 44 H 5.508097 4.168238 9.338730 0.000000 45 H 11.601072 9.305267 2.268869 10.390867 0.000000 46 H 8.400483 8.012770 4.772833 7.647752 4.294946 47 H 13.148240 11.264228 4.704686 11.662970 2.461864 48 H 10.447025 10.245281 6.322080 9.321139 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872479936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3356 2813. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000648 -0.000003115 -0.000001906 2 9 0.000000408 -0.000002422 -0.000000387 3 9 -0.000000243 0.000001270 0.000000217 4 8 -0.000000231 0.000001452 0.000000658 5 7 -0.000000044 -0.000001268 0.000002898 6 7 0.000000089 -0.000000180 -0.000001515 7 7 -0.000000286 0.000000281 0.000003864 8 7 -0.000000122 -0.000001260 0.000005086 9 7 -0.000000372 0.000002757 -0.000000596 10 6 -0.000000063 0.000000082 0.000000165 11 6 0.000000196 -0.000000407 -0.000001596 12 6 0.000000177 -0.000001443 0.000001344 13 6 -0.000000117 0.000000366 0.000000326 14 6 0.000000020 0.000001035 -0.000002760 15 6 0.000000278 -0.000001153 -0.000001660 16 6 0.000000199 -0.000000849 -0.000000069 17 6 -0.000000359 0.000001903 0.000000416 18 6 0.000000341 -0.000001140 -0.000001483 19 6 0.000000087 -0.000000621 -0.000000102 20 6 -0.000000367 0.000002262 0.000000484 21 6 0.000000051 -0.000001941 0.000003795 22 6 0.000000499 -0.000002771 -0.000001804 23 6 -0.000000140 0.000000925 0.000000258 24 6 0.000000096 -0.000000304 -0.000001375 25 6 -0.000000273 0.000000063 0.000005057 26 6 0.000000225 -0.000001160 -0.000001692 27 6 -0.000000169 0.000001325 -0.000000751 28 6 0.000000188 -0.000000383 -0.000001493 29 6 -0.000000346 0.000002151 -0.000000660 30 6 -0.000000102 0.000001278 -0.000000926 31 6 -0.000000263 0.000002092 -0.000000765 32 1 0.000000310 -0.000001431 -0.000001999 33 1 0.000000140 -0.000001418 0.000001586 34 1 0.000000328 -0.000002595 0.000000931 35 1 -0.000000162 0.000002008 -0.000002410 36 1 -0.000000054 0.000001478 -0.000002784 37 1 0.000000156 0.000000674 -0.000004043 38 1 -0.000000341 0.000001540 0.000001829 39 1 -0.000000506 0.000002912 0.000000682 40 1 0.000000272 -0.000001612 -0.000000258 41 1 -0.000000580 0.000003477 0.000000706 42 1 0.000000290 -0.000003163 0.000003235 43 1 0.000000686 -0.000003721 -0.000001875 44 1 -0.000000544 0.000001034 0.000006043 45 1 0.000000521 -0.000002390 -0.000002149 46 1 -0.000000271 0.000001988 -0.000000559 47 1 0.000000266 -0.000001006 -0.000001771 48 1 -0.000000516 0.000003399 -0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000045 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= 5.55D-11 DEPred=-1.00D-11 R=-5.52D+00 Trust test=-5.52D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-4.67516493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 -0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13742 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00001 -0.00001 3.12640 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 -0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 0.00000 0.00000 -1.02037 D11 1.05647 -0.00000 0.00000 0.00000 0.00000 1.05647 D12 3.12623 0.00000 0.00000 0.00000 0.00000 3.12623 D13 1.96553 -0.00000 0.00000 0.00001 0.00001 1.96554 D14 -2.24082 -0.00000 0.00000 0.00001 0.00001 -2.24080 D15 -0.17105 0.00000 0.00000 0.00001 0.00001 -0.17104 D16 -0.02011 0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 -0.00001 -0.00001 -3.01894 D19 0.12948 -0.00000 0.00000 -0.00001 -0.00001 0.12947 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13942 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 0.00000 0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 -0.00000 0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 -0.00001 -0.00001 -0.92497 D31 1.22747 -0.00000 0.00000 -0.00001 -0.00001 1.22747 D32 -3.00604 0.00000 0.00000 -0.00001 -0.00001 -3.00605 D33 -2.99102 0.00000 0.00000 -0.00001 -0.00001 -2.99102 D34 -0.83857 -0.00000 0.00000 -0.00001 -0.00001 -0.83858 D35 1.21110 0.00000 0.00000 -0.00001 -0.00001 1.21109 D36 1.16896 0.00000 0.00000 -0.00000 -0.00000 1.16896 D37 -2.96178 -0.00000 0.00000 -0.00000 -0.00000 -2.96179 D38 -0.91211 0.00000 0.00000 -0.00000 -0.00000 -0.91212 D39 1.29118 0.00000 0.00000 -0.00000 -0.00000 1.29118 D40 -0.78926 0.00000 0.00000 -0.00000 -0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 -0.00000 -0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 -0.00000 -0.00000 -2.94435 D43 1.25839 0.00000 0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85262 D45 -0.83184 -0.00000 0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 -0.00000 -0.00000 -2.91229 D47 1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25989 D48 -3.04127 -0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 0.00000 0.00000 0.00000 0.00000 0.10202 D50 1.18382 0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 0.00000 0.00000 -0.00000 -0.00000 -1.95608 D52 -0.93495 -0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 D54 1.10698 0.00000 0.00000 -0.00001 -0.00001 1.10697 D55 -0.99398 0.00000 0.00000 -0.00001 -0.00001 -0.99398 D56 -3.08675 0.00000 0.00000 -0.00001 -0.00001 -3.08675 D57 -1.06129 -0.00000 0.00000 -0.00001 -0.00001 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D59 1.02817 -0.00000 0.00000 -0.00001 -0.00001 1.02817 D60 -3.12773 0.00000 0.00000 -0.00001 -0.00001 -3.12774 D61 1.05450 -0.00000 0.00000 -0.00001 -0.00001 1.05449 D62 -1.03827 -0.00000 0.00000 -0.00001 -0.00001 -1.03828 D63 1.86203 0.00000 0.00000 -0.00000 -0.00000 1.86203 D64 -1.28189 0.00000 0.00000 -0.00000 -0.00000 -1.28189 D65 -2.25747 0.00000 0.00000 -0.00000 -0.00000 -2.25748 D66 0.88179 -0.00000 0.00000 -0.00000 -0.00000 0.88179 D67 -0.17287 0.00000 0.00000 -0.00000 -0.00000 -0.17287 D68 2.96639 -0.00000 0.00000 -0.00001 -0.00001 2.96639 D69 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 -0.00000 0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 -0.00000 0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 0.00000 0.00000 -3.13262 D77 3.13609 0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12638 0.00000 0.00000 0.00001 0.00001 -3.12637 D87 3.13878 0.00000 0.00000 -0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95587 0.00000 0.00000 0.00007 0.00007 -2.95580 D90 0.18583 0.00000 0.00000 0.00007 0.00007 0.18590 D91 0.19417 0.00000 0.00000 0.00007 0.00007 0.19424 D92 -2.94731 0.00000 0.00000 0.00007 0.00007 -2.94724 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 -0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02160 -0.00000 0.00000 0.00001 0.00001 0.02160 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12011 0.00000 0.00000 0.00001 0.00001 -3.12010 D105 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12404 -0.00000 0.00000 -0.00001 -0.00001 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01090 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14114 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.587625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554388 2.612620 2 9 0 -3.554110 -0.918773 1.742598 3 9 0 -6.940539 -0.985280 -1.485668 4 8 0 -0.784112 0.303323 -1.225316 5 7 0 -2.199480 2.004264 0.782260 6 7 0 1.568152 -1.038740 0.239115 7 7 0 -1.991296 2.741568 -0.328055 8 7 0 -3.824364 3.467285 0.764446 9 7 0 8.693702 0.786770 -1.728511 10 6 0 -1.506140 -0.181082 -0.119017 11 6 0 -0.868128 -1.540058 0.288631 12 6 0 -1.384170 0.833177 1.043665 13 6 0 -2.976524 -0.397998 -0.489642 14 6 0 -0.782418 -2.491864 -0.907155 15 6 0 0.497504 -1.352348 0.898676 16 6 0 -3.934371 -0.761378 0.455043 17 6 0 -3.421652 -0.240895 -1.802850 18 6 0 2.667401 -0.934166 1.067757 19 6 0 -5.270291 -0.964697 0.156675 20 6 0 -4.753935 -0.436087 -2.156035 21 6 0 -3.301380 2.439516 1.411886 22 6 0 2.413733 -1.176013 2.390431 23 6 0 -5.653375 -0.794677 -1.165184 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989404 3.607829 -0.293992 26 6 0 5.156440 -0.667252 1.223921 27 6 0 4.031450 -0.129854 -0.846051 28 6 0 6.373268 -0.316059 0.661473 29 6 0 5.243961 0.222336 -1.419644 30 6 0 6.418304 0.131023 -0.664599 31 6 0 7.678721 0.494265 -1.254018 32 1 0 -1.521191 -1.971808 1.054345 33 1 0 -0.339215 1.142130 1.125830 34 1 0 -1.713631 0.407235 1.991262 35 1 0 -0.121853 -2.073001 -1.666963 36 1 0 -1.771670 -2.649988 -1.342629 37 1 0 -0.383964 -3.456942 -0.587184 38 1 0 -1.023637 1.239238 -1.343985 39 1 0 -2.696358 0.033149 -2.559914 40 1 0 -5.980226 -1.242360 0.925476 41 1 0 -5.096625 -0.315127 -3.176448 42 1 0 -3.668956 1.986803 2.322320 43 1 0 3.092682 -1.145342 3.229624 44 1 0 -3.111391 4.364573 -1.055481 45 1 0 5.134137 -1.028024 2.246475 46 1 0 3.114007 -0.062539 -1.418695 47 1 0 7.287998 -0.391167 1.238470 48 1 0 5.287310 0.568501 -2.446191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737549 4.679105 0.000000 4 O 4.533257 4.239684 6.295227 0.000000 5 N 4.974390 3.361758 6.046363 2.987780 0.000000 6 N 2.561299 5.339702 8.681910 3.078772 4.873390 7 N 5.886105 4.486434 6.302735 2.864857 1.348984 8 N 7.043129 4.501925 5.882083 4.817981 2.186549 9 N 9.345893 12.843923 15.736220 9.503466 11.244895 10 C 3.802844 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116811 6.350597 2.386869 3.818165 12 C 3.569192 2.875148 6.370051 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827082 14 C 3.953738 4.144644 6.366076 2.813236 5.007729 15 C 1.744949 4.161221 7.819483 2.982470 4.307449 16 C 5.222681 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754331 3.635552 18 C 2.535283 6.258022 9.941584 4.324639 5.692311 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371676 4.107542 2.352072 4.143967 4.595011 21 C 5.818002 3.383984 5.776550 4.225493 1.341662 22 C 1.715563 6.008411 10.127336 5.048591 5.829418 23 C 7.477916 3.588525 1.340086 4.991888 4.853453 24 C 3.981457 7.638889 11.095957 5.128577 6.695277 25 C 7.008508 4.995670 6.174804 4.080494 2.086557 26 C 4.699586 8.729602 12.400803 6.498533 7.838470 27 C 4.972453 8.053832 11.023856 4.849858 6.784567 28 C 6.074763 10.004245 13.502427 7.427765 8.882032 29 C 6.290038 9.418490 12.244375 6.031748 7.964199 30 C 6.756563 10.312405 13.430524 7.226264 8.936926 31 C 8.190394 11.711229 14.695764 8.465036 10.198303 32 H 2.790084 2.390676 6.065825 3.303992 4.042679 33 H 3.267961 3.868239 7.411024 2.535630 2.078918 34 H 3.213929 2.281993 6.430296 3.349802 2.061125 35 H 4.399212 4.973704 6.907277 2.506104 5.190310 36 H 4.819707 3.961416 5.432211 3.116260 5.134222 37 H 3.893099 4.681880 7.064352 3.834961 5.915762 38 H 5.159791 4.537323 6.322839 0.973340 2.547310 39 H 6.417855 4.489265 4.494917 2.347516 3.911817 40 H 6.950556 2.580395 2.608046 5.832207 4.985490 41 H 8.324261 5.190448 2.589954 4.773591 5.426269 42 H 5.674308 2.965071 5.834150 4.872592 2.128720 43 H 2.451872 6.814867 11.087160 6.080678 6.626959 44 H 7.964914 5.994914 6.593054 4.683890 3.127289 45 H 4.425598 8.703531 12.638375 6.989384 8.069735 46 H 4.903155 7.429043 10.097021 3.920023 6.111384 47 H 6.776311 10.866638 14.499144 8.468265 9.795839 48 H 7.116034 9.895890 12.363540 6.198630 8.278667 6 7 8 9 10 6 N 0.000000 7 N 5.223225 0.000000 8 N 7.046947 2.253966 0.000000 9 N 7.614295 10.952246 13.042315 0.000000 10 C 3.211715 2.970009 4.411944 10.371306 0.000000 11 C 2.487817 4.469242 5.834314 10.045475 1.555652 12 C 3.587141 2.427380 3.601533 10.452302 1.547717 13 C 4.647119 3.294489 4.151142 11.795450 1.531810 14 C 2.991770 5.402365 6.896314 10.060860 2.546497 15 C 1.296017 4.945619 6.474985 8.868799 2.534197 16 C 5.513739 4.081594 4.241394 12.908636 2.561756 17 C 5.450167 3.621605 4.528111 12.159088 2.551089 18 C 1.380554 6.096127 7.849063 6.862728 4.403864 19 C 6.839341 4.972240 4.701335 14.199108 3.854723 20 C 6.787395 4.590335 4.962824 13.509888 3.842218 21 C 6.098033 2.198852 1.322498 12.509023 3.526199 22 C 2.315602 6.491679 7.944678 7.762487 4.759478 23 C 7.360848 5.159132 5.023254 14.444962 4.320940 24 C 2.460231 6.870970 8.786226 5.387843 5.524912 25 C 6.530400 1.322039 1.355434 12.104180 4.072656 26 C 3.739472 8.069623 9.897492 4.831486 6.813943 27 C 2.841037 6.692298 8.789023 4.832756 5.585348 28 C 4.877478 8.960702 10.877316 3.508941 7.919120 29 C 4.225324 7.738672 9.875954 3.509230 6.886091 30 C 5.070406 8.811900 10.866696 2.596025 7.949333 31 C 6.474458 9.970808 12.051308 1.157967 9.279332 32 H 3.328552 4.934364 5.913745 10.940661 2.140959 33 H 3.029935 2.720543 4.205141 9.479828 2.159224 34 H 3.991361 3.302339 3.914611 11.058632 2.200556 35 H 2.749354 5.335500 7.093314 9.268014 2.809225 36 H 4.031433 5.490580 6.787809 11.021988 2.768254 37 H 3.215778 6.408759 7.849088 10.085421 3.494241 38 H 3.796414 2.055595 4.153763 9.735464 1.936663 39 H 5.212443 3.579642 4.910912 11.445201 2.724058 40 H 7.582253 5.775343 5.182126 15.049424 4.715370 41 H 7.523892 5.205746 5.608559 13.909846 4.717778 42 H 6.396949 3.226252 2.154750 13.064633 3.916328 43 H 3.358377 7.322020 8.671734 7.725774 5.769953 44 H 7.264289 2.101882 2.150719 12.353698 4.910883 45 H 4.092170 8.462258 10.132076 5.635999 7.099728 46 H 2.467989 5.925928 8.084971 5.652460 4.800935 47 H 5.842491 9.918333 11.772721 3.488053 8.900774 48 H 4.860681 7.885862 10.086315 3.488010 7.220012 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845123 4.493058 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670710 4.420329 5.879358 4.269421 2.216285 19 C 4.441564 4.372761 2.449539 4.858496 5.828233 20 C 4.721720 4.817097 2.436700 4.643153 6.143973 21 C 4.797856 2.528163 3.431155 6.003468 5.391951 22 C 3.914168 4.502743 6.160763 4.777125 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511823 24 C 4.939292 5.566511 7.018206 5.311184 3.584967 25 C 5.598214 3.473441 4.010622 6.515597 6.179348 26 C 6.158894 6.712925 8.315882 6.568160 4.720256 27 C 5.223221 5.816132 7.022152 5.362476 4.126419 28 C 7.353571 7.851412 9.420742 7.641895 5.971161 29 C 6.586491 7.097404 8.296149 6.629236 5.512086 30 C 7.536130 8.018092 9.411337 7.667384 6.300801 31 C 8.920027 9.355758 10.719825 8.979318 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640856 34 H 2.721356 1.089914 2.897961 4.203897 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735955 36 H 2.170102 4.239928 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573579 4.907362 40 H 5.160207 5.044358 3.426037 5.651283 6.478719 41 H 5.602447 5.736748 3.423540 5.338563 6.998339 42 H 4.941587 2.861129 3.751515 6.230576 5.525947 43 H 4.949067 5.360519 7.157284 5.826016 3.494441 44 H 6.457827 4.456508 4.797963 7.242710 7.037474 45 H 6.334234 6.884704 8.582895 6.862494 4.839433 46 H 4.577709 5.205682 6.170108 4.620110 3.725574 47 H 8.291233 8.760335 10.408978 8.610938 6.866596 48 H 7.057952 7.533777 8.547113 6.969652 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632395 6.767391 0.000000 19 C 1.383852 2.789462 7.989866 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400286 4.187314 6.864874 4.128054 4.807189 22 C 6.649517 7.246363 1.368321 8.004908 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908628 7.745530 1.475054 9.256219 9.116745 25 C 4.532547 4.156461 7.381295 5.129672 4.788948 26 C 9.123753 9.106414 2.508175 10.485428 10.473446 27 C 8.096046 7.515086 2.483990 9.392806 8.887791 28 C 10.319319 10.100445 3.778964 11.672533 11.478998 29 C 9.419337 8.686442 3.763419 10.697819 10.046577 30 C 10.451213 9.912552 4.266727 11.768533 11.285607 31 C 11.805145 11.138221 5.704769 13.107080 12.500005 32 H 2.765455 3.843355 4.315227 3.984450 4.807870 33 H 4.122917 4.471168 3.654329 5.449174 5.722863 34 H 2.942331 4.211020 4.673934 4.230571 5.211018 35 H 4.556155 3.776738 4.068855 5.573187 4.937090 36 H 3.387587 2.956006 5.334731 4.162748 3.802222 37 H 4.577957 4.587848 4.291160 5.535414 5.539270 38 H 3.963753 2.855141 4.915683 5.014318 4.169084 39 H 3.354686 1.083650 6.547183 3.873072 2.148703 40 H 2.153642 3.872079 8.654287 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333117 4.694766 7.089105 3.995703 5.206077 43 H 7.564734 8.281326 2.213397 8.911508 9.543467 44 H 5.406880 4.676019 8.122759 5.876333 5.191869 45 H 9.247603 9.498322 2.735502 10.612417 10.840039 46 H 7.326588 6.549368 2.672384 8.578586 7.911240 47 H 11.255771 11.134128 4.655525 12.617839 12.511308 48 H 9.758336 8.770121 4.633547 10.981282 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757434 8.824174 0.000000 24 C 7.927892 2.536966 9.767619 0.000000 25 C 2.091006 7.699686 5.218982 8.157922 0.000000 26 C 9.012328 3.023577 11.071412 1.401236 9.323902 27 C 8.091374 3.766467 9.712861 1.400757 7.972919 28 C 10.087375 4.405307 12.173984 2.421843 10.196541 29 C 9.271262 4.947953 10.947648 2.421763 8.973124 30 C 10.203587 5.203666 12.117465 2.791818 10.036459 31 C 11.465325 6.617548 13.394554 4.229876 11.154588 32 H 4.770397 4.231081 4.836000 5.697104 5.925033 33 H 3.246453 3.814673 6.102480 4.684911 3.888324 34 H 2.643254 4.438597 5.189347 5.964111 4.134463 35 H 6.320721 4.867878 5.699441 4.860003 6.509971 36 H 5.985851 5.798788 4.305961 6.373698 6.460866 37 H 6.875741 4.679309 5.931984 5.331536 7.535600 38 H 3.771420 5.620926 5.059966 5.619233 3.252222 39 H 4.683145 7.216718 3.372613 7.354126 4.242477 40 H 4.579194 8.521094 2.162894 9.984524 5.827216 41 H 5.644800 9.388117 2.141289 9.781825 5.304575 42 H 1.081180 6.856177 4.882339 8.266422 3.151920 43 H 7.552444 1.079887 9.794428 2.941806 8.485298 44 H 3.135258 8.549819 5.752528 8.770824 1.080467 45 H 9.158511 2.728226 11.316549 2.161789 9.692111 46 H 7.445110 4.029845 8.801550 2.146367 7.210283 47 H 10.962562 5.069660 13.168885 3.406335 11.133975 48 H 9.599534 5.890134 11.099451 3.406530 9.075983 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151107 8.075787 7.530084 8.391201 33 H 5.786684 4.960743 6.884720 6.204621 7.063430 34 H 6.995799 6.429990 8.227359 7.750907 8.559104 35 H 6.180106 4.658287 7.120046 5.841378 6.973960 36 H 7.649648 6.346169 8.706530 7.581243 8.675795 37 H 6.462084 5.534654 7.555426 6.775220 7.690926 38 H 6.958606 5.260822 7.820167 6.350007 7.554614 39 H 8.744964 6.944587 9.631064 8.024006 9.310149 40 H 11.155498 10.227885 12.390986 11.559727 12.575296 41 H 11.163000 9.422676 12.094961 10.502521 11.794153 42 H 9.281062 8.591570 10.435893 9.826278 10.682623 43 H 2.917278 4.303909 4.247983 5.302287 5.277674 44 H 9.943439 8.441796 10.715177 9.332880 10.435077 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388726 3.331484 0.000000 34 H 9.937591 2.564116 1.782712 0.000000 35 H 8.222551 3.061683 4.264271 4.697652 0.000000 36 H 9.960124 2.503628 4.746091 4.523805 1.777639 37 H 9.003532 2.488680 4.907941 4.832003 1.774800 38 H 8.734650 4.038609 2.564732 3.506023 3.447964 39 H 10.467104 4.296946 4.513388 4.671070 3.444025 40 H 13.940334 4.520143 6.127555 4.696902 6.459972 41 H 12.944509 5.781689 6.577700 6.218656 5.487898 42 H 11.991149 4.678810 3.637614 2.535337 6.706588 43 H 6.619903 5.167466 4.629946 5.200450 5.930460 44 H 11.464957 6.865117 4.777784 5.186223 7.124157 45 H 4.587563 6.826807 5.993579 7.001216 6.635692 46 H 4.601497 5.589839 4.455399 5.929130 3.817641 47 H 2.673790 8.951768 7.780622 9.068267 8.134864 48 H 2.673132 8.066139 6.689258 8.290366 6.069907 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088050 4.628128 2.393978 0.000000 40 H 4.983740 6.205696 5.989704 4.955669 0.000000 41 H 4.457554 6.227718 4.728975 2.502537 4.297242 42 H 6.207365 6.992192 4.582397 5.347796 4.209588 43 H 6.843346 5.656729 6.599106 8.271673 9.361419 44 H 7.147123 8.296641 3.769572 4.603999 6.602431 45 H 7.950006 6.661734 7.479977 9.249006 11.194643 46 H 5.529061 4.944611 4.338237 5.922151 9.465315 47 H 9.687205 8.461146 8.854974 10.690890 13.299183 48 H 7.836180 7.198850 6.441490 8.002405 11.899778 41 42 43 44 45 41 H 0.000000 42 H 6.129728 0.000000 43 H 10.430329 7.506883 0.000000 44 H 5.508107 4.168238 9.338727 0.000000 45 H 11.601069 9.305342 2.268895 10.390946 0.000000 46 H 8.400474 8.012714 4.772818 7.647668 4.294946 47 H 13.148239 11.264294 4.704695 11.663043 2.461865 48 H 10.447018 10.245242 6.322066 9.321074 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866446275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3388 3203. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000608 -0.000003170 -0.000002078 2 9 0.000000387 -0.000002409 -0.000000316 3 9 -0.000000163 0.000001255 0.000000266 4 8 -0.000000306 0.000001395 0.000000620 5 7 0.000000159 -0.000001052 0.000003088 6 7 0.000000325 -0.000000174 -0.000001535 7 7 -0.000000201 0.000000156 0.000003824 8 7 -0.000000136 -0.000001235 0.000005023 9 7 -0.000000382 0.000002726 -0.000000613 10 6 -0.000000006 -0.000000039 0.000000213 11 6 0.000000111 -0.000000408 -0.000001658 12 6 0.000000036 -0.000001369 0.000001419 13 6 -0.000000002 0.000000397 -0.000000034 14 6 0.000000024 0.000000965 -0.000002838 15 6 0.000000180 -0.000001116 -0.000001334 16 6 -0.000000044 -0.000000933 0.000000006 17 6 -0.000000253 0.000001921 0.000000539 18 6 0.000000091 -0.000001113 -0.000001633 19 6 0.000000256 -0.000000620 0.000000070 20 6 -0.000000469 0.000002223 0.000000539 21 6 0.000000016 -0.000002112 0.000003640 22 6 0.000000625 -0.000002790 -0.000001728 23 6 -0.000000203 0.000001020 0.000000038 24 6 0.000000148 -0.000000292 -0.000001358 25 6 -0.000000472 0.000000161 0.000005215 26 6 0.000000340 -0.000001129 -0.000001678 27 6 -0.000000185 0.000001323 -0.000000850 28 6 0.000000088 -0.000000406 -0.000001352 29 6 -0.000000311 0.000002103 -0.000000600 30 6 -0.000000136 0.000001292 -0.000001067 31 6 -0.000000263 0.000002155 -0.000000715 32 1 0.000000375 -0.000001414 -0.000002015 33 1 0.000000135 -0.000001449 0.000001541 34 1 0.000000377 -0.000002560 0.000000939 35 1 -0.000000158 0.000002022 -0.000002390 36 1 -0.000000041 0.000001490 -0.000002782 37 1 0.000000144 0.000000677 -0.000004036 38 1 -0.000000373 0.000001541 0.000001820 39 1 -0.000000473 0.000002915 0.000000682 40 1 0.000000239 -0.000001611 -0.000000283 41 1 -0.000000585 0.000003477 0.000000689 42 1 0.000000310 -0.000003094 0.000003245 43 1 0.000000689 -0.000003739 -0.000001878 44 1 -0.000000516 0.000001029 0.000006028 45 1 0.000000507 -0.000002360 -0.000002135 46 1 -0.000000252 0.000001954 -0.000000551 47 1 0.000000281 -0.000000982 -0.000001762 48 1 -0.000000518 0.000003380 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006028 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 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= -3.55D-11 DEPred=-2.59D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.03770746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 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 NO Predicted change in Energy=-1.612531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554392 2.612619 2 9 0 -3.554110 -0.918771 1.742598 3 9 0 -6.940538 -0.985279 -1.485669 4 8 0 -0.784112 0.303325 -1.225314 5 7 0 -2.199480 2.004265 0.782263 6 7 0 1.568153 -1.038739 0.239116 7 7 0 -1.991295 2.741571 -0.328051 8 7 0 -3.824370 3.467280 0.764444 9 7 0 8.693702 0.786767 -1.728513 10 6 0 -1.506140 -0.181080 -0.119016 11 6 0 -0.868128 -1.540057 0.288631 12 6 0 -1.384170 0.833178 1.043667 13 6 0 -2.976523 -0.397996 -0.489641 14 6 0 -0.782417 -2.491862 -0.907156 15 6 0 0.497504 -1.352347 0.898677 16 6 0 -3.934371 -0.761376 0.455043 17 6 0 -3.421651 -0.240893 -1.802850 18 6 0 2.667401 -0.934166 1.067757 19 6 0 -5.270291 -0.964695 0.156675 20 6 0 -4.753934 -0.436085 -2.156035 21 6 0 -3.301385 2.439511 1.411885 22 6 0 2.413734 -1.176016 2.390431 23 6 0 -5.653374 -0.794676 -1.165185 24 6 0 3.972001 -0.574265 0.481008 25 6 0 -2.989406 3.607828 -0.293990 26 6 0 5.156439 -0.667246 1.223923 27 6 0 4.031451 -0.129861 -0.846053 28 6 0 6.373268 -0.316054 0.661474 29 6 0 5.243962 0.222329 -1.419647 30 6 0 6.418305 0.131022 -0.664600 31 6 0 7.678722 0.494264 -1.254020 32 1 0 -1.521191 -1.971808 1.054345 33 1 0 -0.339215 1.142131 1.125831 34 1 0 -1.713630 0.407235 1.991264 35 1 0 -0.121852 -2.072998 -1.666963 36 1 0 -1.771669 -2.649985 -1.342631 37 1 0 -0.383963 -3.456940 -0.587185 38 1 0 -1.023637 1.239240 -1.343983 39 1 0 -2.696356 0.033151 -2.559913 40 1 0 -5.980227 -1.242358 0.925475 41 1 0 -5.096623 -0.315125 -3.176448 42 1 0 -3.668963 1.986796 2.322317 43 1 0 3.092683 -1.145348 3.229623 44 1 0 -3.111393 4.364573 -1.055479 45 1 0 5.134136 -1.028012 2.246479 46 1 0 3.114008 -0.062550 -1.418699 47 1 0 7.287997 -0.391156 1.238473 48 1 0 5.287311 0.568488 -2.446195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737550 4.679105 0.000000 4 O 4.533259 4.239684 6.295226 0.000000 5 N 4.974392 3.361756 6.046364 2.987780 0.000000 6 N 2.561299 5.339703 8.681910 3.078772 4.873390 7 N 5.886107 4.486433 6.302738 2.864859 1.348984 8 N 7.043132 4.501918 5.882074 4.817979 2.186549 9 N 9.345893 12.843924 15.736219 9.503467 11.244897 10 C 3.802845 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116812 6.350597 2.386869 3.818165 12 C 3.569195 2.875147 6.370051 2.406052 1.450692 13 C 4.988716 2.363833 4.129211 2.416554 2.827083 14 C 3.953737 4.144646 6.366076 2.813236 5.007730 15 C 1.744948 4.161223 7.819483 2.982471 4.307450 16 C 5.222682 1.351728 3.585183 3.725765 3.281111 17 C 6.218361 3.612100 3.610718 2.754330 3.635553 18 C 2.535283 6.258023 9.941584 4.324639 5.692312 19 C 6.533480 2.337207 2.342529 4.862466 4.316939 20 C 7.371676 4.107542 2.352072 4.143966 4.595012 21 C 5.818005 3.383977 5.776543 4.225491 1.341662 22 C 1.715563 6.008414 10.127336 5.048592 5.829420 23 C 7.477917 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638890 11.095957 5.128578 6.695278 25 C 7.008511 4.995666 6.174801 4.080493 2.086557 26 C 4.699586 8.729603 12.400802 6.498532 7.838468 27 C 4.972454 8.053834 11.023855 4.849859 6.784571 28 C 6.074763 10.004246 13.502426 7.427764 8.882031 29 C 6.290038 9.418491 12.244375 6.031749 7.964203 30 C 6.756563 10.312407 13.430523 7.226264 8.936927 31 C 8.190394 11.711230 14.695763 8.465036 10.198305 32 H 2.790084 2.390678 6.065825 3.303992 4.042679 33 H 3.267964 3.868239 7.411024 2.535629 2.078918 34 H 3.213931 2.281994 6.430298 3.349803 2.061125 35 H 4.399211 4.973705 6.907277 2.506104 5.190310 36 H 4.819706 3.961419 5.432211 3.116259 5.134222 37 H 3.893098 4.681883 7.064351 3.834961 5.915763 38 H 5.159793 4.537322 6.322838 0.973340 2.547311 39 H 6.417855 4.489265 4.494917 2.347515 3.911818 40 H 6.950558 2.580395 2.608046 5.832207 4.985490 41 H 8.324261 5.190448 2.589954 4.773590 5.426270 42 H 5.674311 2.965061 5.834141 4.872589 2.128720 43 H 2.451872 6.814870 11.087161 6.080680 6.626962 44 H 7.964916 5.994911 6.593051 4.683889 3.127289 45 H 4.425597 8.703531 12.638374 6.989382 8.069731 46 H 4.903155 7.429046 10.097020 3.920026 6.111392 47 H 6.776310 10.866638 14.499143 8.468264 9.795836 48 H 7.116034 9.895892 12.363539 6.198632 8.278674 6 7 8 9 10 6 N 0.000000 7 N 5.223225 0.000000 8 N 7.046948 2.253966 0.000000 9 N 7.614295 10.952247 13.042320 0.000000 10 C 3.211715 2.970010 4.411941 10.371306 0.000000 11 C 2.487817 4.469243 5.834311 10.045475 1.555652 12 C 3.587141 2.427380 3.601532 10.452303 1.547717 13 C 4.647119 3.294491 4.151136 11.795449 1.531810 14 C 2.991769 5.402367 6.896310 10.060858 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513739 4.081595 4.241387 12.908636 2.561756 17 C 5.450167 3.621608 4.528104 12.159086 2.551089 18 C 1.380554 6.096128 7.849065 6.862728 4.403864 19 C 6.839342 4.972242 4.701327 14.199108 3.854723 20 C 6.787394 4.590338 4.962816 13.509887 3.842218 21 C 6.098033 2.198852 1.322498 12.509027 3.526196 22 C 2.315602 6.491680 7.944682 7.762487 4.759479 23 C 7.360848 5.159134 5.023245 14.444961 4.320940 24 C 2.460230 6.870971 8.786229 5.387843 5.524912 25 C 6.530400 1.322039 1.355434 12.104184 4.072655 26 C 3.739472 8.069619 9.897493 4.831486 6.813942 27 C 2.841037 6.692302 8.789030 4.832756 5.585349 28 C 4.877478 8.960699 10.877317 3.508941 7.919119 29 C 4.225323 7.738676 9.875961 3.509230 6.886092 30 C 5.070406 8.811901 10.866700 2.596025 7.949333 31 C 6.474458 9.970809 12.051313 1.157967 9.279332 32 H 3.328552 4.934365 5.913742 10.940661 2.140959 33 H 3.029935 2.720542 4.205143 9.479829 2.159224 34 H 3.991361 3.302339 3.914612 11.058632 2.200556 35 H 2.749353 5.335502 7.093311 9.268012 2.809225 36 H 4.031432 5.490581 6.787803 11.021985 2.768254 37 H 3.215778 6.408760 7.849084 10.085419 3.494241 38 H 3.796414 2.055597 4.153761 9.735464 1.936663 39 H 5.212441 3.579645 4.910907 11.445199 2.724058 40 H 7.582254 5.775344 5.182117 15.049425 4.715371 41 H 7.523890 5.205749 5.608551 13.909844 4.717778 42 H 6.396950 3.226252 2.154750 13.064638 3.916324 43 H 3.358377 7.322023 8.671740 7.725775 5.769955 44 H 7.264289 2.101882 2.150719 12.353702 4.910882 45 H 4.092171 8.462253 10.132073 5.635999 7.099727 46 H 2.467988 5.925937 8.084980 5.652460 4.800937 47 H 5.842491 9.918328 11.772720 3.488053 8.900773 48 H 4.860680 7.885869 10.086324 3.488010 7.220014 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061485 0.000000 15 C 1.507429 2.887601 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845124 4.493059 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670710 4.420330 5.879358 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858496 5.828234 20 C 4.721719 4.817098 2.436700 4.643152 6.143973 21 C 4.797854 2.528162 3.431149 6.003464 5.391951 22 C 3.914168 4.502745 6.160764 4.777124 2.434822 23 C 5.056457 5.074942 2.789130 5.164615 6.511823 24 C 4.939292 5.566511 7.018206 5.311183 3.584967 25 C 5.598213 3.473441 4.010620 6.515596 6.179348 26 C 6.158894 6.712923 8.315881 6.568161 4.720257 27 C 5.223220 5.816136 7.022153 5.362472 4.126419 28 C 7.353571 7.851410 9.420742 7.641895 5.971161 29 C 6.586490 7.097407 8.296149 6.629232 5.512086 30 C 7.536130 8.018092 9.411337 7.667382 6.300801 31 C 8.920026 9.355759 10.719825 8.979317 7.721008 32 H 1.095088 2.808350 2.641736 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721356 1.089914 2.897963 4.203898 3.029685 35 H 2.159931 4.169750 3.512957 1.090458 2.735954 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764323 3.749629 39 H 3.732506 3.917610 2.133169 3.573578 4.907362 40 H 5.160208 5.044359 3.426037 5.651284 6.478720 41 H 5.602446 5.736748 3.423540 5.338562 6.998338 42 H 4.941583 2.861129 3.751509 6.230571 5.525946 43 H 4.949067 5.360521 7.157285 5.826015 3.494441 44 H 6.457826 4.456508 4.797961 7.242708 7.037474 45 H 6.334235 6.884700 8.582894 6.862497 4.839434 46 H 4.577708 5.205687 6.170109 4.620104 3.725574 47 H 8.291234 8.760333 10.408978 8.610940 6.866596 48 H 7.057951 7.533781 8.547114 6.969648 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632396 6.767390 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400279 4.187308 6.864877 4.128046 4.807183 22 C 6.649518 7.246363 1.368322 8.004909 8.520171 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745529 1.475054 9.256219 9.116744 25 C 4.532544 4.156458 7.381297 5.129669 4.788946 26 C 9.123753 9.106413 2.508175 10.485428 10.473445 27 C 8.096047 7.515085 2.483990 9.392807 8.887790 28 C 10.319319 10.100444 3.778965 11.672533 11.478997 29 C 9.419338 8.686441 3.763419 10.697819 10.046576 30 C 10.451214 9.912550 4.266727 11.768533 11.285606 31 C 11.805145 11.138220 5.704769 13.107080 12.500004 32 H 2.765456 3.843355 4.315227 3.984450 4.807870 33 H 4.122917 4.471168 3.654329 5.449174 5.722863 34 H 2.942332 4.211022 4.673934 4.230573 5.211020 35 H 4.556157 3.776738 4.068853 5.573187 4.937090 36 H 3.387588 2.956005 5.334731 4.162749 3.802221 37 H 4.577958 4.587847 4.291159 5.535414 5.539269 38 H 3.963753 2.855140 4.915684 5.014317 4.169084 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654288 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333108 4.694759 7.089108 3.995693 5.206069 43 H 7.564736 8.281327 2.213398 8.911509 9.543468 44 H 5.406877 4.676017 8.122760 5.876330 5.191867 45 H 9.247603 9.498321 2.735502 10.612417 10.840038 46 H 7.326590 6.549367 2.672384 8.578586 7.911239 47 H 11.255771 11.134127 4.655525 12.617839 12.511307 48 H 9.758337 8.770120 4.633547 10.981282 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757427 8.824175 0.000000 24 C 7.927895 2.536966 9.767619 0.000000 25 C 2.091005 7.699689 5.218979 8.157923 0.000000 26 C 9.012328 3.023577 11.071411 1.401236 9.323901 27 C 8.091380 3.766467 9.712861 1.400757 7.972925 28 C 10.087376 4.405307 12.173984 2.421843 10.196540 29 C 9.271269 4.947954 10.947647 2.421763 8.973130 30 C 10.203591 5.203666 12.117464 2.791818 10.036461 31 C 11.465329 6.617548 13.394553 4.229876 11.154591 32 H 4.770394 4.231081 4.836000 5.697104 5.925031 33 H 3.246455 3.814675 6.102481 4.684911 3.888325 34 H 2.643254 4.438598 5.189349 5.964110 4.134463 35 H 6.320718 4.867876 5.699441 4.860001 6.509970 36 H 5.985847 5.798787 4.305961 6.373697 6.460863 37 H 6.875737 4.679308 5.931984 5.331536 7.535598 38 H 3.771418 5.620928 5.059966 5.619234 3.252221 39 H 4.683141 7.216718 3.372613 7.354124 4.242476 40 H 4.579187 8.521096 2.162894 9.984525 5.827212 41 H 5.644794 9.388117 2.141289 9.781824 5.304572 42 H 1.081180 6.856182 4.882330 8.266425 3.151920 43 H 7.552450 1.079887 9.794429 2.941806 8.485302 44 H 3.135258 8.549822 5.752525 8.770826 1.080467 45 H 9.158508 2.728225 11.316549 2.161789 9.692107 46 H 7.445118 4.029846 8.801550 2.146367 7.210292 47 H 10.962562 5.069660 13.168884 3.406335 11.133973 48 H 9.599542 5.890135 11.099451 3.406530 9.075992 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151106 8.075787 7.530084 8.391201 33 H 5.786681 4.960747 6.884719 6.204624 7.063431 34 H 6.995797 6.429992 8.227357 7.750909 8.559104 35 H 6.180107 4.658283 7.120046 5.841374 6.973958 36 H 7.649649 6.346165 8.706530 7.581240 8.675794 37 H 6.462087 5.534650 7.555428 6.775216 7.690924 38 H 6.958604 5.260825 7.820166 6.350010 7.554615 39 H 8.744963 6.944586 9.631062 8.024004 9.310147 40 H 11.155499 10.227886 12.390987 11.559728 12.575297 41 H 11.162999 9.422675 12.094959 10.502519 11.794151 42 H 9.281063 8.591576 10.435895 9.826284 10.682627 43 H 2.917277 4.303910 4.247982 5.302288 5.277675 44 H 9.943437 8.441802 10.715175 9.332886 10.435079 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388726 3.331485 0.000000 34 H 9.937591 2.564117 1.782712 0.000000 35 H 8.222549 3.061683 4.264271 4.697652 0.000000 36 H 9.960122 2.503629 4.746091 4.523806 1.777639 37 H 9.003531 2.488679 4.907941 4.832004 1.774801 38 H 8.734651 4.038609 2.564731 3.506023 3.447964 39 H 10.467102 4.296945 4.513388 4.671071 3.444024 40 H 13.940334 4.520144 6.127556 4.696904 6.459973 41 H 12.944508 5.781689 6.577700 6.218657 5.487897 42 H 11.991154 4.678806 3.637617 2.535337 6.706585 43 H 6.619904 5.167466 4.629949 5.200452 5.930458 44 H 11.464959 6.865116 4.777784 5.186223 7.124156 45 H 4.587562 6.826808 5.993575 7.001212 6.635694 46 H 4.601497 5.589837 4.455406 5.929134 3.817634 47 H 2.673790 8.951768 7.780618 9.068264 8.134864 48 H 2.673132 8.066138 6.689263 8.290369 6.069901 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088048 4.628126 2.393977 0.000000 40 H 4.983741 6.205697 5.989704 4.955669 0.000000 41 H 4.457553 6.227716 4.728974 2.502537 4.297242 42 H 6.207359 6.992188 4.582395 5.347791 4.209578 43 H 6.843345 5.656727 6.599108 8.271673 9.361421 44 H 7.147121 8.296640 3.769571 4.603997 6.602428 45 H 7.950009 6.661739 7.479974 9.249004 11.194644 46 H 5.529055 4.944604 4.338242 5.922150 9.465316 47 H 9.687206 8.461149 8.854972 10.690888 13.299184 48 H 7.836174 7.198844 6.441494 8.002404 11.899779 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.430329 7.506890 0.000000 44 H 5.508105 4.168238 9.338731 0.000000 45 H 11.601068 9.305341 2.268892 10.390941 0.000000 46 H 8.400473 8.012722 4.772820 7.647677 4.294946 47 H 13.148237 11.264295 4.704694 11.663040 2.461865 48 H 10.447016 10.245250 6.322068 9.321083 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617845 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867136664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3130 2890. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000613 -0.000003130 -0.000001982 2 9 0.000000408 -0.000002442 -0.000000339 3 9 -0.000000212 0.000001267 0.000000240 4 8 -0.000000252 0.000001476 0.000000647 5 7 0.000000013 -0.000001136 0.000002945 6 7 0.000000187 -0.000000166 -0.000001488 7 7 -0.000000286 0.000000095 0.000003822 8 7 -0.000000150 -0.000001208 0.000005107 9 7 -0.000000399 0.000002748 -0.000000586 10 6 -0.000000047 0.000000014 0.000000186 11 6 0.000000144 -0.000000423 -0.000001630 12 6 0.000000086 -0.000001382 0.000001384 13 6 -0.000000091 0.000000369 0.000000154 14 6 0.000000014 0.000000994 -0.000002808 15 6 0.000000258 -0.000001147 -0.000001527 16 6 0.000000112 -0.000000862 -0.000000072 17 6 -0.000000310 0.000001914 0.000000495 18 6 0.000000214 -0.000001172 -0.000001547 19 6 0.000000149 -0.000000620 -0.000000019 20 6 -0.000000394 0.000002249 0.000000492 21 6 0.000000147 -0.000002057 0.000003737 22 6 0.000000562 -0.000002744 -0.000001773 23 6 -0.000000173 0.000000973 0.000000173 24 6 0.000000170 -0.000000313 -0.000001341 25 6 -0.000000326 0.000000144 0.000005117 26 6 0.000000281 -0.000001132 -0.000001698 27 6 -0.000000164 0.000001334 -0.000000831 28 6 0.000000119 -0.000000404 -0.000001440 29 6 -0.000000318 0.000002136 -0.000000613 30 6 -0.000000124 0.000001289 -0.000000996 31 6 -0.000000271 0.000002118 -0.000000744 32 1 0.000000345 -0.000001421 -0.000001998 33 1 0.000000127 -0.000001430 0.000001558 34 1 0.000000366 -0.000002589 0.000000933 35 1 -0.000000162 0.000002011 -0.000002395 36 1 -0.000000046 0.000001486 -0.000002784 37 1 0.000000147 0.000000674 -0.000004040 38 1 -0.000000354 0.000001527 0.000001831 39 1 -0.000000501 0.000002904 0.000000674 40 1 0.000000257 -0.000001612 -0.000000270 41 1 -0.000000589 0.000003476 0.000000692 42 1 0.000000293 -0.000003110 0.000003248 43 1 0.000000686 -0.000003726 -0.000001884 44 1 -0.000000539 0.000001038 0.000006035 45 1 0.000000514 -0.000002399 -0.000002145 46 1 -0.000000265 0.000001987 -0.000000549 47 1 0.000000279 -0.000001013 -0.000001768 48 1 -0.000000519 0.000003411 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006035 RMS 0.000001654 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 0.000000038 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.00D-11 DEPred=-1.61D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.41320368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00444 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.595020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755233 -1.554382 2.612624 2 9 0 -3.554107 -0.918762 1.742603 3 9 0 -6.940542 -0.985294 -1.485657 4 8 0 -0.784114 0.303312 -1.225324 5 7 0 -2.199476 2.004268 0.782243 6 7 0 1.568151 -1.038739 0.239118 7 7 0 -1.991297 2.741561 -0.328081 8 7 0 -3.824351 3.467300 0.764430 9 7 0 8.693700 0.786781 -1.728502 10 6 0 -1.506141 -0.181085 -0.119021 11 6 0 -0.868129 -1.540059 0.288635 12 6 0 -1.384168 0.833182 1.043654 13 6 0 -2.976525 -0.398003 -0.489641 14 6 0 -0.782419 -2.491873 -0.907144 15 6 0 0.497503 -1.352346 0.898680 16 6 0 -3.934371 -0.761376 0.455047 17 6 0 -3.421655 -0.240910 -1.802850 18 6 0 2.667400 -0.934164 1.067760 19 6 0 -5.270291 -0.964698 0.156683 20 6 0 -4.753939 -0.436105 -2.156032 21 6 0 -3.301367 2.439533 1.411875 22 6 0 2.413733 -1.176009 2.390434 23 6 0 -5.653377 -0.794688 -1.165177 24 6 0 3.971999 -0.574262 0.481011 25 6 0 -2.989399 3.607829 -0.294016 26 6 0 5.156446 -0.667313 1.223904 27 6 0 4.031440 -0.129787 -0.846027 28 6 0 6.373274 -0.316117 0.661457 29 6 0 5.243951 0.222407 -1.419618 30 6 0 6.418302 0.131031 -0.664592 31 6 0 7.678719 0.494275 -1.254011 32 1 0 -1.521192 -1.971804 1.054353 33 1 0 -0.339212 1.142134 1.125815 34 1 0 -1.713628 0.407246 1.991254 35 1 0 -0.121855 -2.073015 -1.666954 36 1 0 -1.771671 -2.649999 -1.342617 37 1 0 -0.383965 -3.456949 -0.587166 38 1 0 -1.023640 1.239226 -1.344000 39 1 0 -2.696362 0.033128 -2.559918 40 1 0 -5.980225 -1.242355 0.925487 41 1 0 -5.096630 -0.315153 -3.176445 42 1 0 -3.668938 1.986831 2.322316 43 1 0 3.092682 -1.145332 3.229627 44 1 0 -3.111388 4.364567 -1.055511 45 1 0 5.134148 -1.028139 2.246439 46 1 0 3.113991 -0.062424 -1.418656 47 1 0 7.288011 -0.391274 1.238438 48 1 0 5.287294 0.568623 -2.446148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442000 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533262 4.239684 6.295227 0.000000 5 N 4.974394 3.361758 6.046367 2.987780 0.000000 6 N 2.561299 5.339699 8.681910 3.078773 4.873386 7 N 5.886111 4.486432 6.302734 2.864856 1.348984 8 N 7.043131 4.501932 5.882103 4.817986 2.186549 9 N 9.345891 12.843918 15.736223 9.503467 11.244883 10 C 3.802847 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116811 6.350596 2.386870 3.818165 12 C 3.569197 2.875148 6.370052 2.406052 1.450692 13 C 4.988715 2.363833 4.129211 2.416555 2.827083 14 C 3.953736 4.144646 6.366076 2.813236 5.007730 15 C 1.744949 4.161219 7.819482 2.982472 4.307448 16 C 5.222679 1.351728 3.585183 3.725765 3.281113 17 C 6.218361 3.612100 3.610718 2.754331 3.635554 18 C 2.535283 6.258019 9.941584 4.324642 5.692309 19 C 6.533477 2.337207 2.342529 4.862467 4.316942 20 C 7.371675 4.107542 2.352072 4.143967 4.595014 21 C 5.818003 3.383992 5.776567 4.225497 1.341662 22 C 1.715563 6.008409 10.127335 5.048596 5.829420 23 C 7.477914 3.588525 1.340086 4.991888 4.853456 24 C 3.981456 7.638885 11.095957 5.128579 6.695272 25 C 7.008513 4.995671 6.174813 4.080497 2.086557 26 C 4.699586 8.729605 12.400804 6.498544 7.838494 27 C 4.972451 8.053820 11.023856 4.849845 6.784524 28 C 6.074763 10.004247 13.502429 7.427775 8.882051 29 C 6.290035 9.418478 12.244377 6.031738 7.964159 30 C 6.756561 10.312401 13.430526 7.226265 8.936915 31 C 8.190392 11.711224 14.695767 8.465036 10.198292 32 H 2.790083 2.390675 6.065822 3.303992 4.042680 33 H 3.267967 3.868238 7.411025 2.535630 2.078918 34 H 3.213932 2.281992 6.430296 3.349802 2.061125 35 H 4.399210 4.973705 6.907279 2.506103 5.190310 36 H 4.819705 3.961419 5.432212 3.116260 5.134223 37 H 3.893094 4.681882 7.064351 3.834961 5.915762 38 H 5.159797 4.537322 6.322838 0.973340 2.547310 39 H 6.417857 4.489265 4.494917 2.347516 3.911818 40 H 6.950553 2.580395 2.608046 5.832207 4.985493 41 H 8.324260 5.190448 2.589954 4.773591 5.426272 42 H 5.674307 2.965083 5.834173 4.872597 2.128720 43 H 2.451873 6.814865 11.087159 6.080683 6.626961 44 H 7.964919 5.994915 6.593061 4.683891 3.127289 45 H 4.425598 8.703539 12.638374 6.989401 8.069783 46 H 4.903152 7.429024 10.097019 3.919995 6.111309 47 H 6.776311 10.866644 14.499147 8.468280 9.795874 48 H 7.116031 9.895874 12.363541 6.198612 8.278605 6 7 8 9 10 6 N 0.000000 7 N 5.223222 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614296 10.952237 13.042296 0.000000 10 C 3.211714 2.970007 4.411949 10.371304 0.000000 11 C 2.487817 4.469241 5.834318 10.045477 1.555652 12 C 3.587136 2.427380 3.601533 10.452292 1.547716 13 C 4.647119 3.294486 4.151153 11.795450 1.531810 14 C 2.991771 5.402363 6.896321 10.060866 2.546498 15 C 1.296017 4.945618 6.474985 8.868799 2.534197 16 C 5.513737 4.081592 4.241406 12.908634 2.561756 17 C 5.450168 3.621603 4.528125 12.159091 2.551089 18 C 1.380554 6.096128 7.849058 6.862727 4.403864 19 C 6.839340 4.972238 4.701351 14.199107 3.854723 20 C 6.787395 4.590333 4.962843 13.509893 3.842218 21 C 6.098027 2.198852 1.322498 12.509005 3.526204 22 C 2.315602 6.491684 7.944677 7.762484 4.759480 23 C 7.360847 5.159130 5.023273 14.444965 4.320940 24 C 2.460231 6.870969 8.786218 5.387842 5.524911 25 C 6.530397 1.322039 1.355434 12.104167 4.072658 26 C 3.739468 8.069653 9.897517 4.831486 6.813951 27 C 2.841043 6.692255 8.788974 4.832756 5.585335 28 C 4.877475 8.960727 10.877334 3.508941 7.919126 29 C 4.225328 7.738631 9.875905 3.509230 6.886080 30 C 5.070407 8.811894 10.866680 2.596025 7.949331 31 C 6.474459 9.970800 12.051291 1.157967 9.279330 32 H 3.328552 4.934362 5.913750 10.940662 2.140959 33 H 3.029929 2.720545 4.205139 9.479815 2.159224 34 H 3.991356 3.302339 3.914611 11.058621 2.200556 35 H 2.749356 5.335498 7.093321 9.268021 2.809225 36 H 4.031434 5.490578 6.787820 11.021994 2.768254 37 H 3.215780 6.408757 7.849095 10.085429 3.494241 38 H 3.796414 2.055594 4.153767 9.735463 1.936663 39 H 5.212444 3.579640 4.910925 11.445207 2.724058 40 H 7.582252 5.775341 5.182141 15.049422 4.715370 41 H 7.523892 5.205745 5.608578 13.909853 4.717778 42 H 6.396943 3.226252 2.154750 13.064611 3.916334 43 H 3.358377 7.322026 8.671730 7.725769 5.769955 44 H 7.264287 2.101882 2.150719 12.353687 4.910885 45 H 4.092161 8.462314 10.132128 5.636000 7.099742 46 H 2.468000 5.925846 8.084887 5.652460 4.800911 47 H 5.842486 9.918377 11.772759 3.488052 8.900785 48 H 4.860688 7.885794 10.086239 3.488010 7.219995 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887599 3.860968 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845124 4.493057 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420327 5.879358 4.269420 2.216284 19 C 4.441563 4.372762 2.449539 4.858497 5.828232 20 C 4.721718 4.817098 2.436700 4.643153 6.143973 21 C 4.797860 2.528163 3.431166 6.003475 5.391950 22 C 3.914168 4.502745 6.160764 4.777123 2.434823 23 C 5.056456 5.074943 2.789130 5.164615 6.511821 24 C 4.939293 5.566506 7.018206 5.311186 3.584966 25 C 5.598215 3.473442 4.010626 6.515600 6.179348 26 C 6.158889 6.712942 8.315887 6.568143 4.720253 27 C 5.223227 5.816099 7.022145 5.362502 4.126423 28 C 7.353567 7.851424 9.420747 7.641883 5.971158 29 C 6.586497 7.097373 8.296143 6.629259 5.512089 30 C 7.536131 8.018083 9.411337 7.667389 6.300801 31 C 8.920028 9.355749 10.719825 8.979324 7.721008 32 H 1.095088 2.808350 2.641734 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187524 2.640854 34 H 2.721355 1.089914 2.897961 4.203897 3.029683 35 H 2.159931 4.169749 3.512958 1.090458 2.735955 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722880 38 H 3.227089 2.448621 2.687789 3.764323 3.749631 39 H 3.732507 3.917610 2.133169 3.573579 4.907363 40 H 5.160206 5.044359 3.426037 5.651284 6.478717 41 H 5.602445 5.736749 3.423540 5.338563 6.998338 42 H 4.941592 2.861129 3.751529 6.230585 5.525945 43 H 4.949067 5.360520 7.157285 5.826015 3.494441 44 H 6.457828 4.456509 4.797965 7.242712 7.037475 45 H 6.334224 6.884740 8.582903 6.862461 4.839426 46 H 4.577721 5.205622 6.170094 4.620160 3.725581 47 H 8.291227 8.760360 10.408986 8.610916 6.866592 48 H 7.057961 7.533731 8.547104 6.969690 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767392 0.000000 19 C 1.383852 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400298 4.187327 6.864869 4.128069 4.807205 22 C 6.649516 7.246364 1.368321 8.004906 8.520172 23 C 2.362461 2.386186 8.616310 1.386713 1.385412 24 C 7.908626 7.745532 1.475053 9.256217 9.116747 25 C 4.532551 4.156467 7.381294 5.129678 4.788957 26 C 9.123756 9.106419 2.508175 10.485430 10.473449 27 C 8.096038 7.515084 2.483990 9.392801 8.887791 28 C 10.319322 10.100451 3.778964 11.672535 11.479003 29 C 9.419330 8.686441 3.763419 10.697814 10.046578 30 C 10.451211 9.912554 4.266727 11.768532 11.285611 31 C 11.805143 11.138224 5.704768 13.107080 12.500010 32 H 2.765453 3.843353 4.315226 3.984447 4.807867 33 H 4.122917 4.471169 3.654326 5.449174 5.722864 34 H 2.942330 4.211020 4.673930 4.230572 5.211018 35 H 4.556157 3.776739 4.068855 5.573188 4.937092 36 H 3.387590 2.956006 5.334731 4.162750 3.802222 37 H 4.577958 4.587848 4.291159 5.535414 5.539269 38 H 3.963752 2.855140 4.915687 5.014318 4.169084 39 H 3.354685 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400266 1.083194 42 H 3.333134 4.694782 7.089097 3.995724 5.206097 43 H 7.564733 8.281328 2.213397 8.911506 9.543468 44 H 5.406883 4.676024 8.122760 5.876337 5.191876 45 H 9.247609 9.498328 2.735500 10.612420 10.840042 46 H 7.326574 6.549361 2.672384 8.578577 7.911237 47 H 11.255777 11.134136 4.655524 12.617843 12.511314 48 H 9.758326 8.770118 4.633547 10.981275 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833161 0.000000 23 C 4.757450 8.824174 0.000000 24 C 7.927883 2.536965 9.767619 0.000000 25 C 2.091006 7.699689 5.218990 8.157918 0.000000 26 C 9.012348 3.023580 11.071414 1.401236 9.323932 27 C 8.091328 3.766462 9.712859 1.400757 7.972871 28 C 10.087389 4.405308 12.173987 2.421843 10.196565 29 C 9.271217 4.947949 10.947647 2.421763 8.973077 30 C 10.203572 5.203664 12.117466 2.791818 10.036449 31 C 11.465308 6.617546 13.394556 4.229876 11.154576 32 H 4.770402 4.231080 4.835997 5.697104 5.925034 33 H 3.246450 3.814676 6.102481 4.684904 3.888325 34 H 2.643253 4.438597 5.189348 5.964105 4.134463 35 H 6.320726 4.867877 5.699442 4.860005 6.509974 36 H 5.985861 5.798787 4.305962 6.373700 6.460870 37 H 6.875747 4.679306 5.931984 5.331538 7.535602 38 H 3.771423 5.620933 5.059966 5.619236 3.252224 39 H 4.683156 7.216721 3.372613 7.354129 4.242483 40 H 4.579208 8.521091 2.162894 9.984521 5.827221 41 H 5.644816 9.388118 2.141289 9.781828 5.304584 42 H 1.081180 6.856171 4.882361 8.266410 3.151920 43 H 7.552440 1.079887 9.794427 2.941804 8.485300 44 H 3.135258 8.549824 5.752535 8.770822 1.080467 45 H 9.158557 2.728234 11.316551 2.161789 9.692168 46 H 7.445033 4.029839 8.801546 2.146367 7.210197 47 H 10.962595 5.069663 13.168889 3.406335 11.134020 48 H 9.599466 5.890129 11.099450 3.406529 9.075907 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151113 8.075783 7.530090 8.391202 33 H 5.786706 4.960700 6.884736 6.204582 7.063419 34 H 6.995814 6.429959 8.227369 7.750878 8.559095 35 H 6.180090 4.658316 7.120034 5.841404 6.973966 36 H 7.649633 6.346194 8.706518 7.581266 8.675801 37 H 6.462058 5.534692 7.555406 6.775254 7.690932 38 H 6.958626 5.260799 7.820184 6.349986 7.554614 39 H 8.744971 6.944587 9.631071 8.024006 9.310153 40 H 11.155499 10.227879 12.390987 11.559722 12.575294 41 H 11.163004 9.422679 12.094966 10.502525 11.794158 42 H 9.281077 8.591525 10.435902 9.826233 10.682604 43 H 2.917284 4.303899 4.247985 5.302277 5.277670 44 H 9.943472 8.441748 10.715205 9.332833 10.435068 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388714 3.331485 0.000000 34 H 9.937580 2.564116 1.782712 0.000000 35 H 8.222558 3.061683 4.264269 4.697651 0.000000 36 H 9.960131 2.503628 4.746090 4.523805 1.777639 37 H 9.003540 2.488679 4.907939 4.832003 1.774800 38 H 8.734649 4.038609 2.564733 3.506023 3.447964 39 H 10.467109 4.296944 4.513389 4.671070 3.444026 40 H 13.940332 4.520141 6.127556 4.696903 6.459973 41 H 12.944516 5.781686 6.577702 6.218656 5.487899 42 H 11.991129 4.678817 3.637610 2.535336 6.706596 43 H 6.619899 5.167466 4.629948 5.200450 5.930459 44 H 11.464946 6.865118 4.777785 5.186223 7.124159 45 H 4.587563 6.826795 5.993626 7.001249 6.635659 46 H 4.601497 5.589850 4.455323 5.929079 3.817699 47 H 2.673790 8.951761 7.780652 9.068289 8.134842 48 H 2.673132 8.066149 6.689200 8.290324 6.069949 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088049 4.628128 2.393977 0.000000 40 H 4.983742 6.205696 5.989704 4.955669 0.000000 41 H 4.457553 6.227717 4.728975 2.502537 4.297242 42 H 6.207378 6.992200 4.582400 5.347809 4.209610 43 H 6.843345 5.656726 6.599112 8.271676 9.361416 44 H 7.147127 8.296644 3.769573 4.604004 6.602435 45 H 7.949974 6.661682 7.480009 9.249013 11.194645 46 H 5.529107 4.944681 4.338185 5.922146 9.465305 47 H 9.687184 8.461111 8.855001 10.690899 13.299186 48 H 7.836217 7.198904 6.441453 8.002403 11.899770 41 42 43 44 45 41 H 0.000000 42 H 6.129747 0.000000 43 H 10.430330 7.506875 0.000000 44 H 5.508115 4.168238 9.338731 0.000000 45 H 11.601071 9.305382 2.268915 10.391007 0.000000 46 H 8.400476 8.012642 4.772806 7.647579 4.294946 47 H 13.148244 11.264320 4.704702 11.663093 2.461866 48 H 10.447022 10.245177 6.322055 9.320994 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9864533169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3261 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3506. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000581 -0.000003224 -0.000002093 2 9 0.000000398 -0.000002398 -0.000000327 3 9 -0.000000155 0.000001260 0.000000273 4 8 -0.000000273 0.000001384 0.000000590 5 7 0.000000233 -0.000001073 0.000003151 6 7 0.000000323 -0.000000153 -0.000001485 7 7 -0.000000166 0.000000252 0.000003778 8 7 -0.000000113 -0.000001304 0.000004960 9 7 -0.000000398 0.000002726 -0.000000604 10 6 -0.000000012 -0.000000060 0.000000227 11 6 0.000000135 -0.000000410 -0.000001632 12 6 0.000000025 -0.000001401 0.000001441 13 6 0.000000012 0.000000401 -0.000000055 14 6 0.000000025 0.000000990 -0.000002823 15 6 0.000000209 -0.000001093 -0.000001347 16 6 -0.000000084 -0.000000948 0.000000055 17 6 -0.000000244 0.000001923 0.000000537 18 6 0.000000060 -0.000001136 -0.000001708 19 6 0.000000282 -0.000000607 0.000000090 20 6 -0.000000510 0.000002216 0.000000530 21 6 -0.000000071 -0.000002072 0.000003625 22 6 0.000000631 -0.000002765 -0.000001716 23 6 -0.000000201 0.000001027 0.000000005 24 6 0.000000139 -0.000000281 -0.000001356 25 6 -0.000000506 0.000000163 0.000005253 26 6 0.000000385 -0.000001120 -0.000001687 27 6 -0.000000171 0.000001339 -0.000000880 28 6 0.000000081 -0.000000378 -0.000001360 29 6 -0.000000314 0.000002080 -0.000000591 30 6 -0.000000191 0.000001271 -0.000001036 31 6 -0.000000228 0.000002165 -0.000000732 32 1 0.000000375 -0.000001418 -0.000002018 33 1 0.000000131 -0.000001445 0.000001528 34 1 0.000000373 -0.000002550 0.000000946 35 1 -0.000000154 0.000002023 -0.000002398 36 1 -0.000000053 0.000001497 -0.000002790 37 1 0.000000135 0.000000674 -0.000004040 38 1 -0.000000381 0.000001551 0.000001821 39 1 -0.000000471 0.000002911 0.000000667 40 1 0.000000235 -0.000001609 -0.000000284 41 1 -0.000000581 0.000003478 0.000000690 42 1 0.000000307 -0.000003102 0.000003262 43 1 0.000000710 -0.000003748 -0.000001866 44 1 -0.000000512 0.000001010 0.000006044 45 1 0.000000498 -0.000002367 -0.000002108 46 1 -0.000000248 0.000001928 -0.000000555 47 1 0.000000274 -0.000000967 -0.000001756 48 1 -0.000000517 0.000003364 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000042 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= 3.23D-11 DEPred=-2.60D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.97005918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243800D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13965 D30 -0.92497 0.00000 0.00000 0.00000 0.00000 -0.92497 D31 1.22747 -0.00000 0.00000 0.00000 0.00000 1.22747 D32 -3.00605 0.00000 0.00000 0.00000 0.00000 -3.00604 D33 -2.99102 -0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.83858 -0.00000 0.00000 0.00000 0.00000 -0.83858 D35 1.21109 -0.00000 0.00000 0.00000 0.00000 1.21109 D36 1.16896 -0.00000 0.00000 0.00000 0.00000 1.16896 D37 -2.96178 -0.00000 0.00000 0.00000 0.00000 -2.96178 D38 -0.91211 -0.00000 0.00000 0.00000 0.00000 -0.91211 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91229 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25989 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10202 0.00000 0.00000 0.00000 0.00000 0.10202 D50 1.18382 0.00000 0.00000 0.00000 0.00000 1.18382 D51 -1.95608 0.00000 0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 D54 1.10697 0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 -0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 -0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 -0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12774 0.00000 0.00000 0.00000 0.00000 -3.12774 D61 1.05449 0.00000 0.00000 0.00000 0.00000 1.05449 D62 -1.03828 0.00000 0.00000 0.00000 0.00000 -1.03828 D63 1.86203 0.00000 0.00000 0.00000 0.00000 1.86204 D64 -1.28189 0.00000 0.00000 0.00000 0.00000 -1.28189 D65 -2.25747 -0.00000 0.00000 0.00000 0.00000 -2.25747 D66 0.88179 -0.00000 0.00000 0.00000 0.00000 0.88179 D67 -0.17287 -0.00000 0.00000 0.00000 0.00000 -0.17287 D68 2.96639 -0.00000 0.00000 0.00000 0.00000 2.96639 D69 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D70 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D76 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 0.00000 0.00000 0.00000 0.00000 0.00146 D82 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D83 3.13401 0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 -0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95575 -0.00000 0.00000 -0.00004 -0.00004 -2.95579 D90 0.18596 -0.00000 0.00000 -0.00004 -0.00004 0.18591 D91 0.19430 -0.00000 0.00000 -0.00005 -0.00005 0.19425 D92 -2.94719 -0.00000 0.00000 -0.00005 -0.00005 -2.94723 D93 3.14094 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.487702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554401 2.612619 2 9 0 -3.554107 -0.918761 1.742603 3 9 0 -6.940542 -0.985277 -1.485656 4 8 0 -0.784113 0.303316 -1.225321 5 7 0 -2.199472 2.004266 0.782253 6 7 0 1.568151 -1.038740 0.239116 7 7 0 -1.991288 2.741568 -0.328063 8 7 0 -3.824363 3.467281 0.764430 9 7 0 8.693698 0.786784 -1.728504 10 6 0 -1.506139 -0.181084 -0.119019 11 6 0 -0.868129 -1.540060 0.288631 12 6 0 -1.384164 0.833179 1.043659 13 6 0 -2.976524 -0.397998 -0.489640 14 6 0 -0.782420 -2.491868 -0.907153 15 6 0 0.497503 -1.352351 0.898677 16 6 0 -3.934370 -0.761371 0.455048 17 6 0 -3.421654 -0.240900 -1.802848 18 6 0 2.667400 -0.934170 1.067758 19 6 0 -5.270291 -0.964689 0.156684 20 6 0 -4.753938 -0.436091 -2.156030 21 6 0 -3.301377 2.439515 1.411874 22 6 0 2.413734 -1.176024 2.390431 23 6 0 -5.653377 -0.794675 -1.165176 24 6 0 3.971999 -0.574265 0.481010 25 6 0 -2.989400 3.607825 -0.294006 26 6 0 5.156440 -0.667270 1.223917 27 6 0 4.031445 -0.129833 -0.846042 28 6 0 6.373268 -0.316072 0.661470 29 6 0 5.243956 0.222362 -1.419634 30 6 0 6.418302 0.131032 -0.664594 31 6 0 7.678718 0.494278 -1.254013 32 1 0 -1.521193 -1.971808 1.054347 33 1 0 -0.339208 1.142130 1.125820 34 1 0 -1.713622 0.407240 1.991259 35 1 0 -0.121852 -2.073008 -1.666960 36 1 0 -1.771671 -2.649989 -1.342629 37 1 0 -0.383969 -3.456947 -0.587179 38 1 0 -1.023636 1.239231 -1.343993 39 1 0 -2.696360 0.033139 -2.559915 40 1 0 -5.980226 -1.242346 0.925486 41 1 0 -5.096629 -0.315135 -3.176443 42 1 0 -3.668954 1.986804 2.322308 43 1 0 3.092683 -1.145357 3.229623 44 1 0 -3.111388 4.364566 -1.055498 45 1 0 5.134139 -1.028059 2.246465 46 1 0 3.114000 -0.062504 -1.418682 47 1 0 7.288000 -0.391193 1.238463 48 1 0 5.287302 0.568543 -2.446175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533264 4.239683 6.295226 0.000000 5 N 4.974399 3.361754 6.046364 2.987780 0.000000 6 N 2.561299 5.339700 8.681910 3.078772 4.873384 7 N 5.886115 4.486431 6.302738 2.864859 1.348984 8 N 7.043139 4.501913 5.882068 4.817977 2.186549 9 N 9.345892 12.843917 15.736220 9.503464 11.244880 10 C 3.802848 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350597 2.386869 3.818165 12 C 3.569201 2.875146 6.370051 2.406053 1.450692 13 C 4.988717 2.363833 4.129211 2.416554 2.827082 14 C 3.953734 4.144650 6.366078 2.813235 5.007729 15 C 1.744948 4.161221 7.819482 2.982473 4.307448 16 C 5.222681 1.351728 3.585183 3.725765 3.281110 17 C 6.218362 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258019 9.941583 4.324641 5.692308 19 C 6.533478 2.337207 2.342529 4.862466 4.316939 20 C 7.371676 4.107543 2.352072 4.143966 4.595013 21 C 5.818011 3.383972 5.776539 4.225490 1.341662 22 C 1.715563 6.008410 10.127335 5.048597 5.829422 23 C 7.477916 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638885 11.095957 5.128578 6.695269 25 C 7.008518 4.995662 6.174798 4.080492 2.086557 26 C 4.699586 8.729600 12.400802 6.498536 7.838471 27 C 4.972453 8.053825 11.023855 4.849852 6.784546 28 C 6.074762 10.004242 13.502426 7.427767 8.882029 29 C 6.290037 9.418482 12.244375 6.031743 7.964177 30 C 6.756562 10.312400 13.430524 7.226262 8.936912 31 C 8.190394 11.711223 14.695765 8.465034 10.198289 32 H 2.790083 2.390679 6.065823 3.303992 4.042680 33 H 3.267974 3.868238 7.411024 2.535629 2.078918 34 H 3.213935 2.281993 6.430298 3.349803 2.061125 35 H 4.399207 4.973709 6.907283 2.506103 5.190310 36 H 4.819704 3.961424 5.432214 3.116256 5.134222 37 H 3.893092 4.681885 7.064351 3.834960 5.915762 38 H 5.159800 4.537322 6.322838 0.973340 2.547311 39 H 6.417857 4.489265 4.494917 2.347515 3.911819 40 H 6.950555 2.580395 2.608046 5.832207 4.985489 41 H 8.324261 5.190448 2.589954 4.773590 5.426271 42 H 5.674315 2.965055 5.834136 4.872588 2.128720 43 H 2.451873 6.814866 11.087159 6.080685 6.626964 44 H 7.964924 5.994907 6.593048 4.683887 3.127289 45 H 4.425597 8.703531 12.638374 6.989389 8.069744 46 H 4.903154 7.429034 10.097020 3.920012 6.111354 47 H 6.776311 10.866636 14.499144 8.468269 9.795840 48 H 7.116033 9.895881 12.363540 6.198622 8.278638 6 7 8 9 10 6 N 0.000000 7 N 5.223220 0.000000 8 N 7.046941 2.253966 0.000000 9 N 7.614295 10.952230 13.042301 0.000000 10 C 3.211712 2.970010 4.411939 10.371301 0.000000 11 C 2.487817 4.469243 5.834309 10.045475 1.555651 12 C 3.587134 2.427380 3.601532 10.452289 1.547717 13 C 4.647118 3.294491 4.151133 11.795447 1.531810 14 C 2.991772 5.402366 6.896308 10.060864 2.546497 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513737 4.081595 4.241381 12.908633 2.561756 17 C 5.450167 3.621609 4.528101 12.159087 2.551089 18 C 1.380554 6.096125 7.849061 6.862728 4.403863 19 C 6.839340 4.972241 4.701321 14.199105 3.854723 20 C 6.787394 4.590339 4.962812 13.509890 3.842218 21 C 6.098026 2.198852 1.322498 12.509009 3.526195 22 C 2.315602 6.491684 7.944685 7.762486 4.759480 23 C 7.360847 5.159134 5.023240 14.444962 4.320940 24 C 2.460230 6.870963 8.786221 5.387843 5.524909 25 C 6.530394 1.322039 1.355434 12.104166 4.072654 26 C 3.739471 8.069624 9.897498 4.831486 6.813943 27 C 2.841038 6.692276 8.789002 4.832756 5.585341 28 C 4.877477 8.960700 10.877318 3.508941 7.919119 29 C 4.225325 7.738648 9.875932 3.509230 6.886084 30 C 5.070406 8.811887 10.866685 2.596025 7.949329 31 C 6.474458 9.970793 12.051296 1.157967 9.279328 32 H 3.328553 4.934365 5.913740 10.940662 2.140959 33 H 3.029926 2.720542 4.205144 9.479811 2.159224 34 H 3.991353 3.302339 3.914612 11.058617 2.200556 35 H 2.749354 5.335502 7.093310 9.268016 2.809226 36 H 4.031434 5.490580 6.787800 11.021990 2.768253 37 H 3.215783 6.408759 7.849081 10.085431 3.494241 38 H 3.796412 2.055597 4.153760 9.735457 1.936663 39 H 5.212442 3.579647 4.910905 11.445202 2.724058 40 H 7.582252 5.775343 5.182110 15.049421 4.715371 41 H 7.523892 5.205751 5.608548 13.909848 4.717778 42 H 6.396942 3.226252 2.154750 13.064620 3.916323 43 H 3.358377 7.322027 8.671743 7.725773 5.769957 44 H 7.264284 2.101882 2.150719 12.353684 4.910881 45 H 4.092168 8.462269 10.132091 5.636000 7.099731 46 H 2.467991 5.925896 8.084939 5.652460 4.800924 47 H 5.842490 9.918336 11.772729 3.488053 8.900775 48 H 4.860683 7.885830 10.086283 3.488010 7.220003 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493058 17 C 3.547195 3.661641 1.395470 3.582552 4.888083 18 C 3.670709 4.420325 5.879357 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858499 5.828232 20 C 4.721719 4.817098 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431146 6.003463 5.391949 22 C 3.914168 4.502746 6.160764 4.777122 2.434822 23 C 5.056457 5.074943 2.789130 5.164617 6.511822 24 C 4.939292 5.566503 7.018205 5.311186 3.584967 25 C 5.598211 3.473441 4.010618 6.515594 6.179347 26 C 6.158893 6.712923 8.315882 6.568156 4.720256 27 C 5.223222 5.816114 7.022148 5.362484 4.126420 28 C 7.353570 7.851407 9.420742 7.641893 5.971160 29 C 6.586492 7.097386 8.296145 6.629244 5.512087 30 C 7.536130 8.018080 9.411335 7.667387 6.300801 31 C 8.920027 9.355746 10.719823 8.979322 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721356 1.089914 2.897963 4.203898 3.029682 35 H 2.159931 4.169749 3.512960 1.090458 2.735953 36 H 2.170102 4.239928 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764321 3.749631 39 H 3.732506 3.917610 2.133169 3.573577 4.907363 40 H 5.160208 5.044359 3.426038 5.651288 6.478719 41 H 5.602445 5.736749 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751506 6.230570 5.525943 43 H 4.949067 5.360523 7.157286 5.826013 3.494441 44 H 6.457825 4.456508 4.797958 7.242706 7.037474 45 H 6.334231 6.884709 8.582896 6.862486 4.839431 46 H 4.577712 5.205656 6.170102 4.620125 3.725576 47 H 8.291232 8.760335 10.408979 8.610934 6.866595 48 H 7.057954 7.533753 8.547108 6.969665 6.149801 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400275 4.187306 6.864872 4.128042 4.807181 22 C 6.649517 7.246364 1.368322 8.004907 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908625 7.745530 1.475054 9.256217 9.116745 25 C 4.532540 4.156457 7.381294 5.129665 4.788944 26 C 9.123752 9.106415 2.508175 10.485427 10.473447 27 C 8.096042 7.515084 2.483990 9.392803 8.887790 28 C 10.319317 10.100446 3.778964 11.672531 11.478999 29 C 9.419333 8.686440 3.763419 10.697816 10.046577 30 C 10.451210 9.912551 4.266727 11.768530 11.285608 31 C 11.805141 11.138221 5.704769 13.107078 12.500006 32 H 2.765455 3.843352 4.315227 3.984448 4.807867 33 H 4.122917 4.471168 3.654324 5.449174 5.722863 34 H 2.942333 4.211023 4.673927 4.230574 5.211021 35 H 4.556161 3.776741 4.068853 5.573192 4.937095 36 H 3.387593 2.956003 5.334731 4.162754 3.802221 37 H 4.577959 4.587846 4.291162 5.535416 5.539268 38 H 3.963753 2.855141 4.915685 5.014317 4.169084 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333103 4.694757 7.089102 3.995688 5.206066 43 H 7.564734 8.281328 2.213398 8.911506 9.543468 44 H 5.406874 4.676015 8.122758 5.876326 5.191864 45 H 9.247603 9.498324 2.735502 10.612416 10.840040 46 H 7.326582 6.549365 2.672384 8.578581 7.911239 47 H 11.255771 11.134130 4.655525 12.617838 12.511310 48 H 9.758330 8.770119 4.633547 10.981278 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757423 8.824174 0.000000 24 C 7.927886 2.536965 9.767619 0.000000 25 C 2.091005 7.699693 5.218976 8.157916 0.000000 26 C 9.012331 3.023578 11.071411 1.401236 9.323907 27 C 8.091354 3.766466 9.712860 1.400757 7.972898 28 C 10.087374 4.405307 12.173984 2.421843 10.196541 29 C 9.271241 4.947952 10.947647 2.421763 8.973101 30 C 10.203576 5.203665 12.117464 2.791818 10.036447 31 C 11.465312 6.617547 13.394553 4.229876 11.154575 32 H 4.770393 4.231080 4.835997 5.697104 5.925030 33 H 3.246456 3.814678 6.102481 4.684901 3.888325 34 H 2.643254 4.438596 5.189350 5.964100 4.134463 35 H 6.320717 4.867874 5.699447 4.860002 6.509969 36 H 5.985845 5.798786 4.305964 6.373699 6.460860 37 H 6.875736 4.679306 5.931984 5.331542 7.535596 38 H 3.771417 5.620933 5.059966 5.619232 3.252220 39 H 4.683140 7.216721 3.372613 7.354126 4.242475 40 H 4.579182 8.521093 2.162894 9.984522 5.827208 41 H 5.644793 9.388119 2.141289 9.781826 5.304571 42 H 1.081180 6.856181 4.882326 8.266415 3.151920 43 H 7.552452 1.079887 9.794428 2.941805 8.485307 44 H 3.135258 8.549827 5.752522 8.770819 1.080467 45 H 9.158523 2.728227 11.316549 2.161789 9.692126 46 H 7.445080 4.029844 8.801548 2.146367 7.210250 47 H 10.962568 5.069661 13.168885 3.406335 11.133982 48 H 9.599505 5.890133 11.099450 3.406530 9.075950 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805980 6.151109 8.075786 7.530086 8.391202 33 H 5.786683 4.960719 6.884716 6.204597 7.063415 34 H 6.995795 6.429971 8.227351 7.750888 8.559090 35 H 6.180100 4.658295 7.120042 5.841386 6.973962 36 H 7.649645 6.346176 8.706527 7.581250 8.675798 37 H 6.462082 5.534671 7.555426 6.775236 7.690934 38 H 6.958609 5.260811 7.820168 6.349996 7.554609 39 H 8.744966 6.944587 9.631066 8.024005 9.310149 40 H 11.155497 10.227881 12.390985 11.559724 12.575293 41 H 11.163002 9.422677 12.094963 10.502522 11.794155 42 H 9.281064 8.591551 10.435892 9.826258 10.682612 43 H 2.917279 4.303907 4.247983 5.302285 5.277673 44 H 9.943444 8.441774 10.715179 9.332857 10.435066 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388710 3.331487 0.000000 34 H 9.937576 2.564118 1.782712 0.000000 35 H 8.222553 3.061683 4.264267 4.697652 0.000000 36 H 9.960127 2.503629 4.746089 4.523807 1.777639 37 H 9.003542 2.488679 4.907940 4.832004 1.774801 38 H 8.734644 4.038609 2.564731 3.506023 3.447964 39 H 10.467105 4.296943 4.513388 4.671072 3.444026 40 H 13.940331 4.520143 6.127556 4.696905 6.459978 41 H 12.944512 5.781686 6.577701 6.218658 5.487902 42 H 11.991137 4.678804 3.637618 2.535338 6.706584 43 H 6.619902 5.167466 4.629953 5.200450 5.930455 44 H 11.464943 6.865115 4.777784 5.186223 7.124154 45 H 4.587563 6.826804 5.993588 7.001218 6.635681 46 H 4.601497 5.589841 4.455365 5.929106 3.817658 47 H 2.673790 8.951767 7.780622 9.068264 8.134857 48 H 2.673132 8.066142 6.689228 8.290343 6.069920 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799586 0.000000 39 H 3.088044 4.628125 2.393979 0.000000 40 H 4.983747 6.205699 5.989704 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502537 4.297242 42 H 6.207358 6.992186 4.582394 5.347789 4.209573 43 H 6.843344 5.656725 6.599114 8.271676 9.361417 44 H 7.147117 8.296638 3.769570 4.603996 6.602424 45 H 7.949998 6.661723 7.479985 9.249008 11.194642 46 H 5.529073 4.944636 4.338217 5.922149 9.465310 47 H 9.687200 8.461142 8.854979 10.690893 13.299182 48 H 7.836190 7.198872 6.441472 8.002404 11.899774 41 42 43 44 45 41 H 0.000000 42 H 6.129718 0.000000 43 H 10.430331 7.506890 0.000000 44 H 5.508103 4.168238 9.338737 0.000000 45 H 11.601070 9.305353 2.268899 10.390961 0.000000 46 H 8.400475 8.012686 4.772816 7.647634 4.294946 47 H 13.148241 11.264299 4.704696 11.663052 2.461866 48 H 10.447019 10.245215 6.322064 9.321039 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870843905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2882 1273. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000575 -0.000003111 -0.000001980 2 9 0.000000429 -0.000002455 -0.000000254 3 9 -0.000000144 0.000001278 0.000000247 4 8 -0.000000237 0.000001436 0.000000640 5 7 0.000000075 -0.000001267 0.000003001 6 7 0.000000212 -0.000000150 -0.000001444 7 7 -0.000000256 0.000000287 0.000003572 8 7 0.000000015 -0.000001333 0.000005031 9 7 -0.000000344 0.000002758 -0.000000612 10 6 0.000000084 0.000000024 0.000000176 11 6 0.000000208 -0.000000428 -0.000001595 12 6 0.000000217 -0.000001525 0.000001365 13 6 0.000000017 0.000000405 0.000000259 14 6 0.000000011 0.000000987 -0.000002792 15 6 0.000000096 -0.000001175 -0.000001558 16 6 0.000000024 -0.000000898 -0.000000044 17 6 -0.000000460 0.000001932 0.000000285 18 6 0.000000443 -0.000001114 -0.000001450 19 6 0.000000022 -0.000000612 -0.000000158 20 6 -0.000000402 0.000002240 0.000000536 21 6 -0.000000167 -0.000001743 0.000003747 22 6 0.000000554 -0.000002747 -0.000001914 23 6 -0.000000157 0.000000964 0.000000233 24 6 0.000000084 -0.000000338 -0.000001353 25 6 -0.000000418 0.000000101 0.000005315 26 6 0.000000180 -0.000001104 -0.000001749 27 6 -0.000000118 0.000001300 -0.000000749 28 6 0.000000159 -0.000000397 -0.000001484 29 6 -0.000000344 0.000002136 -0.000000606 30 6 -0.000000113 0.000001283 -0.000000973 31 6 -0.000000351 0.000002099 -0.000000714 32 1 0.000000337 -0.000001417 -0.000001999 33 1 0.000000128 -0.000001405 0.000001564 34 1 0.000000332 -0.000002605 0.000000959 35 1 -0.000000156 0.000002017 -0.000002408 36 1 -0.000000066 0.000001480 -0.000002797 37 1 0.000000146 0.000000669 -0.000004044 38 1 -0.000000388 0.000001563 0.000001851 39 1 -0.000000466 0.000002914 0.000000679 40 1 0.000000294 -0.000001607 -0.000000263 41 1 -0.000000570 0.000003473 0.000000715 42 1 0.000000308 -0.000003164 0.000003255 43 1 0.000000692 -0.000003737 -0.000001888 44 1 -0.000000517 0.000000999 0.000006058 45 1 0.000000524 -0.000002410 -0.000002133 46 1 -0.000000257 0.000002001 -0.000000556 47 1 0.000000275 -0.000001018 -0.000001768 48 1 -0.000000511 0.000003413 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006058 RMS 0.000001656 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 0.000000050 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= -1.36D-11 DEPred=-1.49D-11 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-5.02805540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 -0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 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0.00000 2.09331 A78 2.08757 -0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 -0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 0.00000 0.00000 0.00001 0.00001 3.02889 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00001 0.00001 -1.02037 D11 1.05646 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0.00001 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00001 -0.00001 3.12403 D112 -0.01090 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.715229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554384 2.612626 2 9 0 -3.554106 -0.918753 1.742607 3 9 0 -6.940542 -0.985297 -1.485651 4 8 0 -0.784114 0.303307 -1.225328 5 7 0 -2.199474 2.004270 0.782235 6 7 0 1.568151 -1.038737 0.239120 7 7 0 -1.991294 2.741561 -0.328090 8 7 0 -3.824352 3.467299 0.764416 9 7 0 8.693698 0.786786 -1.728499 10 6 0 -1.506140 -0.181086 -0.119022 11 6 0 -0.868129 -1.540058 0.288638 12 6 0 -1.384165 0.833184 1.043649 13 6 0 -2.976525 -0.398004 -0.489640 14 6 0 -0.782420 -2.491876 -0.907138 15 6 0 0.497503 -1.352345 0.898683 16 6 0 -3.934370 -0.761372 0.455051 17 6 0 -3.421656 -0.240916 -1.802850 18 6 0 2.667400 -0.934164 1.067761 19 6 0 -5.270291 -0.964694 0.156689 20 6 0 -4.753940 -0.436112 -2.156029 21 6 0 -3.301368 2.439534 1.411864 22 6 0 2.413734 -1.176011 2.390435 23 6 0 -5.653378 -0.794690 -1.165172 24 6 0 3.971999 -0.574261 0.481012 25 6 0 -2.989398 3.607827 -0.294029 26 6 0 5.156449 -0.667340 1.223896 27 6 0 4.031435 -0.129757 -0.846016 28 6 0 6.373277 -0.316142 0.661450 29 6 0 5.243946 0.222438 -1.419607 30 6 0 6.418301 0.131035 -0.664590 31 6 0 7.678718 0.494280 -1.254008 32 1 0 -1.521193 -1.971801 1.054357 33 1 0 -0.339209 1.142137 1.125809 34 1 0 -1.713624 0.407252 1.991252 35 1 0 -0.121855 -2.073021 -1.666950 36 1 0 -1.771672 -2.650003 -1.342611 37 1 0 -0.383967 -3.456951 -0.587157 38 1 0 -1.023639 1.239221 -1.344006 39 1 0 -2.696363 0.033119 -2.559918 40 1 0 -5.980224 -1.242348 0.925494 41 1 0 -5.096632 -0.315164 -3.176442 42 1 0 -3.668940 1.986833 2.322305 43 1 0 3.092684 -1.145334 3.229627 44 1 0 -3.111388 4.364563 -1.055527 45 1 0 5.134154 -1.028190 2.246422 46 1 0 3.113983 -0.062373 -1.418638 47 1 0 7.288017 -0.391322 1.238423 48 1 0 5.287286 0.568677 -2.446129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533266 4.239684 6.295227 0.000000 5 N 4.974399 3.361757 6.046367 2.987780 0.000000 6 N 2.561299 5.339698 8.681909 3.078772 4.873383 7 N 5.886117 4.486431 6.302736 2.864856 1.348984 8 N 7.043137 4.501926 5.882096 4.817983 2.186549 9 N 9.345890 12.843915 15.736224 9.503466 11.244877 10 C 3.802849 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116811 6.350595 2.386870 3.818165 12 C 3.569201 2.875147 6.370052 2.406052 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827083 14 C 3.953734 4.144648 6.366076 2.813236 5.007729 15 C 1.744949 4.161219 7.819481 2.982473 4.307448 16 C 5.222680 1.351728 3.585183 3.725765 3.281112 17 C 6.218362 3.612100 3.610717 2.754331 3.635554 18 C 2.535283 6.258018 9.941583 4.324644 5.692309 19 C 6.533477 2.337207 2.342529 4.862467 4.316941 20 C 7.371675 4.107542 2.352072 4.143967 4.595015 21 C 5.818009 3.383986 5.776561 4.225495 1.341662 22 C 1.715563 6.008409 10.127334 5.048600 5.829424 23 C 7.477914 3.588525 1.340086 4.991888 4.853456 24 C 3.981456 7.638884 11.095957 5.128580 6.695269 25 C 7.008519 4.995669 6.174811 4.080495 2.086557 26 C 4.699586 8.729607 12.400804 6.498549 7.838505 27 C 4.972450 8.053814 11.023855 4.849839 6.784505 28 C 6.074762 10.004248 13.502429 7.427779 8.882058 29 C 6.290034 9.418473 12.244376 6.031732 7.964140 30 C 6.756561 10.312398 13.430527 7.226264 8.936910 31 C 8.190392 11.711221 14.695768 8.465036 10.198286 32 H 2.790082 2.390676 6.065821 3.303992 4.042679 33 H 3.267974 3.868238 7.411025 2.535630 2.078918 34 H 3.213936 2.281992 6.430297 3.349802 2.061125 35 H 4.399209 4.973707 6.907280 2.506104 5.190310 36 H 4.819703 3.961422 5.432212 3.116258 5.134223 37 H 3.893091 4.681883 7.064350 3.834961 5.915762 38 H 5.159801 4.537322 6.322839 0.973340 2.547310 39 H 6.417858 4.489266 4.494917 2.347516 3.911819 40 H 6.950552 2.580395 2.608046 5.832207 4.985492 41 H 8.324261 5.190448 2.589954 4.773591 5.426272 42 H 5.674312 2.965075 5.834164 4.872594 2.128720 43 H 2.451874 6.814865 11.087159 6.080687 6.626965 44 H 7.964925 5.994913 6.593059 4.683890 3.127289 45 H 4.425599 8.703543 12.638374 6.989409 8.069805 46 H 4.903150 7.429015 10.097018 3.919981 6.111275 47 H 6.776312 10.866647 14.499148 8.468287 9.795889 48 H 7.116030 9.895866 12.363541 6.198603 8.278577 6 7 8 9 10 6 N 0.000000 7 N 5.223220 0.000000 8 N 7.046940 2.253966 0.000000 9 N 7.614295 10.952231 13.042291 0.000000 10 C 3.211712 2.970008 4.411947 10.371302 0.000000 11 C 2.487817 4.469241 5.834316 10.045477 1.555651 12 C 3.587133 2.427380 3.601533 10.452287 1.547716 13 C 4.647118 3.294487 4.151148 11.795449 1.531810 14 C 2.991773 5.402364 6.896318 10.060869 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513737 4.081593 4.241399 12.908633 2.561756 17 C 5.450168 3.621605 4.528120 12.159092 2.551089 18 C 1.380554 6.096129 7.849059 6.862727 4.403864 19 C 6.839339 4.972239 4.701344 14.199107 3.854724 20 C 6.787395 4.590336 4.962836 13.509894 3.842218 21 C 6.098025 2.198853 1.322498 12.509000 3.526202 22 C 2.315602 6.491689 7.944682 7.762483 4.759482 23 C 7.360847 5.159132 5.023265 14.444965 4.320940 24 C 2.460231 6.870967 8.786217 5.387842 5.524910 25 C 6.530394 1.322039 1.355434 12.104162 4.072657 26 C 3.739466 8.069665 9.897532 4.831486 6.813954 27 C 2.841045 6.692233 8.788953 4.832755 5.585329 28 C 4.877473 8.960736 10.877346 3.508941 7.919128 29 C 4.225330 7.738610 9.875885 3.509230 6.886074 30 C 5.070406 8.811888 10.866676 2.596025 7.949329 31 C 6.474458 9.970794 12.051286 1.157967 9.279328 32 H 3.328553 4.934363 5.913747 10.940663 2.140959 33 H 3.029925 2.720545 4.205140 9.479809 2.159224 34 H 3.991352 3.302339 3.914611 11.058615 2.200556 35 H 2.749357 5.335500 7.093318 9.268024 2.809225 36 H 4.031435 5.490578 6.787815 11.021997 2.768254 37 H 3.215783 6.408758 7.849091 10.085434 3.494241 38 H 3.796413 2.055594 4.153765 9.735460 1.936663 39 H 5.212444 3.579643 4.910921 11.445208 2.724058 40 H 7.582251 5.775342 5.182133 15.049421 4.715371 41 H 7.523892 5.205748 5.608572 13.909854 4.717778 42 H 6.396940 3.226252 2.154750 13.064607 3.916331 43 H 3.358377 7.322031 8.671738 7.725767 5.769957 44 H 7.264285 2.101882 2.150719 12.353681 4.910884 45 H 4.092157 8.462337 10.132156 5.636000 7.099748 46 H 2.468005 5.925808 8.084850 5.652460 4.800899 47 H 5.842484 9.918393 11.772781 3.488052 8.900789 48 H 4.860690 7.885762 10.086206 3.488010 7.219986 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061487 0.000000 15 C 1.507429 2.887599 3.860968 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845125 4.493056 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420326 5.879358 4.269421 2.216284 19 C 4.441563 4.372762 2.449540 4.858497 5.828231 20 C 4.721718 4.817098 2.436700 4.643152 6.143973 21 C 4.797858 2.528163 3.431161 6.003472 5.391950 22 C 3.914168 4.502748 6.160765 4.777122 2.434823 23 C 5.056455 5.074943 2.789130 5.164615 6.511821 24 C 4.939293 5.566503 7.018206 5.311187 3.584966 25 C 5.598214 3.473442 4.010624 6.515599 6.179348 26 C 6.158887 6.712950 8.315889 6.568136 4.720251 27 C 5.223229 5.816083 7.022141 5.362513 4.126424 28 C 7.353566 7.851429 9.420749 7.641877 5.971157 29 C 6.586498 7.097359 8.296139 6.629270 5.512090 30 C 7.536131 8.018078 9.411336 7.667391 6.300801 31 C 8.920028 9.355744 10.719824 8.979327 7.721008 32 H 1.095088 2.808351 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187524 2.640854 34 H 2.721355 1.089914 2.897961 4.203897 3.029682 35 H 2.159931 4.169749 3.512959 1.090458 2.735955 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749632 39 H 3.732506 3.917610 2.133169 3.573578 4.907363 40 H 5.160206 5.044359 3.426037 5.651285 6.478716 41 H 5.602445 5.736749 3.423540 5.338562 6.998338 42 H 4.941589 2.861129 3.751523 6.230581 5.525944 43 H 4.949067 5.360524 7.157286 5.826014 3.494441 44 H 6.457827 4.456509 4.797964 7.242711 7.037475 45 H 6.334219 6.884756 8.582906 6.862446 4.839423 46 H 4.577725 5.205595 6.170087 4.620181 3.725584 47 H 8.291225 8.760370 10.408990 8.610907 6.866591 48 H 7.057964 7.533709 8.547098 6.969706 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767392 0.000000 19 C 1.383852 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400292 4.187322 6.864870 4.128062 4.807200 22 C 6.649516 7.246366 1.368321 8.004906 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908625 7.745532 1.475053 9.256217 9.116747 25 C 4.532548 4.156466 7.381295 5.129675 4.788955 26 C 9.123758 9.106421 2.508174 10.485431 10.473450 27 C 8.096034 7.515082 2.483990 9.392798 8.887790 28 C 10.319323 10.100453 3.778964 11.672536 11.479004 29 C 9.419326 8.686439 3.763418 10.697812 10.046578 30 C 10.451210 9.912555 4.266726 11.768531 11.285611 31 C 11.805142 11.138225 5.704768 13.107079 12.500010 32 H 2.765453 3.843352 4.315226 3.984446 4.807866 33 H 4.122917 4.471169 3.654325 5.449174 5.722864 34 H 2.942330 4.211021 4.673928 4.230572 5.211019 35 H 4.556159 3.776740 4.068855 5.573190 4.937093 36 H 3.387591 2.956005 5.334732 4.162751 3.802221 37 H 4.577959 4.587847 4.291160 5.535415 5.539268 38 H 3.963752 2.855141 4.915688 5.014318 4.169085 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167444 8.869984 3.400266 1.083194 42 H 3.333126 4.694776 7.089098 3.995715 5.206089 43 H 7.564733 8.281330 2.213397 8.911506 9.543469 44 H 5.406880 4.676023 8.122761 5.876335 5.191874 45 H 9.247612 9.498331 2.735500 10.612422 10.840043 46 H 7.326568 6.549357 2.672384 8.578572 7.911235 47 H 11.255780 11.134139 4.655524 12.617845 12.511316 48 H 9.758320 8.770115 4.633547 10.981271 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833166 0.000000 23 C 4.757444 8.824174 0.000000 24 C 7.927882 2.536964 9.767619 0.000000 25 C 2.091005 7.699694 5.218988 8.157916 0.000000 26 C 9.012361 3.023581 11.071415 1.401236 9.323946 27 C 8.091309 3.766460 9.712858 1.400757 7.972850 28 C 10.087400 4.405309 12.173988 2.421843 10.196576 29 C 9.271199 4.947947 10.947646 2.421762 8.973056 30 C 10.203568 5.203663 12.117466 2.791817 10.036444 31 C 11.465303 6.617545 13.394556 4.229876 11.154571 32 H 4.770399 4.231080 4.835995 5.697104 5.925033 33 H 3.246452 3.814680 6.102482 4.684901 3.888325 34 H 2.643254 4.438599 5.189348 5.964101 4.134463 35 H 6.320724 4.867875 5.699444 4.860006 6.509973 36 H 5.985858 5.798786 4.305962 6.373701 6.460868 37 H 6.875744 4.679303 5.931983 5.331541 7.535601 38 H 3.771421 5.620937 5.059966 5.619235 3.252223 39 H 4.683153 7.216723 3.372613 7.354130 4.242483 40 H 4.579201 8.521091 2.162894 9.984520 5.827218 41 H 5.644811 9.388119 2.141289 9.781829 5.304583 42 H 1.081180 6.856176 4.882353 8.266408 3.151920 43 H 7.552446 1.079888 9.794427 2.941803 8.485306 44 H 3.135258 8.549829 5.752532 8.770821 1.080467 45 H 9.158582 2.728237 11.316552 2.161788 9.692195 46 H 7.444999 4.029836 8.801543 2.146367 7.210158 47 H 10.962613 5.069665 13.168890 3.406335 11.134041 48 H 9.599437 5.890126 11.099448 3.406529 9.075873 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151116 8.075781 7.530092 8.391202 33 H 5.786716 4.960680 6.884743 6.204563 7.063413 34 H 6.995819 6.429944 8.227372 7.750864 8.559089 35 H 6.180082 4.658329 7.120029 5.841415 6.973968 36 H 7.649626 6.346204 8.706513 7.581276 8.675803 37 H 6.462048 5.534709 7.555399 6.775270 7.690936 38 H 6.958633 5.260787 7.820190 6.349975 7.554612 39 H 8.744973 6.944586 9.631074 8.024006 9.310154 40 H 11.155499 10.227875 12.390988 11.559719 12.575293 41 H 11.163005 9.422679 12.094967 10.502526 11.794159 42 H 9.281089 8.591507 10.435912 9.826216 10.682601 43 H 2.917287 4.303896 4.247986 5.302274 5.277668 44 H 9.943487 8.441725 10.715217 9.332810 10.435064 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388707 3.331486 0.000000 34 H 9.937574 2.564117 1.782712 0.000000 35 H 8.222560 3.061683 4.264268 4.697651 0.000000 36 H 9.960133 2.503629 4.746090 4.523806 1.777639 37 H 9.003545 2.488679 4.907939 4.832003 1.774801 38 H 8.734647 4.038609 2.564733 3.506022 3.447964 39 H 10.467110 4.296943 4.513389 4.671071 3.444026 40 H 13.940331 4.520140 6.127556 4.696903 6.459975 41 H 12.944517 5.781685 6.577702 6.218657 5.487899 42 H 11.991125 4.678813 3.637612 2.535337 6.706593 43 H 6.619897 5.167466 4.629953 5.200452 5.930458 44 H 11.464941 6.865117 4.777785 5.186223 7.124158 45 H 4.587563 6.826790 5.993646 7.001262 6.635645 46 H 4.601497 5.589855 4.455288 5.929055 3.817723 47 H 2.673790 8.951758 7.780665 9.068297 8.134833 48 H 2.673132 8.066152 6.689173 8.290304 6.069966 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799587 0.000000 39 H 3.088047 4.628126 2.393979 0.000000 40 H 4.983744 6.205697 5.989704 4.955669 0.000000 41 H 4.457552 6.227715 4.728976 2.502537 4.297242 42 H 6.207374 6.992196 4.582398 5.347804 4.209600 43 H 6.843344 5.656723 6.599116 8.271678 9.361416 44 H 7.147124 8.296642 3.769572 4.604003 6.602433 45 H 7.949961 6.661660 7.480023 9.249016 11.194647 46 H 5.529126 4.944712 4.338160 5.922142 9.465300 47 H 9.687174 8.461097 8.855012 10.690903 13.299188 48 H 7.836232 7.198928 6.441434 8.002401 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129741 0.000000 43 H 10.430331 7.506881 0.000000 44 H 5.508114 4.168238 9.338737 0.000000 45 H 11.601071 9.305406 2.268924 10.391035 0.000000 46 H 8.400475 8.012612 4.772801 7.647539 4.294946 47 H 13.148246 11.264338 4.704705 11.663115 2.461867 48 H 10.447023 10.245150 6.322050 9.320957 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866316690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2464 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000641 -0.000003246 -0.000002054 2 9 0.000000370 -0.000002396 -0.000000405 3 9 -0.000000226 0.000001256 0.000000250 4 8 -0.000000277 0.000001405 0.000000621 5 7 0.000000138 -0.000001081 0.000003176 6 7 0.000000154 -0.000000205 -0.000001542 7 7 -0.000000138 0.000000144 0.000003876 8 7 -0.000000142 -0.000001263 0.000005015 9 7 -0.000000469 0.000002713 -0.000000567 10 6 -0.000000087 -0.000000065 0.000000212 11 6 0.000000101 -0.000000418 -0.000001665 12 6 -0.000000002 -0.000001316 0.000001437 13 6 -0.000000115 0.000000365 -0.000000057 14 6 0.000000031 0.000000987 -0.000002834 15 6 0.000000427 -0.000001021 -0.000001429 16 6 0.000000037 -0.000000914 0.000000010 17 6 -0.000000181 0.000001912 0.000000652 18 6 -0.000000130 -0.000001166 -0.000001734 19 6 0.000000332 -0.000000609 0.000000131 20 6 -0.000000460 0.000002239 0.000000501 21 6 0.000000091 -0.000002160 0.000003598 22 6 0.000000607 -0.000002788 -0.000001538 23 6 -0.000000196 0.000001018 0.000000024 24 6 0.000000244 -0.000000279 -0.000001334 25 6 -0.000000537 0.000000206 0.000005185 26 6 0.000000469 -0.000001128 -0.000001617 27 6 -0.000000218 0.000001360 -0.000000991 28 6 0.000000048 -0.000000387 -0.000001340 29 6 -0.000000267 0.000002086 -0.000000612 30 6 -0.000000155 0.000001283 -0.000001054 31 6 -0.000000164 0.000002179 -0.000000767 32 1 0.000000373 -0.000001417 -0.000002012 33 1 0.000000133 -0.000001449 0.000001536 34 1 0.000000376 -0.000002545 0.000000928 35 1 -0.000000165 0.000002017 -0.000002382 36 1 -0.000000034 0.000001502 -0.000002779 37 1 0.000000135 0.000000684 -0.000004042 38 1 -0.000000364 0.000001543 0.000001797 39 1 -0.000000483 0.000002909 0.000000677 40 1 0.000000223 -0.000001613 -0.000000275 41 1 -0.000000596 0.000003482 0.000000672 42 1 0.000000310 -0.000003090 0.000003240 43 1 0.000000703 -0.000003742 -0.000001870 44 1 -0.000000513 0.000001038 0.000006019 45 1 0.000000488 -0.000002346 -0.000002131 46 1 -0.000000263 0.000001917 -0.000000550 47 1 0.000000273 -0.000000959 -0.000001750 48 1 -0.000000524 0.000003357 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006019 RMS 0.000001655 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 0.000000049 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= -4.14D-11 DEPred=-2.72D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.22750282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243798D-03 Quartic linear search produced a step of -0.16304. Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 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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 0.000007 0.000004 NO Predicted change in Energy=-7.082900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554383 2.612628 2 9 0 -3.554109 -0.918753 1.742605 3 9 0 -6.940539 -0.985290 -1.485659 4 8 0 -0.784111 0.303309 -1.225322 5 7 0 -2.199475 2.004269 0.782241 6 7 0 1.568151 -1.038740 0.239121 7 7 0 -1.991293 2.741563 -0.328081 8 7 0 -3.824359 3.467290 0.764416 9 7 0 8.693697 0.786784 -1.728505 10 6 0 -1.506139 -0.181085 -0.119018 11 6 0 -0.868129 -1.540059 0.288641 12 6 0 -1.384166 0.833183 1.043655 13 6 0 -2.976523 -0.398002 -0.489640 14 6 0 -0.782420 -2.491875 -0.907137 15 6 0 0.497504 -1.352346 0.898685 16 6 0 -3.934371 -0.761371 0.455049 17 6 0 -3.421651 -0.240913 -1.802850 18 6 0 2.667400 -0.934165 1.067761 19 6 0 -5.270291 -0.964691 0.156684 20 6 0 -4.753935 -0.436107 -2.156032 21 6 0 -3.301374 2.439527 1.411865 22 6 0 2.413735 -1.176008 2.390436 23 6 0 -5.653375 -0.794685 -1.165177 24 6 0 3.971999 -0.574262 0.481011 25 6 0 -2.989401 3.607824 -0.294024 26 6 0 5.156449 -0.667331 1.223897 27 6 0 4.031436 -0.129768 -0.846021 28 6 0 6.373276 -0.316134 0.661450 29 6 0 5.243946 0.222427 -1.419613 30 6 0 6.418301 0.131034 -0.664594 31 6 0 7.678717 0.494279 -1.254013 32 1 0 -1.521192 -1.971802 1.054359 33 1 0 -0.339210 1.142136 1.125816 34 1 0 -1.713626 0.407249 1.991256 35 1 0 -0.121855 -2.073019 -1.666948 36 1 0 -1.771672 -2.650002 -1.342610 37 1 0 -0.383966 -3.456951 -0.587157 38 1 0 -1.023637 1.239223 -1.344000 39 1 0 -2.696357 0.033122 -2.559917 40 1 0 -5.980226 -1.242345 0.925487 41 1 0 -5.096625 -0.315157 -3.176446 42 1 0 -3.668949 1.986823 2.322303 43 1 0 3.092685 -1.145329 3.229628 44 1 0 -3.111389 4.364561 -1.055521 45 1 0 5.134153 -1.028173 2.246426 46 1 0 3.113984 -0.062392 -1.418644 47 1 0 7.288015 -0.391305 1.238425 48 1 0 5.287286 0.568657 -2.446137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737549 4.679105 0.000000 4 O 4.533262 4.239684 6.295226 0.000000 5 N 4.974397 3.361754 6.046365 2.987780 0.000000 6 N 2.561299 5.339702 8.681908 3.078770 4.873386 7 N 5.886113 4.486430 6.302735 2.864857 1.348984 8 N 7.043136 4.501918 5.882082 4.817981 2.186549 9 N 9.345890 12.843918 15.736219 9.503462 11.244879 10 C 3.802848 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818165 12 C 3.569199 2.875146 6.370052 2.406053 1.450692 13 C 4.988717 2.363833 4.129211 2.416555 2.827082 14 C 3.953735 4.144648 6.366076 2.813236 5.007729 15 C 1.744948 4.161222 7.819482 2.982471 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218362 3.612100 3.610717 2.754330 3.635554 18 C 2.535283 6.258022 9.941583 4.324639 5.692310 19 C 6.533481 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595014 21 C 5.818009 3.383978 5.776551 4.225493 1.341662 22 C 1.715563 6.008413 10.127336 5.048595 5.829422 23 C 7.477917 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638887 11.095955 5.128576 6.695271 25 C 7.008516 4.995664 6.174802 4.080494 2.086557 26 C 4.699586 8.729610 12.400803 6.498544 7.838502 27 C 4.972450 8.053818 11.023851 4.849837 6.784512 28 C 6.074762 10.004251 13.502427 7.427773 8.882056 29 C 6.290035 9.418476 12.244371 6.031730 7.964147 30 C 6.756561 10.312401 13.430523 7.226260 8.936912 31 C 8.190392 11.711224 14.695763 8.465032 10.198288 32 H 2.790083 2.390679 6.065824 3.303992 4.042679 33 H 3.267970 3.868238 7.411025 2.535630 2.078918 34 H 3.213936 2.281992 6.430297 3.349803 2.061125 35 H 4.399209 4.973706 6.907277 2.506103 5.190309 36 H 4.819704 3.961421 5.432211 3.116260 5.134223 37 H 3.893093 4.681885 7.064351 3.834961 5.915762 38 H 5.159798 4.537321 6.322837 0.973340 2.547311 39 H 6.417856 4.489265 4.494917 2.347515 3.911819 40 H 6.950558 2.580395 2.608046 5.832207 4.985489 41 H 8.324261 5.190448 2.589954 4.773590 5.426272 42 H 5.674314 2.965065 5.834152 4.872592 2.128720 43 H 2.451874 6.814870 11.087161 6.080681 6.626962 44 H 7.964922 5.994908 6.593051 4.683889 3.127289 45 H 4.425599 8.703546 12.638374 6.989402 8.069799 46 H 4.903151 7.429019 10.097013 3.919982 6.111287 47 H 6.776311 10.866649 14.499146 8.468280 9.795884 48 H 7.116030 9.895869 12.363535 6.198602 8.278587 6 7 8 9 10 6 N 0.000000 7 N 5.223222 0.000000 8 N 7.046943 2.253966 0.000000 9 N 7.614295 10.952230 13.042297 0.000000 10 C 3.211712 2.970009 4.411943 10.371301 0.000000 11 C 2.487817 4.469242 5.834312 10.045476 1.555651 12 C 3.587136 2.427380 3.601533 10.452289 1.547717 13 C 4.647118 3.294488 4.151141 11.795446 1.531810 14 C 2.991771 5.402365 6.896313 10.060867 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534197 16 C 5.513738 4.081592 4.241390 12.908632 2.561756 17 C 5.450165 3.621606 4.528112 12.159085 2.551089 18 C 1.380554 6.096127 7.849061 6.862727 4.403863 19 C 6.839340 4.972238 4.701332 14.199105 3.854723 20 C 6.787393 4.590336 4.962826 13.509887 3.842218 21 C 6.098028 2.198853 1.322498 12.509006 3.526199 22 C 2.315602 6.491684 7.944683 7.762484 4.759480 23 C 7.360846 5.159131 5.023253 14.444960 4.320940 24 C 2.460231 6.870966 8.786220 5.387842 5.524909 25 C 6.530396 1.322039 1.355434 12.104164 4.072656 26 C 3.739466 8.069659 9.897531 4.831486 6.813951 27 C 2.841044 6.692239 8.788962 4.832756 5.585329 28 C 4.877474 8.960731 10.877347 3.508941 7.919126 29 C 4.225329 7.738615 9.875894 3.509230 6.886074 30 C 5.070406 8.811888 10.866681 2.596025 7.949328 31 C 6.474458 9.970794 12.051291 1.157967 9.279327 32 H 3.328552 4.934363 5.913744 10.940663 2.140959 33 H 3.029930 2.720544 4.205142 9.479812 2.159224 34 H 3.991357 3.302339 3.914611 11.058619 2.200556 35 H 2.749355 5.335500 7.093313 9.268022 2.809225 36 H 4.031434 5.490580 6.787809 11.021995 2.768255 37 H 3.215780 6.408758 7.849087 10.085432 3.494241 38 H 3.796413 2.055596 4.153763 9.735457 1.936663 39 H 5.212440 3.579645 4.910915 11.445199 2.724057 40 H 7.582253 5.775340 5.182120 15.049421 4.715371 41 H 7.523889 5.205748 5.608562 13.909845 4.717778 42 H 6.396944 3.226252 2.154750 13.064615 3.916328 43 H 3.358377 7.322025 8.671737 7.725767 5.769955 44 H 7.264286 2.101882 2.150719 12.353682 4.910882 45 H 4.092158 8.462327 10.132152 5.636001 7.099745 46 H 2.468003 5.925820 8.084863 5.652460 4.800902 47 H 5.842485 9.918385 11.772778 3.488052 8.900787 48 H 4.860689 7.885771 10.086219 3.488010 7.219988 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845125 4.493058 17 C 3.547194 3.661641 1.395470 3.582551 4.888082 18 C 3.670709 4.420327 5.879357 4.269420 2.216284 19 C 4.441564 4.372761 2.449539 4.858497 5.828233 20 C 4.721718 4.817098 2.436700 4.643151 6.143972 21 C 4.797855 2.528163 3.431154 6.003468 5.391950 22 C 3.914168 4.502746 6.160764 4.777123 2.434823 23 C 5.056456 5.074943 2.789130 5.164614 6.511822 24 C 4.939292 5.566505 7.018204 5.311186 3.584966 25 C 5.598213 3.473441 4.010620 6.515596 6.179348 26 C 6.158887 6.712948 8.315887 6.568137 4.720252 27 C 5.223228 5.816089 7.022140 5.362508 4.126423 28 C 7.353566 7.851428 9.420746 7.641878 5.971157 29 C 6.586497 7.097365 8.296138 6.629265 5.512089 30 C 7.536131 8.018081 9.411334 7.667389 6.300801 31 C 8.920028 9.355746 10.719822 8.979325 7.721008 32 H 1.095088 2.808350 2.641735 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640855 34 H 2.721355 1.089914 2.897962 4.203897 3.029684 35 H 2.159930 4.169749 3.512957 1.090458 2.735955 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722880 38 H 3.227089 2.448621 2.687788 3.764323 3.749631 39 H 3.732505 3.917610 2.133169 3.573576 4.907361 40 H 5.160208 5.044358 3.426037 5.651286 6.478719 41 H 5.602445 5.736749 3.423540 5.338561 6.998337 42 H 4.941586 2.861129 3.751516 6.230575 5.525945 43 H 4.949067 5.360521 7.157286 5.826015 3.494441 44 H 6.457826 4.456508 4.797960 7.242709 7.037475 45 H 6.334220 6.884751 8.582905 6.862451 4.839423 46 H 4.577723 5.205605 6.170086 4.620173 3.725583 47 H 8.291225 8.760367 10.408987 8.610910 6.866591 48 H 7.057962 7.533718 8.547097 6.969700 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632394 6.767389 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400284 4.187316 6.864872 4.128052 4.807192 22 C 6.649518 7.246364 1.368321 8.004909 8.520172 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908626 7.745528 1.475053 9.256217 9.116743 25 C 4.532543 4.156461 7.381295 5.129668 4.788948 26 C 9.123758 9.106417 2.508175 10.485431 10.473447 27 C 8.096035 7.515077 2.483990 9.392798 8.887785 28 C 10.319323 10.100448 3.778964 11.672536 11.479000 29 C 9.419327 8.686434 3.763419 10.697811 10.046572 30 C 10.451210 9.912549 4.266726 11.768530 11.285606 31 C 11.805141 11.138219 5.704768 13.107078 12.500004 32 H 2.765456 3.843353 4.315226 3.984449 4.807868 33 H 4.122917 4.471169 3.654326 5.449174 5.722864 34 H 2.942331 4.211022 4.673931 4.230572 5.211020 35 H 4.556157 3.776736 4.068854 5.573188 4.937089 36 H 3.387590 2.956004 5.334731 4.162750 3.802220 37 H 4.577960 4.587847 4.291159 5.535416 5.539268 38 H 3.963751 2.855139 4.915685 5.014316 4.169083 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869981 3.400266 1.083194 42 H 3.333115 4.694768 7.089102 3.995703 5.206080 43 H 7.564736 8.281327 2.213397 8.911509 9.543468 44 H 5.406875 4.676019 8.122760 5.876328 5.191868 45 H 9.247613 9.498327 2.735500 10.612423 10.840041 46 H 7.326569 6.549352 2.672384 8.578571 7.911230 47 H 11.255780 11.134134 4.655524 12.617845 12.511312 48 H 9.758320 8.770109 4.633547 10.981270 10.095535 21 22 23 24 25 21 C 0.000000 22 C 6.833167 0.000000 23 C 4.757435 8.824175 0.000000 24 C 7.927886 2.536964 9.767618 0.000000 25 C 2.091005 7.699692 5.218980 8.157917 0.000000 26 C 9.012362 3.023581 11.071413 1.401236 9.323942 27 C 8.091318 3.766461 9.712855 1.400757 7.972857 28 C 10.087401 4.405309 12.173986 2.421843 10.196573 29 C 9.271208 4.947948 10.947642 2.421762 8.973064 30 C 10.203573 5.203663 12.117463 2.791818 10.036446 31 C 11.465309 6.617545 13.394552 4.229876 11.154573 32 H 4.770396 4.231081 4.835998 5.697104 5.925031 33 H 3.246454 3.814677 6.102481 4.684904 3.888326 34 H 2.643253 4.438599 5.189349 5.964104 4.134463 35 H 6.320720 4.867876 5.699441 4.860005 6.509970 36 H 5.985852 5.798787 4.305961 6.373700 6.460865 37 H 6.875740 4.679305 5.931984 5.331539 7.535599 38 H 3.771420 5.620932 5.059964 5.619232 3.252222 39 H 4.683148 7.216719 3.372613 7.354123 4.242480 40 H 4.579191 8.521095 2.162894 9.984522 5.827211 41 H 5.644804 9.388118 2.141289 9.781823 5.304576 42 H 1.081180 6.856179 4.882341 8.266414 3.151920 43 H 7.552447 1.079888 9.794429 2.941803 8.485303 44 H 3.135258 8.549826 5.752525 8.770820 1.080467 45 H 9.158579 2.728236 11.316551 2.161789 9.692187 46 H 7.445012 4.029837 8.801539 2.146367 7.210171 47 H 10.962612 5.069664 13.168888 3.406335 11.134034 48 H 9.599449 5.890127 11.099443 3.406529 9.075884 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805974 6.151115 8.075782 7.530091 8.391202 33 H 5.786714 4.960688 6.884741 6.204572 7.063416 34 H 6.995820 6.429951 8.227373 7.750871 8.559093 35 H 6.180084 4.658323 7.120030 5.841410 6.973966 36 H 7.649628 6.346199 8.706514 7.581272 8.675801 37 H 6.462050 5.534702 7.555401 6.775264 7.690934 38 H 6.958628 5.260787 7.820184 6.349975 7.554609 39 H 8.744966 6.944579 9.631066 8.023998 9.310146 40 H 11.155502 10.227876 12.390989 11.559719 12.575293 41 H 11.163000 9.422672 12.094961 10.502518 11.794152 42 H 9.281092 8.591517 10.435916 9.826227 10.682608 43 H 2.917286 4.303897 4.247986 5.302275 5.277668 44 H 9.943481 8.441732 10.715212 9.332817 10.435064 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388711 3.331485 0.000000 34 H 9.937578 2.564116 1.782712 0.000000 35 H 8.222558 3.061683 4.264270 4.697651 0.000000 36 H 9.960131 2.503628 4.746091 4.523806 1.777639 37 H 9.003542 2.488680 4.907940 4.832003 1.774801 38 H 8.734644 4.038609 2.564733 3.506023 3.447963 39 H 10.467102 4.296943 4.513389 4.671071 3.444021 40 H 13.940331 4.520144 6.127556 4.696903 6.459973 41 H 12.944509 5.781687 6.577702 6.218657 5.487895 42 H 11.991132 4.678808 3.637614 2.535337 6.706588 43 H 6.619897 5.167467 4.629949 5.200451 5.930459 44 H 11.464941 6.865115 4.777785 5.186223 7.124156 45 H 4.587563 6.826792 5.993640 7.001260 6.635649 46 H 4.601497 5.589853 4.455302 5.929065 3.817713 47 H 2.673790 8.951759 7.780662 9.068296 8.134835 48 H 2.673132 8.066151 6.689185 8.290313 6.069959 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960509 4.799587 0.000000 39 H 3.088047 4.628125 2.393977 0.000000 40 H 4.983742 6.205699 5.989702 4.955669 0.000000 41 H 4.457552 6.227715 4.728974 2.502537 4.297242 42 H 6.207366 6.992192 4.582397 5.347799 4.209587 43 H 6.843345 5.656726 6.599111 8.271674 9.361421 44 H 7.147122 8.296640 3.769571 4.604000 6.602425 45 H 7.949965 6.661667 7.480015 9.249010 11.194650 46 H 5.529118 4.944700 4.338165 5.922136 9.465300 47 H 9.687177 8.461102 8.855004 10.690895 13.299190 48 H 7.836226 7.198919 6.441437 8.002394 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.430329 7.506884 0.000000 44 H 5.508107 4.168238 9.338732 0.000000 45 H 11.601068 9.305406 2.268921 10.391025 0.000000 46 H 8.400468 8.012625 4.772802 7.647551 4.294946 47 H 13.148240 11.264340 4.704704 11.663107 2.461867 48 H 10.447014 10.245163 6.322051 9.320968 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869356664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 576. 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 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000623 -0.000003106 -0.000001961 2 9 0.000000409 -0.000002425 -0.000000353 3 9 -0.000000213 0.000001254 0.000000248 4 8 -0.000000256 0.000001427 0.000000640 5 7 0.000000080 -0.000001198 0.000003212 6 7 0.000000015 -0.000000048 -0.000001443 7 7 -0.000000222 0.000000117 0.000003632 8 7 0.000000020 -0.000001313 0.000005041 9 7 -0.000000435 0.000002734 -0.000000555 10 6 -0.000000024 -0.000000018 0.000000163 11 6 0.000000152 -0.000000481 -0.000001619 12 6 0.000000069 -0.000001443 0.000001356 13 6 -0.000000078 0.000000374 0.000000149 14 6 0.000000009 0.000001023 -0.000002803 15 6 0.000000415 -0.000001120 -0.000001630 16 6 0.000000087 -0.000000887 -0.000000041 17 6 -0.000000302 0.000001926 0.000000493 18 6 0.000000044 -0.000001142 -0.000001612 19 6 0.000000162 -0.000000613 -0.000000009 20 6 -0.000000390 0.000002250 0.000000490 21 6 -0.000000027 -0.000001897 0.000003627 22 6 0.000000585 -0.000002899 -0.000001665 23 6 -0.000000175 0.000000987 0.000000164 24 6 0.000000249 -0.000000309 -0.000001328 25 6 -0.000000556 0.000000265 0.000005284 26 6 0.000000417 -0.000001075 -0.000001619 27 6 -0.000000164 0.000001310 -0.000000971 28 6 0.000000125 -0.000000394 -0.000001529 29 6 -0.000000235 0.000002167 -0.000000579 30 6 -0.000000158 0.000001271 -0.000000961 31 6 -0.000000270 0.000002125 -0.000000757 32 1 0.000000350 -0.000001423 -0.000002011 33 1 0.000000139 -0.000001415 0.000001533 34 1 0.000000377 -0.000002575 0.000000946 35 1 -0.000000166 0.000002004 -0.000002387 36 1 -0.000000053 0.000001491 -0.000002796 37 1 0.000000137 0.000000671 -0.000004040 38 1 -0.000000366 0.000001542 0.000001846 39 1 -0.000000505 0.000002900 0.000000666 40 1 0.000000251 -0.000001611 -0.000000279 41 1 -0.000000589 0.000003472 0.000000689 42 1 0.000000342 -0.000003111 0.000003249 43 1 0.000000714 -0.000003767 -0.000001885 44 1 -0.000000503 0.000001000 0.000006038 45 1 0.000000484 -0.000002409 -0.000002139 46 1 -0.000000295 0.000001984 -0.000000531 47 1 0.000000254 -0.000001020 -0.000001777 48 1 -0.000000530 0.000003406 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000063 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= 4.73D-11 DEPred=-7.08D-12 R=-6.68D+00 Trust test=-6.68D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.68396574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.542485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554408 2.612622 2 9 0 -3.554099 -0.918733 1.742615 3 9 0 -6.940552 -0.985299 -1.485624 4 8 0 -0.784118 0.303287 -1.225346 5 7 0 -2.199458 2.004273 0.782213 6 7 0 1.568146 -1.038737 0.239120 7 7 0 -1.991286 2.741551 -0.328122 8 7 0 -3.824322 3.467317 0.764400 9 7 0 8.693691 0.786826 -1.728476 10 6 0 -1.506140 -0.181093 -0.119032 11 6 0 -0.868133 -1.540065 0.288637 12 6 0 -1.384153 0.833185 1.043631 13 6 0 -2.976528 -0.398009 -0.489640 14 6 0 -0.782427 -2.491890 -0.907135 15 6 0 0.497499 -1.352354 0.898681 16 6 0 -3.934369 -0.761364 0.455060 17 6 0 -3.421665 -0.240933 -1.802848 18 6 0 2.667395 -0.934172 1.067762 19 6 0 -5.270293 -0.964684 0.156707 20 6 0 -4.753951 -0.436128 -2.156019 21 6 0 -3.301339 2.439555 1.411852 22 6 0 2.413732 -1.176032 2.390434 23 6 0 -5.653385 -0.794693 -1.165154 24 6 0 3.971994 -0.574260 0.481016 25 6 0 -2.989381 3.607826 -0.294057 26 6 0 5.156449 -0.667380 1.223888 27 6 0 4.031425 -0.129704 -0.845995 28 6 0 6.373276 -0.316173 0.661446 29 6 0 5.243935 0.222502 -1.419581 30 6 0 6.418295 0.131057 -0.664576 31 6 0 7.678711 0.494312 -1.253989 32 1 0 -1.521198 -1.971802 1.054358 33 1 0 -0.339195 1.142133 1.125781 34 1 0 -1.713608 0.407262 1.991239 35 1 0 -0.121857 -2.073044 -1.666946 36 1 0 -1.771679 -2.650013 -1.342610 37 1 0 -0.383981 -3.456966 -0.587147 38 1 0 -1.023641 1.239201 -1.344030 39 1 0 -2.696375 0.033091 -2.559924 40 1 0 -5.980223 -1.242328 0.925519 41 1 0 -5.096648 -0.315190 -3.176432 42 1 0 -3.668902 1.986866 2.322303 43 1 0 3.092683 -1.145361 3.229625 44 1 0 -3.111373 4.364555 -1.055561 45 1 0 5.134157 -1.028274 2.246399 46 1 0 3.113969 -0.062288 -1.418607 47 1 0 7.288019 -0.391385 1.238409 48 1 0 5.287270 0.568781 -2.446089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441996 0.000000 3 F 8.737540 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974415 3.361754 6.046371 2.987780 0.000000 6 N 2.561300 5.339690 8.681909 3.078772 4.873366 7 N 5.886136 4.486426 6.302735 2.864855 1.348984 8 N 7.043150 4.501929 5.882116 4.817988 2.186549 9 N 9.345889 12.843899 15.736231 9.503464 11.244840 10 C 3.802858 2.864258 5.661021 1.407079 2.463485 11 C 2.834859 3.116812 6.350594 2.386870 3.818165 12 C 3.569216 2.875145 6.370054 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416555 2.827085 14 C 3.953726 4.144655 6.366080 2.813233 5.007730 15 C 1.744949 4.161213 7.819479 2.982479 4.307445 16 C 5.222677 1.351728 3.585183 3.725765 3.281112 17 C 6.218365 3.612100 3.610718 2.754330 3.635559 18 C 2.535282 6.258007 9.941582 4.324650 5.692298 19 C 6.533471 2.337207 2.342529 4.862466 4.316943 20 C 7.371675 4.107542 2.352072 4.143967 4.595020 21 C 5.818020 3.383990 5.776579 4.225500 1.341662 22 C 1.715563 6.008400 10.127331 5.048613 5.829428 23 C 7.477910 3.588525 1.340086 4.991888 4.853460 24 C 3.981456 7.638872 11.095958 5.128583 6.695249 25 C 7.008536 4.995666 6.174819 4.080498 2.086557 26 C 4.699586 8.729598 12.400804 6.498559 7.838505 27 C 4.972449 8.053796 11.023858 4.849829 6.784454 28 C 6.074762 10.004238 13.502432 7.427786 8.882050 29 C 6.290033 9.418455 12.244381 6.031723 7.964088 30 C 6.756560 10.312384 13.430531 7.226263 8.936878 31 C 8.190391 11.711206 14.695773 8.465033 10.198251 32 H 2.790079 2.390677 6.065813 3.303992 4.042681 33 H 3.267996 3.868237 7.411027 2.535629 2.078919 34 H 3.213945 2.281990 6.430299 3.349802 2.061125 35 H 4.399201 4.973714 6.907292 2.506103 5.190311 36 H 4.819697 3.961435 5.432217 3.116249 5.134224 37 H 3.893078 4.681887 7.064349 3.834959 5.915762 38 H 5.159819 4.537320 6.322839 0.973340 2.547311 39 H 6.417864 4.489265 4.494917 2.347516 3.911824 40 H 6.950544 2.580395 2.608046 5.832207 4.985493 41 H 8.324260 5.190448 2.589954 4.773590 5.426279 42 H 5.674317 2.965085 5.834190 4.872600 2.128720 43 H 2.451874 6.814856 11.087154 6.080702 6.626973 44 H 7.964944 5.994909 6.593065 4.683892 3.127289 45 H 4.425598 8.703539 12.638372 6.989424 8.069826 46 H 4.903149 7.428994 10.097021 3.919959 6.111202 47 H 6.776311 10.866639 14.499150 8.468298 9.795893 48 H 7.116028 9.895845 12.363547 6.198585 8.278506 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046925 2.253966 0.000000 9 N 7.614296 10.952199 13.042243 0.000000 10 C 3.211706 2.970006 4.411952 10.371293 0.000000 11 C 2.487818 4.469240 5.834319 10.045479 1.555651 12 C 3.587116 2.427380 3.601533 10.452257 1.547716 13 C 4.647115 3.294484 4.151158 11.795446 1.531810 14 C 2.991779 5.402361 6.896326 10.060884 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513731 4.081588 4.241408 12.908626 2.561756 17 C 5.450168 3.621604 4.528137 12.159098 2.551089 18 C 1.380554 6.096125 7.849046 6.862727 4.403862 19 C 6.839336 4.972236 4.701357 14.199103 3.854723 20 C 6.787396 4.590335 4.962857 13.509903 3.842218 21 C 6.098007 2.198852 1.322498 12.508953 3.526207 22 C 2.315603 6.491701 7.944683 7.762481 4.759487 23 C 7.360846 5.159130 5.023284 14.444969 4.320940 24 C 2.460231 6.870954 8.786193 5.387842 5.524906 25 C 6.530382 1.322039 1.355434 12.104122 4.072659 26 C 3.739464 8.069675 9.897529 4.831485 6.813956 27 C 2.841049 6.692185 8.788896 4.832756 5.585314 28 C 4.877472 8.960737 10.877334 3.508940 7.919128 29 C 4.225333 7.738559 9.875823 3.509230 6.886060 30 C 5.070407 8.811862 10.866637 2.596025 7.949322 31 C 6.474459 9.970765 12.051241 1.157967 9.279320 32 H 3.328553 4.934362 5.913752 10.940665 2.140959 33 H 3.029903 2.720547 4.205138 9.479771 2.159224 34 H 3.991333 3.302339 3.914611 11.058581 2.200556 35 H 2.749361 5.335498 7.093327 9.268037 2.809227 36 H 4.031440 5.490572 6.787825 11.022010 2.768252 37 H 3.215796 6.408755 7.849097 10.085461 3.494241 38 H 3.796409 2.055593 4.153769 9.735449 1.936663 39 H 5.212447 3.579644 4.910937 11.445218 2.724058 40 H 7.582246 5.775338 5.182145 15.049415 4.715371 41 H 7.523895 5.205748 5.608595 13.909869 4.717778 42 H 6.396921 3.226252 2.154750 13.064556 3.916338 43 H 3.358378 7.322048 8.671740 7.725763 5.769964 44 H 7.264274 2.101882 2.150719 12.353643 4.910884 45 H 4.092153 8.462368 10.132176 5.636000 7.099755 46 H 2.468011 5.925732 8.084770 5.652461 4.800876 47 H 5.842482 9.918408 11.772782 3.488051 8.900792 48 H 4.860694 7.885689 10.086122 3.488010 7.219967 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061490 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845132 4.493053 17 C 3.547193 3.661643 1.395470 3.582553 4.888084 18 C 3.670709 4.420315 5.879357 4.269423 2.216284 19 C 4.441562 4.372762 2.449539 4.858503 5.828228 20 C 4.721716 4.817100 2.436700 4.643154 6.143972 21 C 4.797862 2.528163 3.431172 6.003479 5.391946 22 C 3.914168 4.502751 6.160766 4.777119 2.434823 23 C 5.056454 5.074945 2.789130 5.164619 6.511819 24 C 4.939293 5.566484 7.018204 5.311194 3.584966 25 C 5.598216 3.473442 4.010627 6.515601 6.179348 26 C 6.158885 6.712947 8.315891 6.568130 4.720249 27 C 5.223234 5.816040 7.022134 5.362539 4.126426 28 C 7.353564 7.851420 9.420750 7.641876 5.971156 29 C 6.586503 7.097316 8.296133 6.629295 5.512092 30 C 7.536133 8.018051 9.411333 7.667403 6.300801 31 C 8.920030 9.355715 10.719821 8.979341 7.721008 32 H 1.095088 2.808353 2.641730 2.159566 2.117331 33 H 2.859156 1.092765 3.455017 4.187520 2.640851 34 H 2.721354 1.089914 2.897962 4.203897 3.029674 35 H 2.159930 4.169747 3.512967 1.090458 2.735953 36 H 2.170102 4.239928 2.692720 1.092365 3.443323 37 H 2.162385 4.697359 4.010989 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764320 3.749637 39 H 3.732504 3.917612 2.133169 3.573575 4.907366 40 H 5.160206 5.044359 3.426037 5.651292 6.478712 41 H 5.602442 5.736752 3.423540 5.338562 6.998338 42 H 4.941595 2.861129 3.751538 6.230591 5.525938 43 H 4.949067 5.360529 7.157288 5.826010 3.494442 44 H 6.457828 4.456509 4.797965 7.242711 7.037476 45 H 6.334213 6.884769 8.582910 6.862427 4.839418 46 H 4.577733 5.205534 6.170075 4.620223 3.725588 47 H 8.291222 8.760370 10.408992 8.610899 6.866589 48 H 7.057971 7.533654 8.547089 6.969742 6.149809 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632387 6.767395 0.000000 19 C 1.383852 2.789462 7.989859 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400303 4.187338 6.864854 4.128076 4.807218 22 C 6.649512 7.246370 1.368321 8.004900 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908619 7.745536 1.475054 9.256212 9.116751 25 C 4.532549 4.156474 7.381289 5.129678 4.788964 26 C 9.123754 9.106427 2.508174 10.485428 10.473455 27 C 8.096024 7.515084 2.483990 9.392792 8.887794 28 C 10.319319 10.100459 3.778964 11.672533 11.479011 29 C 9.419317 8.686442 3.763419 10.697807 10.046584 30 C 10.451203 9.912560 4.266726 11.768527 11.285618 31 C 11.805134 11.138230 5.704768 13.107075 12.500018 32 H 2.765450 3.843345 4.315226 3.984441 4.807858 33 H 4.122917 4.471170 3.654312 5.449175 5.722866 34 H 2.942331 4.211022 4.673912 4.230573 5.211021 35 H 4.556168 3.776749 4.068855 5.573201 4.937103 36 H 3.387601 2.956001 5.334733 4.162761 3.802219 37 H 4.577961 4.587845 4.291167 5.535416 5.539266 38 H 3.963751 2.855141 4.915693 5.014317 4.169085 39 H 3.354685 1.083650 6.547193 3.873072 2.148703 40 H 2.153642 3.872079 8.654276 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400266 1.083194 42 H 3.333143 4.694794 7.089077 3.995736 5.206112 43 H 7.564729 8.281334 2.213396 8.911499 9.543471 44 H 5.406880 4.676029 8.122757 5.876336 5.191882 45 H 9.247611 9.498337 2.735499 10.612419 10.840046 46 H 7.326554 6.549356 2.672384 8.578564 7.911238 47 H 11.255777 11.134147 4.655524 12.617843 12.511323 48 H 9.758308 8.770117 4.633547 10.981266 10.095549 21 22 23 24 25 21 C 0.000000 22 C 6.833163 0.000000 23 C 4.757462 8.824171 0.000000 24 C 7.927856 2.536964 9.767619 0.000000 25 C 2.091005 7.699703 5.218995 8.157900 0.000000 26 C 9.012355 3.023583 11.071415 1.401236 9.323953 27 C 8.091254 3.766458 9.712859 1.400757 7.972797 28 C 10.087384 4.405309 12.173990 2.421843 10.196574 29 C 9.271140 4.947945 10.947648 2.421762 8.972999 30 C 10.203528 5.203661 12.117469 2.791817 10.036412 31 C 11.465259 6.617543 13.394559 4.229875 11.154534 32 H 4.770405 4.231078 4.835989 5.697104 5.925034 33 H 3.246450 3.814687 6.102483 4.684877 3.888325 34 H 2.643253 4.438594 5.189350 5.964078 4.134463 35 H 6.320732 4.867871 5.699455 4.860011 6.509978 36 H 5.985868 5.798784 4.305967 6.373706 6.460868 37 H 6.875750 4.679299 5.931983 5.331555 7.535603 38 H 3.771425 5.620952 5.059966 5.619235 3.252225 39 H 4.683167 7.216731 3.372613 7.354137 4.242492 40 H 4.579214 8.521082 2.162894 9.984513 5.827220 41 H 5.644830 9.388123 2.141289 9.781836 5.304594 42 H 1.081180 6.856166 4.882377 8.266378 3.151920 43 H 7.552445 1.079888 9.794425 2.941801 8.485318 44 H 3.135258 8.549841 5.752537 8.770807 1.080467 45 H 9.158597 2.728240 11.316551 2.161788 9.692225 46 H 7.444924 4.029832 8.801543 2.146367 7.210079 47 H 10.962610 5.069666 13.168893 3.406334 11.134052 48 H 9.599360 5.890123 11.099451 3.406529 9.075792 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455593 2.455491 1.438058 32 H 6.805970 6.151120 8.075779 7.530097 8.391203 33 H 5.786714 4.960624 6.884732 6.204508 7.063379 34 H 6.995811 6.429901 8.227357 7.750821 8.559059 35 H 6.180074 4.658355 7.120025 5.841441 6.973979 36 H 7.649620 6.346227 8.706511 7.581299 8.675814 37 H 6.462042 5.534752 7.555401 6.775313 7.690959 38 H 6.958646 5.260763 7.820198 6.349952 7.554604 39 H 8.744983 6.944591 9.631084 8.024012 9.310163 40 H 11.155493 10.227867 12.390982 11.559711 12.575286 41 H 11.163012 9.422688 12.094977 10.502537 11.794171 42 H 9.281075 8.591450 10.435889 9.826156 10.682557 43 H 2.917290 4.303890 4.247987 5.302268 5.277664 44 H 9.943498 8.441674 10.715218 9.332754 10.435035 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388671 3.331489 0.000000 34 H 9.937542 2.564120 1.782712 0.000000 35 H 8.222573 3.061683 4.264261 4.697649 0.000000 36 H 9.960145 2.503630 4.746086 4.523809 1.777639 37 H 9.003570 2.488677 4.907937 4.832002 1.774801 38 H 8.734637 4.038609 2.564733 3.506023 3.447964 39 H 10.467120 4.296937 4.513391 4.671072 3.444032 40 H 13.940324 4.520136 6.127556 4.696903 6.459986 41 H 12.944531 5.781677 6.577704 6.218659 5.487909 42 H 11.991076 4.678822 3.637608 2.535336 6.706602 43 H 6.619893 5.167464 4.629964 5.200449 5.930453 44 H 11.464906 6.865117 4.777786 5.186223 7.124162 45 H 4.587564 6.826783 5.993666 7.001269 6.635623 46 H 4.601497 5.589863 4.455208 5.928999 3.817771 47 H 2.673789 8.951754 7.780666 9.068291 8.134822 48 H 2.673132 8.066159 6.689103 8.290251 6.070004 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799586 0.000000 39 H 3.088036 4.628122 2.393980 0.000000 40 H 4.983756 6.205699 5.989703 4.955669 0.000000 41 H 4.457547 6.227711 4.728976 2.502537 4.297242 42 H 6.207390 6.992205 4.582403 5.347821 4.209620 43 H 6.843341 5.656718 6.599134 8.271687 9.361406 44 H 7.147122 8.296643 3.769573 4.604011 6.602432 45 H 7.949943 6.661635 7.480047 9.249025 11.194641 46 H 5.529163 4.944776 4.338116 5.922144 9.465291 47 H 9.687166 8.461089 8.855027 10.690914 13.299182 48 H 7.836266 7.198986 6.441397 8.002407 11.899758 41 42 43 44 45 41 H 0.000000 42 H 6.129764 0.000000 43 H 10.430335 7.506871 0.000000 44 H 5.508124 4.168238 9.338753 0.000000 45 H 11.601076 9.305412 2.268934 10.391069 0.000000 46 H 8.400484 8.012539 4.772794 7.647459 4.294946 47 H 13.148255 11.264326 4.704708 11.663132 2.461868 48 H 10.447036 10.245075 6.322043 9.320874 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893953 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866772881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1472 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1446 731. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000502 -0.000003294 -0.000002123 2 9 0.000000395 -0.000002418 -0.000000292 3 9 -0.000000160 0.000001274 0.000000262 4 8 -0.000000241 0.000001430 0.000000588 5 7 0.000000218 -0.000000966 0.000002987 6 7 0.000000562 -0.000000175 -0.000001412 7 7 -0.000000234 0.000000236 0.000003952 8 7 -0.000000291 -0.000001198 0.000005022 9 7 -0.000000351 0.000002746 -0.000000640 10 6 -0.000000072 -0.000000035 0.000000289 11 6 0.000000095 -0.000000301 -0.000001638 12 6 0.000000048 -0.000001380 0.000001475 13 6 -0.000000010 0.000000396 -0.000000086 14 6 0.000000035 0.000000951 -0.000002817 15 6 0.000000022 -0.000001131 -0.000001275 16 6 -0.000000052 -0.000000919 0.000000033 17 6 -0.000000235 0.000001905 0.000000546 18 6 0.000000305 -0.000001137 -0.000001665 19 6 0.000000235 -0.000000617 0.000000049 20 6 -0.000000531 0.000002222 0.000000510 21 6 0.000000095 -0.000002278 0.000003661 22 6 0.000000632 -0.000002670 -0.000001922 23 6 -0.000000173 0.000001021 0.000000046 24 6 0.000000041 -0.000000312 -0.000001363 25 6 -0.000000283 0.000000042 0.000005107 26 6 0.000000208 -0.000001083 -0.000001760 27 6 -0.000000147 0.000001264 -0.000000763 28 6 0.000000053 -0.000000418 -0.000001271 29 6 -0.000000424 0.000002043 -0.000000595 30 6 -0.000000173 0.000001296 -0.000001088 31 6 -0.000000232 0.000002164 -0.000000714 32 1 0.000000377 -0.000001415 -0.000001994 33 1 0.000000105 -0.000001470 0.000001531 34 1 0.000000383 -0.000002561 0.000000943 35 1 -0.000000137 0.000002033 -0.000002422 36 1 -0.000000039 0.000001497 -0.000002782 37 1 0.000000141 0.000000667 -0.000004052 38 1 -0.000000389 0.000001536 0.000001803 39 1 -0.000000469 0.000002924 0.000000671 40 1 0.000000246 -0.000001610 -0.000000268 41 1 -0.000000579 0.000003489 0.000000693 42 1 0.000000258 -0.000003096 0.000003280 43 1 0.000000690 -0.000003718 -0.000001885 44 1 -0.000000551 0.000001065 0.000006041 45 1 0.000000530 -0.000002347 -0.000002106 46 1 -0.000000204 0.000001937 -0.000000564 47 1 0.000000310 -0.000000960 -0.000001730 48 1 -0.000000507 0.000003373 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001655 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 0.000000065 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.18D-11 DEPred=-2.54D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-8.26829525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243800D-03 Quartic linear search produced a step of -0.34080. Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 0.00000 0.00000 1.56083 A2 1.87612 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 -0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 0.00000 1.91153 A27 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 0.00000 1.90331 A34 1.89926 0.00000 -0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 -0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 -0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 0.00000 -0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 -0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 -0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 -0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 -0.00000 0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00625 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 -0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00000 0.00000 3.12639 D5 -2.89691 0.00000 -0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 -0.00000 -0.00000 0.00000 0.00000 1.30441 D8 3.02889 -0.00000 -0.00000 -0.00000 -0.00001 3.02888 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02037 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3.14042 D101 -3.13327 0.00000 -0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 -0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 -0.00000 -0.00000 -0.00000 -3.12009 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00653 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D111 3.12402 0.00000 0.00000 0.00000 0.00000 3.12402 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 -0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.185970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755232 -1.554418 2.612620 2 9 0 -3.554098 -0.918735 1.742615 3 9 0 -6.940553 -0.985284 -1.485623 4 8 0 -0.784117 0.303288 -1.225344 5 7 0 -2.199454 2.004271 0.782219 6 7 0 1.568146 -1.038741 0.239119 7 7 0 -1.991278 2.741553 -0.328112 8 7 0 -3.824326 3.467305 0.764399 9 7 0 8.693688 0.786830 -1.728479 10 6 0 -1.506138 -0.181094 -0.119030 11 6 0 -0.868133 -1.540068 0.288634 12 6 0 -1.384150 0.833182 1.043634 13 6 0 -2.976526 -0.398007 -0.489639 14 6 0 -0.782427 -2.491890 -0.907139 15 6 0 0.497499 -1.352359 0.898680 16 6 0 -3.934369 -0.761362 0.455060 17 6 0 -3.421664 -0.240926 -1.802847 18 6 0 2.667395 -0.934175 1.067761 19 6 0 -5.270292 -0.964678 0.156707 20 6 0 -4.753951 -0.436117 -2.156018 21 6 0 -3.301343 2.439543 1.411851 22 6 0 2.413731 -1.176037 2.390433 23 6 0 -5.653385 -0.794682 -1.165153 24 6 0 3.971993 -0.574261 0.481016 25 6 0 -2.989379 3.607823 -0.294051 26 6 0 5.156445 -0.667355 1.223895 27 6 0 4.031426 -0.129730 -0.846003 28 6 0 6.373272 -0.316146 0.661453 29 6 0 5.243936 0.222477 -1.419590 30 6 0 6.418293 0.131059 -0.664578 31 6 0 7.678708 0.494315 -1.253991 32 1 0 -1.521199 -1.971806 1.054354 33 1 0 -0.339192 1.142128 1.125785 34 1 0 -1.713605 0.407257 1.991241 35 1 0 -0.121853 -2.073043 -1.666948 36 1 0 -1.771678 -2.650008 -1.342617 37 1 0 -0.383985 -3.456968 -0.587154 38 1 0 -1.023637 1.239202 -1.344026 39 1 0 -2.696373 0.033098 -2.559922 40 1 0 -5.980223 -1.242322 0.925518 41 1 0 -5.096648 -0.315175 -3.176430 42 1 0 -3.668911 1.986850 2.322298 43 1 0 3.092681 -1.145368 3.229625 44 1 0 -3.111369 4.364554 -1.055553 45 1 0 5.134152 -1.028227 2.246414 46 1 0 3.113973 -0.062334 -1.418622 47 1 0 7.288013 -0.391337 1.238423 48 1 0 5.287273 0.568736 -2.446105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441996 0.000000 3 F 8.737540 4.679105 0.000000 4 O 4.533280 4.239683 6.295226 0.000000 5 N 4.974414 3.361753 6.046368 2.987780 0.000000 6 N 2.561299 5.339689 8.681909 3.078771 4.873365 7 N 5.886135 4.486427 6.302735 2.864856 1.348984 8 N 7.043151 4.501919 5.882093 4.817983 2.186549 9 N 9.345890 12.843897 15.736227 9.503459 11.244834 10 C 3.802858 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569216 2.875145 6.370053 2.406053 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953726 4.144656 6.366084 2.813232 5.007730 15 C 1.744948 4.161213 7.819480 2.982479 4.307445 16 C 5.222677 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258006 9.941582 4.324648 5.692295 19 C 6.533471 2.337207 2.342529 4.862466 4.316940 20 C 7.371675 4.107542 2.352072 4.143966 4.595017 21 C 5.818021 3.383980 5.776560 4.225495 1.341662 22 C 1.715563 6.008399 10.127330 5.048611 5.829424 23 C 7.477910 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638870 11.095957 5.128580 6.695245 25 C 7.008536 4.995663 6.174808 4.080495 2.086557 26 C 4.699586 8.729594 12.400803 6.498553 7.838489 27 C 4.972450 8.053797 11.023857 4.849831 6.784463 28 C 6.074762 10.004234 13.502430 7.427780 8.882035 29 C 6.290034 9.418455 12.244379 6.031722 7.964094 30 C 6.756560 10.312382 13.430528 7.226259 8.936873 31 C 8.190391 11.711204 14.695770 8.465029 10.198245 32 H 2.790079 2.390678 6.065814 3.303992 4.042681 33 H 3.267996 3.868237 7.411026 2.535630 2.078919 34 H 3.213944 2.281991 6.430298 3.349803 2.061125 35 H 4.399199 4.973716 6.907298 2.506104 5.190312 36 H 4.819698 3.961438 5.432221 3.116246 5.134222 37 H 3.893079 4.681887 7.064351 3.834960 5.915762 38 H 5.159819 4.537320 6.322838 0.973340 2.547311 39 H 6.417864 4.489265 4.494917 2.347515 3.911822 40 H 6.950545 2.580395 2.608046 5.832207 4.985490 41 H 8.324261 5.190448 2.589954 4.773590 5.426275 42 H 5.674319 2.965069 5.834165 4.872594 2.128720 43 H 2.451874 6.814854 11.087154 6.080700 6.626969 44 H 7.964944 5.994906 6.593055 4.683889 3.127289 45 H 4.425599 8.703533 12.638372 6.989416 8.069801 46 H 4.903150 7.428998 10.097020 3.919966 6.111224 47 H 6.776311 10.866634 14.499148 8.468289 9.795871 48 H 7.116029 9.895847 12.363544 6.198588 8.278521 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046923 2.253966 0.000000 9 N 7.614296 10.952190 13.042241 0.000000 10 C 3.211705 2.970008 4.411945 10.371290 0.000000 11 C 2.487818 4.469241 5.834314 10.045477 1.555651 12 C 3.587114 2.427380 3.601533 10.452252 1.547717 13 C 4.647115 3.294487 4.151146 11.795442 1.531810 14 C 2.991779 5.402363 6.896318 10.060882 2.546498 15 C 1.296017 4.945619 6.474980 8.868799 2.534198 16 C 5.513731 4.081590 4.241394 12.908623 2.561756 17 C 5.450168 3.621606 4.528120 12.159093 2.551089 18 C 1.380554 6.096120 7.849045 6.862727 4.403860 19 C 6.839336 4.972237 4.701339 14.199100 3.854723 20 C 6.787396 4.590337 4.962836 13.509899 3.842218 21 C 6.098006 2.198852 1.322498 12.508952 3.526201 22 C 2.315602 6.491695 7.944682 7.762483 4.759485 23 C 7.360846 5.159131 5.023263 14.444965 4.320940 24 C 2.460231 6.870947 8.786191 5.387842 5.524903 25 C 6.530379 1.322040 1.355434 12.104116 4.072656 26 C 3.739465 8.069654 9.897515 4.831486 6.813950 27 C 2.841046 6.692193 8.788908 4.832756 5.585316 28 C 4.877473 8.960717 10.877321 3.508940 7.919122 29 C 4.225330 7.738565 9.875834 3.509230 6.886060 30 C 5.070407 8.811854 10.866635 2.596025 7.949319 31 C 6.474459 9.970756 12.051240 1.157967 9.279317 32 H 3.328553 4.934363 5.913746 10.940664 2.140959 33 H 3.029901 2.720545 4.205141 9.479766 2.159224 34 H 3.991332 3.302339 3.914611 11.058578 2.200556 35 H 2.749358 5.335501 7.093322 9.268032 2.809229 36 H 4.031439 5.490572 6.787813 11.022006 2.768251 37 H 3.215799 6.408757 7.849090 10.085464 3.494241 38 H 3.796408 2.055595 4.153765 9.735443 1.936663 39 H 5.212446 3.579646 4.910923 11.445213 2.724057 40 H 7.582247 5.775339 5.182127 15.049412 4.715371 41 H 7.523895 5.205750 5.608573 13.909864 4.717778 42 H 6.396920 3.226252 2.154750 13.064558 3.916331 43 H 3.358377 7.322041 8.671740 7.725765 5.769962 44 H 7.264271 2.101882 2.150719 12.353635 4.910882 45 H 4.092156 8.462339 10.132152 5.636001 7.099748 46 H 2.468006 5.925756 8.084796 5.652461 4.800882 47 H 5.842484 9.918380 11.772761 3.488052 8.900785 48 H 4.860691 7.885704 10.086143 3.488010 7.219969 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061491 0.000000 15 C 1.507429 2.887595 3.860968 2.489523 0.000000 16 C 3.167946 3.064735 1.393537 3.845134 4.493053 17 C 3.547193 3.661643 1.395470 3.582555 4.888084 18 C 3.670709 4.420311 5.879356 4.269423 2.216284 19 C 4.441563 4.372761 2.449539 4.858506 5.828228 20 C 4.721717 4.817100 2.436700 4.643157 6.143973 21 C 4.797857 2.528163 3.431160 6.003473 5.391944 22 C 3.914168 4.502747 6.160765 4.777120 2.434822 23 C 5.056455 5.074944 2.789130 5.164622 6.511819 24 C 4.939293 5.566480 7.018202 5.311194 3.584966 25 C 5.598213 3.473441 4.010622 6.515597 6.179347 26 C 6.158886 6.712934 8.315886 6.568137 4.720251 27 C 5.223231 5.816047 7.022134 5.362529 4.126425 28 C 7.353565 7.851408 9.420745 7.641882 5.971157 29 C 6.586500 7.097320 8.296132 6.629286 5.512090 30 C 7.536132 8.018047 9.411330 7.667402 6.300801 31 C 8.920028 9.355710 10.719818 8.979339 7.721008 32 H 1.095088 2.808354 2.641730 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187520 2.640851 34 H 2.721354 1.089914 2.897962 4.203897 3.029673 35 H 2.159930 4.169748 3.512971 1.090458 2.735951 36 H 2.170102 4.239928 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722884 38 H 3.227089 2.448621 2.687788 3.764319 3.749636 39 H 3.732504 3.917612 2.133168 3.573576 4.907366 40 H 5.160207 5.044359 3.426037 5.651296 6.478713 41 H 5.602443 5.736751 3.423540 5.338565 6.998339 42 H 4.941588 2.861129 3.751523 6.230583 5.525936 43 H 4.949067 5.360525 7.157287 5.826010 3.494441 44 H 6.457826 4.456508 4.797961 7.242709 7.037475 45 H 6.334217 6.884750 8.582906 6.862442 4.839421 46 H 4.577727 5.205551 6.170078 4.620204 3.725585 47 H 8.291224 8.760354 10.408987 8.610909 6.866590 48 H 7.057966 7.533664 8.547089 6.969727 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632387 6.767394 0.000000 19 C 1.383851 2.789462 7.989858 0.000000 20 C 2.755944 1.392055 8.106614 2.427897 0.000000 21 C 3.400289 4.187324 6.864853 4.128059 4.807201 22 C 6.649511 7.246369 1.368321 8.004900 8.520174 23 C 2.362461 2.386186 8.616307 1.386713 1.385411 24 C 7.908617 7.745534 1.475053 9.256211 9.116750 25 C 4.532543 4.156466 7.381285 5.129670 4.788954 26 C 9.123751 9.106424 2.508174 10.485425 10.473453 27 C 8.096025 7.515082 2.483990 9.392792 8.887793 28 C 10.319315 10.100455 3.778964 11.672530 11.479008 29 C 9.419316 8.686440 3.763418 10.697805 10.046582 30 C 10.451201 9.912556 4.266726 11.768525 11.285615 31 C 11.805132 11.138226 5.704768 13.107073 12.500015 32 H 2.765450 3.843346 4.315226 3.984442 4.807859 33 H 4.122917 4.471170 3.654308 5.449174 5.722865 34 H 2.942331 4.211022 4.673908 4.230573 5.211021 35 H 4.556172 3.776754 4.068852 5.573206 4.937109 36 H 3.387604 2.956001 5.334733 4.162765 3.802221 37 H 4.577961 4.587846 4.291171 5.535417 5.539267 38 H 3.963751 2.855141 4.915690 5.014316 4.169084 39 H 3.354686 1.083650 6.547191 3.873072 2.148703 40 H 2.153642 3.872079 8.654276 1.082662 3.413147 41 H 3.838971 2.167445 8.869988 3.400266 1.083194 42 H 3.333123 4.694778 7.089078 3.995713 5.206091 43 H 7.564727 8.281333 2.213397 8.911498 9.543470 44 H 5.406875 4.676022 8.122753 5.876329 5.191873 45 H 9.247607 9.498333 2.735500 10.612416 10.840045 46 H 7.326557 6.549356 2.672384 8.578565 7.911238 47 H 11.255773 11.134142 4.655524 12.617839 12.511320 48 H 9.758309 8.770115 4.633547 10.981265 10.095546 21 22 23 24 25 21 C 0.000000 22 C 6.833162 0.000000 23 C 4.757444 8.824171 0.000000 24 C 7.927854 2.536964 9.767618 0.000000 25 C 2.091005 7.699699 5.218985 8.157895 0.000000 26 C 9.012342 3.023582 11.071413 1.401236 9.323934 27 C 8.091265 3.766459 9.712857 1.400757 7.972807 28 C 10.087372 4.405309 12.173987 2.421843 10.196556 29 C 9.271150 4.947946 10.947646 2.421762 8.973008 30 C 10.203527 5.203662 12.117466 2.791817 10.036407 31 C 11.465258 6.617544 13.394556 4.229875 11.154528 32 H 4.770399 4.231079 4.835990 5.697105 5.925032 33 H 3.246453 3.814683 6.102482 4.684873 3.888326 34 H 2.643254 4.438590 5.189350 5.964074 4.134463 35 H 6.320727 4.867869 5.699461 4.860007 6.509976 36 H 5.985859 5.798784 4.305971 6.373705 6.460862 37 H 6.875743 4.679303 5.931984 5.331559 7.535600 38 H 3.771421 5.620949 5.059965 5.619230 3.252223 39 H 4.683155 7.216730 3.372613 7.354135 4.242485 40 H 4.579197 8.521082 2.162894 9.984512 5.827212 41 H 5.644813 9.388122 2.141289 9.781834 5.304583 42 H 1.081180 6.856167 4.882353 8.266378 3.151920 43 H 7.552445 1.079888 9.794424 2.941802 8.485315 44 H 3.135258 8.549837 5.752528 8.770801 1.080467 45 H 9.158575 2.728237 11.316550 2.161788 9.692197 46 H 7.444947 4.029835 8.801542 2.146367 7.210105 47 H 10.962591 5.069665 13.168890 3.406335 11.134026 48 H 9.599378 5.890125 11.099448 3.406529 9.075811 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151117 8.075781 7.530094 8.391203 33 H 5.786698 4.960633 6.884718 6.204515 7.063374 34 H 6.995799 6.429907 8.227346 7.750825 8.559055 35 H 6.180078 4.658342 7.120027 5.841428 6.973974 36 H 7.649626 6.346215 8.706516 7.581288 8.675810 37 H 6.462058 5.534742 7.555415 6.775305 7.690963 38 H 6.958635 5.260767 7.820187 6.349953 7.554598 39 H 8.744979 6.944589 9.631080 8.024010 9.310159 40 H 11.155491 10.227868 12.390979 11.559711 12.575284 41 H 11.163011 9.422686 12.094974 10.502534 11.794167 42 H 9.281066 8.591463 10.435882 9.826167 10.682559 43 H 2.917287 4.303894 4.247986 5.302272 5.277667 44 H 9.943478 8.441684 10.715199 9.332762 10.435028 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083584 3.874811 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388666 3.331490 0.000000 34 H 9.937538 2.564121 1.782712 0.000000 35 H 8.222568 3.061683 4.264261 4.697650 0.000000 36 H 9.960142 2.503631 4.746085 4.523810 1.777639 37 H 9.003573 2.488677 4.907938 4.832002 1.774801 38 H 8.734631 4.038609 2.564733 3.506023 3.447965 39 H 10.467115 4.296937 4.513390 4.671072 3.444037 40 H 13.940322 4.520137 6.127556 4.696903 6.459991 41 H 12.944527 5.781678 6.577703 6.218658 5.487916 42 H 11.991078 4.678814 3.637613 2.535337 6.706596 43 H 6.619895 5.167465 4.629960 5.200445 5.930450 44 H 11.464899 6.865115 4.777786 5.186223 7.124161 45 H 4.587564 6.826789 5.993642 7.001251 6.635633 46 H 4.601497 5.589857 4.455231 5.929013 3.817746 47 H 2.673790 8.951758 7.780646 9.068275 8.134828 48 H 2.673132 8.066155 6.689117 8.290260 6.069986 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960495 4.799586 0.000000 39 H 3.088034 4.628123 2.393979 0.000000 40 H 4.983761 6.205701 5.989702 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502538 4.297242 42 H 6.207378 6.992196 4.582399 5.347807 4.209597 43 H 6.843342 5.656721 6.599131 8.271686 9.361405 44 H 7.147116 8.296640 3.769571 4.604004 6.602426 45 H 7.949956 6.661660 7.480031 9.249022 11.194639 46 H 5.529142 4.944753 4.338131 5.922144 9.465292 47 H 9.687175 8.461109 8.855011 10.690909 13.299179 48 H 7.836248 7.198969 6.441404 8.002404 11.899758 41 42 43 44 45 41 H 0.000000 42 H 6.129744 0.000000 43 H 10.430334 7.506874 0.000000 44 H 5.508114 4.168238 9.338749 0.000000 45 H 11.601075 9.305394 2.268926 10.391039 0.000000 46 H 8.400483 8.012561 4.772799 7.647486 4.294946 47 H 13.148253 11.264312 4.704705 11.663103 2.461868 48 H 10.447032 10.245093 6.322048 9.320894 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873071024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000610 -0.000003101 -0.000001965 2 9 0.000000378 -0.000002421 -0.000000339 3 9 -0.000000230 0.000001257 0.000000228 4 8 -0.000000240 0.000001476 0.000000653 5 7 0.000000114 -0.000000949 0.000002958 6 7 0.000000131 -0.000000175 -0.000001462 7 7 -0.000000373 0.000000087 0.000003947 8 7 -0.000000272 -0.000001181 0.000005090 9 7 -0.000000464 0.000002726 -0.000000555 10 6 -0.000000071 -0.000000006 0.000000210 11 6 0.000000149 -0.000000439 -0.000001652 12 6 0.000000036 -0.000001349 0.000001409 13 6 -0.000000113 0.000000329 0.000000092 14 6 0.000000006 0.000001003 -0.000002809 15 6 0.000000322 -0.000001117 -0.000001585 16 6 0.000000172 -0.000000890 -0.000000081 17 6 -0.000000276 0.000001931 0.000000554 18 6 0.000000153 -0.000001118 -0.000001533 19 6 0.000000142 -0.000000613 0.000000000 20 6 -0.000000390 0.000002250 0.000000461 21 6 0.000000198 -0.000002205 0.000003679 22 6 0.000000590 -0.000002837 -0.000001763 23 6 -0.000000173 0.000000995 0.000000165 24 6 0.000000190 -0.000000325 -0.000001332 25 6 -0.000000184 0.000000128 0.000005070 26 6 0.000000304 -0.000001081 -0.000001700 27 6 -0.000000153 0.000001307 -0.000000884 28 6 0.000000086 -0.000000438 -0.000001348 29 6 -0.000000417 0.000002131 -0.000000659 30 6 -0.000000270 0.000001236 -0.000000904 31 6 0.000000008 0.000002207 -0.000000879 32 1 0.000000369 -0.000001434 -0.000001996 33 1 0.000000109 -0.000001442 0.000001536 34 1 0.000000382 -0.000002587 0.000000957 35 1 -0.000000167 0.000002023 -0.000002403 36 1 -0.000000055 0.000001479 -0.000002792 37 1 0.000000152 0.000000673 -0.000004049 38 1 -0.000000365 0.000001508 0.000001827 39 1 -0.000000501 0.000002901 0.000000668 40 1 0.000000252 -0.000001613 -0.000000262 41 1 -0.000000588 0.000003474 0.000000693 42 1 0.000000276 -0.000003102 0.000003268 43 1 0.000000698 -0.000003748 -0.000001889 44 1 -0.000000566 0.000001057 0.000006044 45 1 0.000000510 -0.000002395 -0.000002134 46 1 -0.000000259 0.000001981 -0.000000547 47 1 0.000000292 -0.000001003 -0.000001770 48 1 -0.000000501 0.000003410 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006044 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000039 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.32D-11 DEPred=-2.19D-11 R= 6.03D-01 Trust test= 6.03D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.19499200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -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 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.466592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554409 2.612624 2 9 0 -3.554101 -0.918728 1.742616 3 9 0 -6.940550 -0.985295 -1.485627 4 8 0 -0.784116 0.303287 -1.225342 5 7 0 -2.199457 2.004274 0.782215 6 7 0 1.568146 -1.038738 0.239122 7 7 0 -1.991282 2.741553 -0.328119 8 7 0 -3.824328 3.467310 0.764393 9 7 0 8.693688 0.786829 -1.728480 10 6 0 -1.506139 -0.181093 -0.119029 11 6 0 -0.868133 -1.540065 0.288640 12 6 0 -1.384153 0.833186 1.043633 13 6 0 -2.976526 -0.398008 -0.489639 14 6 0 -0.782427 -2.491891 -0.907131 15 6 0 0.497500 -1.352354 0.898684 16 6 0 -3.934370 -0.761361 0.455060 17 6 0 -3.421661 -0.240934 -1.802848 18 6 0 2.667396 -0.934173 1.067762 19 6 0 -5.270293 -0.964680 0.156706 20 6 0 -4.753948 -0.436128 -2.156021 21 6 0 -3.301344 2.439549 1.411847 22 6 0 2.413733 -1.176033 2.390435 23 6 0 -5.653384 -0.794690 -1.165156 24 6 0 3.971994 -0.574261 0.481016 25 6 0 -2.989382 3.607824 -0.294059 26 6 0 5.156450 -0.667386 1.223885 27 6 0 4.031423 -0.129700 -0.845993 28 6 0 6.373277 -0.316177 0.661443 29 6 0 5.243932 0.222507 -1.419580 30 6 0 6.418293 0.131058 -0.664578 31 6 0 7.678709 0.494314 -1.253992 32 1 0 -1.521198 -1.971801 1.054361 33 1 0 -0.339195 1.142133 1.125784 34 1 0 -1.713608 0.407263 1.991241 35 1 0 -0.121857 -2.073045 -1.666943 36 1 0 -1.771679 -2.650014 -1.342606 37 1 0 -0.383982 -3.456967 -0.587143 38 1 0 -1.023639 1.239200 -1.344028 39 1 0 -2.696371 0.033088 -2.559923 40 1 0 -5.980224 -1.242321 0.925517 41 1 0 -5.096643 -0.315191 -3.176434 42 1 0 -3.668911 1.986859 2.322296 43 1 0 3.092685 -1.145362 3.229626 44 1 0 -3.111373 4.364553 -1.055564 45 1 0 5.134160 -1.028284 2.246395 46 1 0 3.113965 -0.062280 -1.418604 47 1 0 7.288021 -0.391393 1.238403 48 1 0 5.287266 0.568791 -2.446087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737542 4.679105 0.000000 4 O 4.533279 4.239683 6.295226 0.000000 5 N 4.974417 3.361751 6.046371 2.987780 0.000000 6 N 2.561300 5.339692 8.681908 3.078770 4.873367 7 N 5.886137 4.486424 6.302736 2.864856 1.348984 8 N 7.043153 4.501919 5.882102 4.817985 2.186549 9 N 9.345889 12.843900 15.736226 9.503459 11.244837 10 C 3.802859 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350594 2.386870 3.818164 12 C 3.569218 2.875144 6.370054 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827085 14 C 3.953726 4.144657 6.366080 2.813233 5.007730 15 C 1.744948 4.161216 7.819479 2.982478 4.307446 16 C 5.222680 1.351728 3.585183 3.725765 3.281111 17 C 6.218365 3.612100 3.610718 2.754330 3.635560 18 C 2.535282 6.258010 9.941582 4.324648 5.692299 19 C 6.533474 2.337207 2.342529 4.862466 4.316941 20 C 7.371676 4.107542 2.352072 4.143966 4.595021 21 C 5.818023 3.383980 5.776569 4.225497 1.341662 22 C 1.715563 6.008404 10.127332 5.048611 5.829430 23 C 7.477912 3.588525 1.340086 4.991888 4.853459 24 C 3.981455 7.638874 11.095956 5.128580 6.695249 25 C 7.008538 4.995661 6.174812 4.080496 2.086557 26 C 4.699586 8.729602 12.400804 6.498557 7.838507 27 C 4.972449 8.053796 11.023854 4.849825 6.784450 28 C 6.074762 10.004241 13.502430 7.427784 8.882051 29 C 6.290033 9.418454 12.244376 6.031718 7.964083 30 C 6.756559 10.312385 13.430527 7.226259 8.936876 31 C 8.190391 11.711207 14.695769 8.465030 10.198249 32 H 2.790079 2.390680 6.065815 3.303992 4.042681 33 H 3.267998 3.868237 7.411027 2.535629 2.078918 34 H 3.213947 2.281990 6.430300 3.349802 2.061125 35 H 4.399200 4.973715 6.907290 2.506103 5.190311 36 H 4.819697 3.961436 5.432216 3.116250 5.134223 37 H 3.893077 4.681890 7.064349 3.834960 5.915762 38 H 5.159820 4.537320 6.322837 0.973340 2.547311 39 H 6.417863 4.489265 4.494917 2.347515 3.911826 40 H 6.950548 2.580395 2.608046 5.832207 4.985491 41 H 8.324261 5.190448 2.589954 4.773590 5.426280 42 H 5.674322 2.965071 5.834176 4.872596 2.128720 43 H 2.451874 6.814860 11.087156 6.080700 6.626974 44 H 7.964946 5.994904 6.593059 4.683890 3.127289 45 H 4.425599 8.703544 12.638372 6.989423 8.069830 46 H 4.903148 7.428992 10.097016 3.919953 6.111195 47 H 6.776312 10.866643 14.499149 8.468296 9.795895 48 H 7.116028 9.895843 12.363541 6.198580 8.278500 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046925 2.253966 0.000000 9 N 7.614296 10.952194 13.042244 0.000000 10 C 3.211706 2.970007 4.411947 10.371291 0.000000 11 C 2.487818 4.469240 5.834315 10.045478 1.555651 12 C 3.587117 2.427380 3.601533 10.452255 1.547717 13 C 4.647115 3.294486 4.151150 11.795443 1.531810 14 C 2.991779 5.402362 6.896320 10.060884 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513732 4.081588 4.241397 12.908624 2.561756 17 C 5.450166 3.621608 4.528128 12.159092 2.551089 18 C 1.380554 6.096124 7.849049 6.862727 4.403862 19 C 6.839336 4.972236 4.701344 14.199101 3.854723 20 C 6.787394 4.590338 4.962846 13.509897 3.842218 21 C 6.098008 2.198852 1.322498 12.508954 3.526203 22 C 2.315602 6.491701 7.944687 7.762482 4.759487 23 C 7.360845 5.159131 5.023271 14.444965 4.320940 24 C 2.460231 6.870952 8.786195 5.387842 5.524905 25 C 6.530381 1.322039 1.355434 12.104119 4.072657 26 C 3.739463 8.069674 9.897535 4.831486 6.813955 27 C 2.841049 6.692179 8.788893 4.832756 5.585312 28 C 4.877472 8.960736 10.877339 3.508941 7.919127 29 C 4.225332 7.738552 9.875820 3.509230 6.886057 30 C 5.070407 8.811858 10.866638 2.596025 7.949320 31 C 6.474459 9.970760 12.051242 1.157967 9.279318 32 H 3.328553 4.934362 5.913748 10.940665 2.140959 33 H 3.029904 2.720546 4.205140 9.479770 2.159223 34 H 3.991335 3.302339 3.914611 11.058581 2.200556 35 H 2.749360 5.335500 7.093322 9.268036 2.809227 36 H 4.031439 5.490574 6.787817 11.022010 2.768252 37 H 3.215796 6.408756 7.849092 10.085462 3.494241 38 H 3.796408 2.055594 4.153766 9.735445 1.936663 39 H 5.212443 3.579648 4.910931 11.445211 2.724057 40 H 7.582247 5.775337 5.182131 15.049414 4.715371 41 H 7.523892 5.205752 5.608585 13.909862 4.717778 42 H 6.396923 3.226252 2.154750 13.064560 3.916333 43 H 3.358377 7.322047 8.671746 7.725763 5.769964 44 H 7.264273 2.101882 2.150719 12.353639 4.910883 45 H 4.092152 8.462370 10.132186 5.636001 7.099756 46 H 2.468012 5.925723 8.084763 5.652461 4.800872 47 H 5.842482 9.918408 11.772790 3.488052 8.900792 48 H 4.860694 7.885680 10.086116 3.488010 7.219964 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061489 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845132 4.493055 17 C 3.547192 3.661644 1.395470 3.582551 4.888083 18 C 3.670709 4.420315 5.879356 4.269422 2.216284 19 C 4.441563 4.372762 2.449539 4.858504 5.828229 20 C 4.721715 4.817101 2.436700 4.643152 6.143972 21 C 4.797858 2.528163 3.431164 6.003474 5.391946 22 C 3.914168 4.502752 6.160767 4.777118 2.434823 23 C 5.056454 5.074945 2.789130 5.164619 6.511819 24 C 4.939293 5.566484 7.018202 5.311193 3.584966 25 C 5.598214 3.473442 4.010624 6.515598 6.179348 26 C 6.158884 6.712949 8.315890 6.568128 4.720249 27 C 5.223234 5.816038 7.022131 5.362540 4.126426 28 C 7.353564 7.851421 9.420748 7.641875 5.971156 29 C 6.586502 7.097313 8.296129 6.629296 5.512091 30 C 7.536132 8.018050 9.411331 7.667403 6.300801 31 C 8.920029 9.355714 10.719819 8.979340 7.721008 32 H 1.095088 2.808353 2.641730 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187521 2.640852 34 H 2.721354 1.089914 2.897963 4.203897 3.029675 35 H 2.159930 4.169748 3.512967 1.090458 2.735953 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448621 2.687788 3.764320 3.749636 39 H 3.732502 3.917613 2.133169 3.573572 4.907364 40 H 5.160207 5.044359 3.426037 5.651293 6.478714 41 H 5.602441 5.736752 3.423540 5.338560 6.998337 42 H 4.941590 2.861129 3.751528 6.230585 5.525938 43 H 4.949067 5.360530 7.157289 5.826009 3.494441 44 H 6.457826 4.456509 4.797962 7.242709 7.037476 45 H 6.334212 6.884773 8.582911 6.862424 4.839418 46 H 4.577733 5.205530 6.170071 4.620226 3.725588 47 H 8.291221 8.760373 10.408992 8.610897 6.866588 48 H 7.057970 7.533650 8.547084 6.969744 6.149809 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767393 0.000000 19 C 1.383852 2.789462 7.989860 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400292 4.187331 6.864857 4.128065 4.807209 22 C 6.649514 7.246369 1.368321 8.004903 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908619 7.745533 1.475053 9.256212 9.116748 25 C 4.532544 4.156470 7.381289 5.129672 4.788960 26 C 9.123756 9.106424 2.508174 10.485429 10.473453 27 C 8.096022 7.515079 2.483990 9.392790 8.887789 28 C 10.319319 10.100456 3.778963 11.672533 11.479007 29 C 9.419314 8.686436 3.763418 10.697804 10.046578 30 C 10.451202 9.912555 4.266726 11.768525 11.285613 31 C 11.805133 11.138225 5.704768 13.107074 12.500013 32 H 2.765452 3.843346 4.315226 3.984443 4.807859 33 H 4.122917 4.471170 3.654313 5.449175 5.722866 34 H 2.942332 4.211024 4.673913 4.230574 5.211022 35 H 4.556168 3.776746 4.068854 5.573200 4.937101 36 H 3.387601 2.955999 5.334733 4.162761 3.802218 37 H 4.577962 4.587843 4.291166 5.535417 5.539264 38 H 3.963750 2.855140 4.915692 5.014316 4.169084 39 H 3.354685 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400266 1.083194 42 H 3.333129 4.694786 7.089081 3.995721 5.206102 43 H 7.564731 8.281334 2.213396 8.911502 9.543471 44 H 5.406875 4.676027 8.122757 5.876330 5.191878 45 H 9.247613 9.498335 2.735499 10.612421 10.840045 46 H 7.326551 6.549350 2.672384 8.578561 7.911233 47 H 11.255779 11.134144 4.655524 12.617844 12.511320 48 H 9.758305 8.770110 4.633547 10.981262 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833168 0.000000 23 C 4.757451 8.824173 0.000000 24 C 7.927858 2.536964 9.767618 0.000000 25 C 2.091005 7.699705 5.218989 8.157899 0.000000 26 C 9.012361 3.023583 11.071415 1.401236 9.323955 27 C 8.091251 3.766457 9.712855 1.400757 7.972792 28 C 10.087389 4.405309 12.173988 2.421842 10.196575 29 C 9.271137 4.947944 10.947644 2.421762 8.972994 30 C 10.203530 5.203661 12.117465 2.791817 10.036410 31 C 11.465261 6.617543 13.394556 4.229875 11.154531 32 H 4.770401 4.231078 4.835990 5.697104 5.925032 33 H 3.246452 3.814689 6.102483 4.684878 3.888326 34 H 2.643254 4.438596 5.189351 5.964079 4.134463 35 H 6.320728 4.867870 5.699454 4.860009 6.509975 36 H 5.985862 5.798783 4.305966 6.373705 6.460865 37 H 6.875745 4.679299 5.931982 5.331555 7.535601 38 H 3.771423 5.620951 5.059965 5.619232 3.252223 39 H 4.683162 7.216729 3.372613 7.354132 4.242491 40 H 4.579202 8.521086 2.162894 9.984514 5.827213 41 H 5.644823 9.388122 2.141289 9.781832 5.304591 42 H 1.081180 6.856172 4.882363 8.266382 3.151920 43 H 7.552450 1.079888 9.794426 2.941801 8.485320 44 H 3.135258 8.549842 5.752532 8.770806 1.080467 45 H 9.158605 2.728241 11.316551 2.161788 9.692230 46 H 7.444918 4.029832 8.801538 2.146367 7.210070 47 H 10.962617 5.069667 13.168892 3.406335 11.134055 48 H 9.599355 5.890123 11.099445 3.406529 9.075783 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805969 6.151120 8.075779 7.530097 8.391203 33 H 5.786717 4.960621 6.884733 6.204506 7.063378 34 H 6.995813 6.429899 8.227359 7.750819 8.559058 35 H 6.180071 4.658356 7.120022 5.841441 6.973978 36 H 7.649618 6.346227 8.706509 7.581299 8.675813 37 H 6.462040 5.534754 7.555400 6.775315 7.690960 38 H 6.958645 5.260758 7.820196 6.349946 7.554600 39 H 8.744979 6.944585 9.631079 8.024005 9.310157 40 H 11.155496 10.227866 12.390983 11.559709 12.575286 41 H 11.163009 9.422683 12.094972 10.502530 11.794165 42 H 9.281084 8.591450 10.435897 9.826156 10.682561 43 H 2.917290 4.303890 4.247987 5.302268 5.277664 44 H 9.943499 8.441668 10.715219 9.332747 10.435031 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388670 3.331489 0.000000 34 H 9.937542 2.564120 1.782712 0.000000 35 H 8.222572 3.061683 4.264262 4.697650 0.000000 36 H 9.960145 2.503630 4.746086 4.523809 1.777639 37 H 9.003571 2.488678 4.907937 4.832002 1.774801 38 H 8.734633 4.038609 2.564734 3.506023 3.447964 39 H 10.467113 4.296936 4.513391 4.671073 3.444029 40 H 13.940324 4.520139 6.127556 4.696904 6.459986 41 H 12.944524 5.781677 6.577704 6.218660 5.487906 42 H 11.991080 4.678816 3.637611 2.535336 6.706597 43 H 6.619893 5.167465 4.629965 5.200451 5.930451 44 H 11.464902 6.865116 4.777786 5.186223 7.124160 45 H 4.587564 6.826782 5.993670 7.001273 6.635619 46 H 4.601497 5.589863 4.455203 5.928995 3.817773 47 H 2.673790 8.951754 7.780669 9.068293 8.134819 48 H 2.673132 8.066159 6.689099 8.290248 6.070005 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799586 0.000000 39 H 3.088033 4.628119 2.393980 0.000000 40 H 4.983757 6.205701 5.989702 4.955669 0.000000 41 H 4.457545 6.227709 4.728976 2.502537 4.297242 42 H 6.207382 6.992199 4.582400 5.347814 4.209604 43 H 6.843341 5.656717 6.599134 8.271685 9.361410 44 H 7.147119 8.296641 3.769572 4.604010 6.602426 45 H 7.949940 6.661631 7.480047 9.249022 11.194644 46 H 5.529165 4.944781 4.338108 5.922137 9.465288 47 H 9.687164 8.461087 8.855026 10.690910 13.299185 48 H 7.836266 7.198989 6.441389 8.002399 11.899755 41 42 43 44 45 41 H 0.000000 42 H 6.129755 0.000000 43 H 10.430334 7.506879 0.000000 44 H 5.508121 4.168238 9.338755 0.000000 45 H 11.601073 9.305423 2.268936 10.391074 0.000000 46 H 8.400478 8.012535 4.772793 7.647450 4.294946 47 H 13.148251 11.264336 4.704708 11.663134 2.461868 48 H 10.447028 10.245072 6.322042 9.320863 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893954 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869843995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000546 -0.000003245 -0.000002049 2 9 0.000000409 -0.000002436 -0.000000335 3 9 -0.000000159 0.000001279 0.000000259 4 8 -0.000000259 0.000001428 0.000000613 5 7 0.000000116 -0.000001177 0.000003064 6 7 0.000000281 -0.000000142 -0.000001424 7 7 -0.000000134 0.000000261 0.000003783 8 7 -0.000000101 -0.000001289 0.000005030 9 7 -0.000000350 0.000002755 -0.000000623 10 6 -0.000000009 -0.000000018 0.000000230 11 6 0.000000141 -0.000000376 -0.000001598 12 6 0.000000094 -0.000001444 0.000001403 13 6 -0.000000010 0.000000404 0.000000082 14 6 0.000000023 0.000000981 -0.000002819 15 6 0.000000169 -0.000001126 -0.000001457 16 6 -0.000000026 -0.000000899 0.000000024 17 6 -0.000000308 0.000001914 0.000000447 18 6 0.000000278 -0.000001148 -0.000001681 19 6 0.000000193 -0.000000612 -0.000000018 20 6 -0.000000472 0.000002238 0.000000525 21 6 -0.000000045 -0.000002028 0.000003689 22 6 0.000000597 -0.000002714 -0.000001792 23 6 -0.000000178 0.000000986 0.000000120 24 6 0.000000118 -0.000000306 -0.000001354 25 6 -0.000000487 0.000000130 0.000005196 26 6 0.000000228 -0.000001104 -0.000001717 27 6 -0.000000165 0.000001281 -0.000000786 28 6 0.000000120 -0.000000349 -0.000001416 29 6 -0.000000273 0.000002075 -0.000000583 30 6 -0.000000061 0.000001319 -0.000001097 31 6 -0.000000435 0.000002087 -0.000000642 32 1 0.000000352 -0.000001415 -0.000002011 33 1 0.000000139 -0.000001440 0.000001542 34 1 0.000000361 -0.000002558 0.000000934 35 1 -0.000000158 0.000002021 -0.000002401 36 1 -0.000000046 0.000001490 -0.000002784 37 1 0.000000142 0.000000682 -0.000004047 38 1 -0.000000378 0.000001553 0.000001828 39 1 -0.000000468 0.000002922 0.000000673 40 1 0.000000261 -0.000001607 -0.000000277 41 1 -0.000000582 0.000003485 0.000000694 42 1 0.000000297 -0.000003112 0.000003237 43 1 0.000000708 -0.000003735 -0.000001865 44 1 -0.000000515 0.000001018 0.000006057 45 1 0.000000516 -0.000002349 -0.000002117 46 1 -0.000000237 0.000001928 -0.000000566 47 1 0.000000280 -0.000000963 -0.000001745 48 1 -0.000000512 0.000003356 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000043 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= -2.73D-12 DEPred=-5.47D-12 R= 4.99D-01 Trust test= 4.99D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.49579715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 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0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12636 0.00000 0.00000 -0.00001 -0.00001 -3.12636 D87 3.13877 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00709 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95569 -0.00000 0.00000 -0.00006 -0.00006 -2.95575 D90 0.18601 -0.00000 0.00000 -0.00006 -0.00006 0.18595 D91 0.19436 -0.00000 0.00000 -0.00007 -0.00007 0.19429 D92 -2.94712 -0.00000 0.00000 -0.00007 -0.00007 -2.94719 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 0.00000 -0.00001 -0.00001 0.02161 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12402 0.00000 0.00000 0.00001 0.00001 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.605406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755234 -1.554428 2.612616 2 9 0 -3.554099 -0.918737 1.742613 3 9 0 -6.940551 -0.985270 -1.485628 4 8 0 -0.784115 0.303295 -1.225338 5 7 0 -2.199453 2.004269 0.782231 6 7 0 1.568146 -1.038741 0.239118 7 7 0 -1.991274 2.741559 -0.328096 8 7 0 -3.824340 3.467288 0.764401 9 7 0 8.693687 0.786829 -1.728484 10 6 0 -1.506137 -0.181092 -0.119027 11 6 0 -0.868133 -1.540067 0.288632 12 6 0 -1.384149 0.833180 1.043642 13 6 0 -2.976525 -0.398002 -0.489638 14 6 0 -0.782427 -2.491885 -0.907145 15 6 0 0.497500 -1.352362 0.898678 16 6 0 -3.934369 -0.761359 0.455059 17 6 0 -3.421661 -0.240916 -1.802846 18 6 0 2.667396 -0.934179 1.067759 19 6 0 -5.270292 -0.964673 0.156704 20 6 0 -4.753948 -0.436104 -2.156019 21 6 0 -3.301353 2.439527 1.411853 22 6 0 2.413733 -1.176048 2.390430 23 6 0 -5.653384 -0.794672 -1.165156 24 6 0 3.971994 -0.574264 0.481014 25 6 0 -2.989383 3.607819 -0.294040 26 6 0 5.156441 -0.667318 1.223906 27 6 0 4.031432 -0.129772 -0.846018 28 6 0 6.373268 -0.316109 0.661463 29 6 0 5.243941 0.222435 -1.419606 30 6 0 6.418293 0.131056 -0.664581 31 6 0 7.678708 0.494314 -1.253995 32 1 0 -1.521198 -1.971808 1.054350 33 1 0 -0.339191 1.142126 1.125792 34 1 0 -1.713603 0.407252 1.991248 35 1 0 -0.121854 -2.073035 -1.666953 36 1 0 -1.771678 -2.650002 -1.342623 37 1 0 -0.383984 -3.456964 -0.587163 38 1 0 -1.023635 1.239210 -1.344016 39 1 0 -2.696370 0.033111 -2.559919 40 1 0 -5.980224 -1.242318 0.925513 41 1 0 -5.096644 -0.315157 -3.176431 42 1 0 -3.668926 1.986827 2.322294 43 1 0 3.092684 -1.145385 3.229622 44 1 0 -3.111373 4.364553 -1.055540 45 1 0 5.134146 -1.028157 2.246436 46 1 0 3.113982 -0.062406 -1.418646 47 1 0 7.288005 -0.391269 1.238443 48 1 0 5.287281 0.568664 -2.446131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441999 0.000000 3 F 8.737543 4.679105 0.000000 4 O 4.533279 4.239683 6.295225 0.000000 5 N 4.974416 3.361750 6.046366 2.987780 0.000000 6 N 2.561299 5.339691 8.681909 3.078770 4.873365 7 N 5.886136 4.486427 6.302736 2.864857 1.348984 8 N 7.043155 4.501905 5.882064 4.817975 2.186550 9 N 9.345891 12.843899 15.736223 9.503456 11.244837 10 C 3.802858 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569217 2.875145 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953726 4.144657 6.366084 2.813232 5.007729 15 C 1.744948 4.161215 7.819481 2.982478 4.307445 16 C 5.222680 1.351728 3.585183 3.725765 3.281109 17 C 6.218366 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258009 9.941582 4.324646 5.692296 19 C 6.533474 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595016 21 C 5.818025 3.383966 5.776539 4.225489 1.341662 22 C 1.715563 6.008402 10.127332 5.048610 5.829426 23 C 7.477913 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638872 11.095956 5.128578 6.695246 25 C 7.008538 4.995655 6.174794 4.080491 2.086557 26 C 4.699586 8.729592 12.400802 6.498545 7.838472 27 C 4.972451 8.053804 11.023855 4.849837 6.784486 28 C 6.074762 10.004232 13.502427 7.427772 8.882020 29 C 6.290035 9.418461 12.244376 6.031727 7.964115 30 C 6.756561 10.312384 13.430526 7.226257 8.936875 31 C 8.190392 11.711206 14.695767 8.465027 10.198248 32 H 2.790080 2.390679 6.065816 3.303992 4.042681 33 H 3.267999 3.868238 7.411025 2.535627 2.078918 34 H 3.213945 2.281993 6.430301 3.349803 2.061126 35 H 4.399199 4.973716 6.907297 2.506103 5.190311 36 H 4.819698 3.961438 5.432222 3.116247 5.134222 37 H 3.893077 4.681889 7.064353 3.834960 5.915762 38 H 5.159819 4.537319 6.322837 0.973340 2.547311 39 H 6.417864 4.489265 4.494917 2.347515 3.911823 40 H 6.950549 2.580396 2.608045 5.832207 4.985488 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674325 2.965050 5.834138 4.872588 2.128720 43 H 2.451873 6.814857 11.087155 6.080699 6.626972 44 H 7.964945 5.994900 6.593041 4.683885 3.127289 45 H 4.425598 8.703528 12.638372 6.989405 8.069769 46 H 4.903152 7.429008 10.097019 3.919982 6.111268 47 H 6.776311 10.866629 14.499145 8.468279 9.795846 48 H 7.116031 9.895855 12.363542 6.198597 8.278555 6 7 8 9 10 6 N 0.000000 7 N 5.223205 0.000000 8 N 7.046924 2.253966 0.000000 9 N 7.614295 10.952189 13.042252 0.000000 10 C 3.211705 2.970009 4.411937 10.371289 0.000000 11 C 2.487817 4.469242 5.834306 10.045477 1.555651 12 C 3.587115 2.427380 3.601532 10.452254 1.547717 13 C 4.647114 3.294489 4.151129 11.795440 1.531810 14 C 2.991779 5.402364 6.896306 10.060879 2.546498 15 C 1.296017 4.945619 6.474979 8.868799 2.534198 16 C 5.513732 4.081591 4.241375 12.908623 2.561756 17 C 5.450167 3.621609 4.528100 12.159089 2.551089 18 C 1.380554 6.096119 7.849050 6.862727 4.403860 19 C 6.839336 4.972237 4.701314 14.199099 3.854723 20 C 6.787395 4.590339 4.962811 13.509894 3.842218 21 C 6.098007 2.198853 1.322498 12.508961 3.526193 22 C 2.315602 6.491695 7.944689 7.762484 4.759485 23 C 7.360846 5.159132 5.023235 14.444962 4.320940 24 C 2.460230 6.870946 8.786198 5.387842 5.524903 25 C 6.530379 1.322040 1.355434 12.104121 4.072652 26 C 3.739468 8.069633 9.897502 4.831486 6.813944 27 C 2.841042 6.692217 8.788938 4.832756 5.585322 28 C 4.877475 8.960698 10.877311 3.508941 7.919117 29 C 4.225328 7.738585 9.875863 3.509230 6.886065 30 C 5.070406 8.811853 10.866645 2.596025 7.949318 31 C 6.474458 9.970755 12.051250 1.157967 9.279316 32 H 3.328553 4.934364 5.913738 10.940664 2.140959 33 H 3.029902 2.720542 4.205145 9.479768 2.159223 34 H 3.991332 3.302339 3.914612 11.058578 2.200557 35 H 2.749358 5.335502 7.093311 9.268029 2.809228 36 H 4.031438 5.490575 6.787799 11.022004 2.768251 37 H 3.215798 6.408758 7.849079 10.085460 3.494241 38 H 3.796407 2.055596 4.153758 9.735441 1.936663 39 H 5.212444 3.579649 4.910906 11.445207 2.724058 40 H 7.582248 5.775339 5.182102 15.049412 4.715371 41 H 7.523894 5.205752 5.608548 13.909858 4.717778 42 H 6.396922 3.226252 2.154750 13.064570 3.916322 43 H 3.358377 7.322042 8.671752 7.725769 5.769962 44 H 7.264271 2.101882 2.150719 12.353639 4.910878 45 H 4.092162 8.462303 10.132123 5.636000 7.099739 46 H 2.467999 5.925804 8.084846 5.652461 4.800895 47 H 5.842487 9.918350 11.772739 3.488053 8.900777 48 H 4.860687 7.885741 10.086187 3.488010 7.219978 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061491 0.000000 15 C 1.507429 2.887596 3.860968 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845134 4.493055 17 C 3.547193 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420312 5.879356 4.269423 2.216284 19 C 4.441564 4.372761 2.449539 4.858507 5.828229 20 C 4.721717 4.817100 2.436700 4.643157 6.143973 21 C 4.797850 2.528162 3.431145 6.003463 5.391944 22 C 3.914168 4.502748 6.160765 4.777119 2.434822 23 C 5.056456 5.074944 2.789130 5.164623 6.511820 24 C 4.939293 5.566481 7.018201 5.311192 3.584966 25 C 5.598209 3.473441 4.010613 6.515592 6.179346 26 C 6.158889 6.712921 8.315882 6.568148 4.720253 27 C 5.223227 5.816064 7.022137 5.362513 4.126423 28 C 7.353567 7.851397 9.420741 7.641890 5.971158 29 C 6.586496 7.097335 8.296134 6.629272 5.512089 30 C 7.536131 8.018049 9.411329 7.667400 6.300801 31 C 8.920028 9.355712 10.719816 8.979337 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187520 2.640852 34 H 2.721355 1.089914 2.897965 4.203898 3.029674 35 H 2.159930 4.169748 3.512969 1.090458 2.735952 36 H 2.170102 4.239929 2.692721 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722883 38 H 3.227089 2.448620 2.687788 3.764319 3.749636 39 H 3.732504 3.917612 2.133168 3.573575 4.907365 40 H 5.160209 5.044359 3.426038 5.651297 6.478715 41 H 5.602444 5.736751 3.423540 5.338565 6.998339 42 H 4.941580 2.861129 3.751505 6.230571 5.525936 43 H 4.949067 5.360528 7.157288 5.826009 3.494441 44 H 6.457822 4.456508 4.797953 7.242703 7.037474 45 H 6.334224 6.884726 8.582900 6.862463 4.839426 46 H 4.577720 5.205585 6.170085 4.620173 3.725581 47 H 8.291228 8.760335 10.408981 8.610923 6.866593 48 H 7.057960 7.533688 8.547093 6.969705 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632388 6.767393 0.000000 19 C 1.383851 2.789462 7.989859 0.000000 20 C 2.755944 1.392056 8.106613 2.427897 0.000000 21 C 3.400271 4.187307 6.864857 4.128038 4.807182 22 C 6.649513 7.246368 1.368322 8.004902 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908618 7.745532 1.475054 9.256211 9.116748 25 C 4.532534 4.156455 7.381287 5.129658 4.788942 26 C 9.123749 9.106419 2.508175 10.485424 10.473450 27 C 8.096029 7.515082 2.483990 9.392794 8.887792 28 C 10.319313 10.100450 3.778964 11.672528 11.479004 29 C 9.419319 8.686439 3.763419 10.697807 10.046579 30 C 10.451201 9.912553 4.266727 11.768524 11.285611 31 C 11.805132 11.138222 5.704769 13.107072 12.500011 32 H 2.765452 3.843347 4.315226 3.984444 4.807861 33 H 4.122917 4.471168 3.654309 5.449174 5.722864 34 H 2.942334 4.211025 4.673908 4.230576 5.211024 35 H 4.556171 3.776752 4.068852 5.573205 4.937107 36 H 3.387604 2.956001 5.334733 4.162766 3.802222 37 H 4.577963 4.587846 4.291169 5.535419 5.539268 38 H 3.963751 2.855140 4.915688 5.014315 4.169084 39 H 3.354686 1.083650 6.547189 3.873072 2.148703 40 H 2.153642 3.872079 8.654278 1.082662 3.413147 41 H 3.838971 2.167445 8.869987 3.400267 1.083194 42 H 3.333101 4.694759 7.089084 3.995687 5.206069 43 H 7.564730 8.281333 2.213397 8.911501 9.543471 44 H 5.406867 4.676012 8.122754 5.876318 5.191860 45 H 9.247603 9.498329 2.735500 10.612414 10.840043 46 H 7.326565 6.549359 2.672384 8.578570 7.911238 47 H 11.255769 11.134136 4.655525 12.617836 12.511315 48 H 9.758314 8.770114 4.633547 10.981267 10.095544 21 22 23 24 25 21 C 0.000000 22 C 6.833169 0.000000 23 C 4.757423 8.824172 0.000000 24 C 7.927861 2.536965 9.767617 0.000000 25 C 2.091005 7.699703 5.218972 8.157898 0.000000 26 C 9.012330 3.023579 11.071411 1.401236 9.323916 27 C 8.091292 3.766462 9.712857 1.400757 7.972835 28 C 10.087364 4.405308 12.173985 2.421843 10.196540 29 C 9.271176 4.947949 10.947645 2.421762 8.973034 30 C 10.203536 5.203664 12.117464 2.791818 10.036411 31 C 11.465267 6.617546 13.394553 4.229876 11.154533 32 H 4.770392 4.231079 4.835992 5.697105 5.925028 33 H 3.246458 3.814686 6.102481 4.684874 3.888326 34 H 2.643255 4.438590 5.189353 5.964074 4.134463 35 H 6.320718 4.867868 5.699460 4.860006 6.509970 36 H 5.985846 5.798784 4.305971 6.373704 6.460855 37 H 6.875734 4.679302 5.931986 5.331557 7.535594 38 H 3.771416 5.620948 5.059964 5.619228 3.252219 39 H 4.683142 7.216729 3.372613 7.354131 4.242476 40 H 4.579177 8.521085 2.162894 9.984514 5.827201 41 H 5.644795 9.388122 2.141289 9.781832 5.304570 42 H 1.081180 6.856176 4.882328 8.266387 3.151920 43 H 7.552455 1.079888 9.794426 2.941804 8.485321 44 H 3.135258 8.549839 5.752516 8.770803 1.080467 45 H 9.158548 2.728232 11.316548 2.161789 9.692162 46 H 7.444993 4.029839 8.801544 2.146367 7.210156 47 H 10.962572 5.069663 13.168886 3.406335 11.133998 48 H 9.599417 5.890129 11.099447 3.406529 9.075854 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151114 8.075784 7.530091 8.391203 33 H 5.786682 4.960655 6.884704 6.204533 7.063376 34 H 6.995785 6.429921 8.227335 7.750838 8.559056 35 H 6.180089 4.658324 7.120035 5.841413 6.973972 36 H 7.649637 6.346200 8.706524 7.581275 8.675808 37 H 6.462074 5.534718 7.555427 6.775284 7.690959 38 H 6.958621 5.260780 7.820175 6.349964 7.554596 39 H 8.744974 6.944588 9.631073 8.024007 9.310154 40 H 11.155491 10.227871 12.390978 11.559713 12.575285 41 H 11.163007 9.422683 12.094970 10.502530 11.794162 42 H 9.281058 8.591490 10.435877 9.826194 10.682570 43 H 2.917283 4.303900 4.247984 5.302278 5.277670 44 H 9.943457 8.441713 10.715181 9.332789 10.435031 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800434 0.000000 33 H 8.388668 3.331491 0.000000 34 H 9.937539 2.564122 1.782712 0.000000 35 H 8.222565 3.061683 4.264260 4.697650 0.000000 36 H 9.960139 2.503631 4.746085 4.523811 1.777639 37 H 9.003570 2.488677 4.907938 4.832003 1.774801 38 H 8.734629 4.038609 2.564730 3.506023 3.447964 39 H 10.467110 4.296937 4.513388 4.671074 3.444034 40 H 13.940322 4.520140 6.127556 4.696907 6.459990 41 H 12.944521 5.781679 6.577702 6.218661 5.487914 42 H 11.991090 4.678804 3.637619 2.535338 6.706586 43 H 6.619899 5.167465 4.629964 5.200446 5.930449 44 H 11.464902 6.865112 4.777785 5.186223 7.124155 45 H 4.587563 6.826796 5.993612 7.001226 6.635654 46 H 4.601497 5.589850 4.455273 5.929041 3.817711 47 H 2.673790 8.951763 7.780624 9.068257 8.134842 48 H 2.673132 8.066149 6.689146 8.290281 6.069961 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960497 4.799586 0.000000 39 H 3.088035 4.628122 2.393979 0.000000 40 H 4.983761 6.205703 5.989701 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502538 4.297242 42 H 6.207363 6.992185 4.582394 5.347792 4.209570 43 H 6.843341 5.656719 6.599131 8.271685 9.361409 44 H 7.147110 8.296635 3.769568 4.603996 6.602415 45 H 7.949977 6.661692 7.480011 9.249017 11.194638 46 H 5.529114 4.944709 4.338161 5.922146 9.465298 47 H 9.687189 8.461131 8.854994 10.690902 13.299177 48 H 7.836226 7.198937 6.441425 8.002403 11.899761 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430335 7.506887 0.000000 44 H 5.508101 4.168238 9.338755 0.000000 45 H 11.601074 9.305372 2.268912 10.391003 0.000000 46 H 8.400480 8.012604 4.772807 7.647539 4.294946 47 H 13.148248 11.264298 4.704701 11.663072 2.461867 48 H 10.447027 10.245131 6.322056 9.320939 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9877693231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3067 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 726. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000743 -0.000003074 -0.000001802 2 9 0.000000390 -0.000002441 -0.000000265 3 9 -0.000000251 0.000001265 0.000000205 4 8 -0.000000273 0.000001468 0.000000631 5 7 -0.000000127 -0.000000974 0.000002677 6 7 0.000000133 -0.000000202 -0.000001590 7 7 -0.000000527 0.000000171 0.000004106 8 7 -0.000000332 -0.000001080 0.000005153 9 7 -0.000000351 0.000002778 -0.000000592 10 6 -0.000000011 0.000000061 0.000000138 11 6 0.000000135 -0.000000482 -0.000001654 12 6 0.000000139 -0.000001287 0.000001429 13 6 -0.000000131 0.000000277 0.000000271 14 6 -0.000000018 0.000001035 -0.000002774 15 6 0.000000210 -0.000001097 -0.000001737 16 6 0.000000357 -0.000000842 -0.000000240 17 6 -0.000000378 0.000001929 0.000000476 18 6 0.000000314 -0.000001130 -0.000001157 19 6 -0.000000068 -0.000000628 -0.000000137 20 6 -0.000000245 0.000002282 0.000000463 21 6 0.000000369 -0.000002201 0.000003859 22 6 0.000000474 -0.000002797 -0.000001913 23 6 -0.000000162 0.000000958 0.000000322 24 6 0.000000023 -0.000000335 -0.000001366 25 6 0.000000080 -0.000000019 0.000004873 26 6 0.000000429 -0.000001116 -0.000001687 27 6 -0.000000069 0.000001382 -0.000000923 28 6 0.000000226 -0.000000268 -0.000001756 29 6 -0.000000167 0.000002135 -0.000000554 30 6 -0.000000118 0.000001251 -0.000000815 31 6 -0.000000491 0.000002015 -0.000000687 32 1 0.000000345 -0.000001437 -0.000002005 33 1 0.000000111 -0.000001436 0.000001606 34 1 0.000000343 -0.000002632 0.000000943 35 1 -0.000000154 0.000002018 -0.000002418 36 1 -0.000000067 0.000001483 -0.000002797 37 1 0.000000165 0.000000645 -0.000004044 38 1 -0.000000324 0.000001500 0.000001829 39 1 -0.000000519 0.000002894 0.000000682 40 1 0.000000282 -0.000001614 -0.000000246 41 1 -0.000000594 0.000003471 0.000000709 42 1 0.000000226 -0.000003173 0.000003278 43 1 0.000000657 -0.000003750 -0.000001942 44 1 -0.000000595 0.000001077 0.000006050 45 1 0.000000486 -0.000002427 -0.000002104 46 1 -0.000000315 0.000001977 -0.000000558 47 1 0.000000182 -0.000001014 -0.000001790 48 1 -0.000000534 0.000003382 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006050 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000057 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= 3.77D-11 DEPred=-2.61D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.52378835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12639 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00000 0.00000 -1.02037 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D102 0.02161 0.00000 0.00000 0.00001 0.00001 0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00001 0.00001 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.149884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554405 2.612626 2 9 0 -3.554103 -0.918734 1.742614 3 9 0 -6.940548 -0.985294 -1.485635 4 8 0 -0.784115 0.303291 -1.225337 5 7 0 -2.199460 2.004274 0.782219 6 7 0 1.568147 -1.038737 0.239123 7 7 0 -1.991281 2.741556 -0.328111 8 7 0 -3.824335 3.467306 0.764392 9 7 0 8.693688 0.786821 -1.728488 10 6 0 -1.506139 -0.181091 -0.119026 11 6 0 -0.868132 -1.540064 0.288642 12 6 0 -1.384156 0.833186 1.043638 13 6 0 -2.976525 -0.398007 -0.489639 14 6 0 -0.782426 -2.491889 -0.907129 15 6 0 0.497501 -1.352352 0.898686 16 6 0 -3.934370 -0.761363 0.455058 17 6 0 -3.421659 -0.240930 -1.802848 18 6 0 2.667397 -0.934172 1.067763 19 6 0 -5.270293 -0.964683 0.156701 20 6 0 -4.753944 -0.436124 -2.156023 21 6 0 -3.301352 2.439544 1.411847 22 6 0 2.413735 -1.176030 2.390436 23 6 0 -5.653382 -0.794690 -1.165161 24 6 0 3.971995 -0.574261 0.481016 25 6 0 -2.989383 3.607824 -0.294055 26 6 0 5.156451 -0.667380 1.223885 27 6 0 4.031424 -0.129708 -0.845997 28 6 0 6.373277 -0.316173 0.661441 29 6 0 5.243932 0.222497 -1.419585 30 6 0 6.418294 0.131054 -0.664582 31 6 0 7.678709 0.494308 -1.253998 32 1 0 -1.521197 -1.971800 1.054363 33 1 0 -0.339198 1.142134 1.125792 34 1 0 -1.713613 0.407262 1.991245 35 1 0 -0.121857 -2.073041 -1.666942 36 1 0 -1.771678 -2.650013 -1.342603 37 1 0 -0.383978 -3.456964 -0.587142 38 1 0 -1.023637 1.239205 -1.344021 39 1 0 -2.696367 0.033095 -2.559921 40 1 0 -5.980225 -1.242327 0.925510 41 1 0 -5.096638 -0.315185 -3.176437 42 1 0 -3.668923 1.986851 2.322292 43 1 0 3.092686 -1.145358 3.229626 44 1 0 -3.111372 4.364555 -1.055558 45 1 0 5.134161 -1.028271 2.246397 46 1 0 3.113967 -0.062293 -1.418608 47 1 0 7.288022 -0.391384 1.238403 48 1 0 5.287266 0.568775 -2.446094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533277 4.239684 6.295226 0.000000 5 N 4.974416 3.361754 6.046370 2.987780 0.000000 6 N 2.561299 5.339694 8.681908 3.078769 4.873370 7 N 5.886134 4.486428 6.302739 2.864856 1.348984 8 N 7.043153 4.501920 5.882096 4.817982 2.186549 9 N 9.345889 12.843903 15.736222 9.503457 11.244844 10 C 3.802858 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569217 2.875146 6.370053 2.406053 1.450692 13 C 4.988721 2.363833 4.129211 2.416555 2.827084 14 C 3.953727 4.144654 6.366079 2.813234 5.007730 15 C 1.744948 4.161218 7.819480 2.982476 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281112 17 C 6.218366 3.612100 3.610718 2.754330 3.635558 18 C 2.535282 6.258014 9.941582 4.324646 5.692302 19 C 6.533477 2.337207 2.342529 4.862466 4.316942 20 C 7.371677 4.107542 2.352072 4.143966 4.595019 21 C 5.818024 3.383980 5.776562 4.225494 1.341662 22 C 1.715563 6.008408 10.127334 5.048608 5.829430 23 C 7.477915 3.588525 1.340086 4.991888 4.853458 24 C 3.981456 7.638877 11.095956 5.128578 6.695253 25 C 7.008536 4.995664 6.174812 4.080494 2.086557 26 C 4.699587 8.729605 12.400804 6.498554 7.838509 27 C 4.972449 8.053800 11.023852 4.849825 6.784458 28 C 6.074762 10.004244 13.502429 7.427781 8.882054 29 C 6.290033 9.418458 12.244373 6.031717 7.964092 30 C 6.756560 10.312388 13.430525 7.226258 8.936882 31 C 8.190391 11.711210 14.695766 8.465028 10.198255 32 H 2.790080 2.390679 6.065818 3.303992 4.042680 33 H 3.267994 3.868237 7.411026 2.535629 2.078918 34 H 3.213948 2.281991 6.430299 3.349803 2.061125 35 H 4.399202 4.973712 6.907287 2.506104 5.190310 36 H 4.819698 3.961431 5.432215 3.116253 5.134224 37 H 3.893078 4.681888 7.064350 3.834960 5.915762 38 H 5.159816 4.537321 6.322838 0.973340 2.547310 39 H 6.417863 4.489265 4.494917 2.347515 3.911824 40 H 6.950552 2.580395 2.608046 5.832207 4.985492 41 H 8.324262 5.190448 2.589954 4.773590 5.426277 42 H 5.674326 2.965069 5.834165 4.872594 2.128720 43 H 2.451874 6.814864 11.087159 6.080697 6.626975 44 H 7.964943 5.994908 6.593060 4.683889 3.127289 45 H 4.425600 8.703547 12.638374 6.989420 8.069829 46 H 4.903148 7.428995 10.097013 3.919955 6.111206 47 H 6.776312 10.866646 14.499148 8.468292 9.795896 48 H 7.116028 9.895847 12.363537 6.198580 8.278511 6 7 8 9 10 6 N 0.000000 7 N 5.223208 0.000000 8 N 7.046928 2.253966 0.000000 9 N 7.614295 10.952196 13.042252 0.000000 10 C 3.211707 2.970008 4.411945 10.371291 0.000000 11 C 2.487818 4.469241 5.834314 10.045477 1.555651 12 C 3.587121 2.427380 3.601533 10.452261 1.547717 13 C 4.647115 3.294488 4.151146 11.795442 1.531810 14 C 2.991778 5.402364 6.896317 10.060880 2.546498 15 C 1.296017 4.945619 6.474982 8.868798 2.534198 16 C 5.513733 4.081592 4.241396 12.908624 2.561756 17 C 5.450166 3.621609 4.528121 12.159088 2.551089 18 C 1.380554 6.096123 7.849052 6.862726 4.403862 19 C 6.839337 4.972240 4.701341 14.199100 3.854723 20 C 6.787393 4.590340 4.962838 13.509892 3.842218 21 C 6.098011 2.198852 1.322498 12.508963 3.526201 22 C 2.315602 6.491698 7.944690 7.762482 4.759486 23 C 7.360845 5.159134 5.023265 14.444961 4.320940 24 C 2.460230 6.870952 8.786200 5.387841 5.524905 25 C 6.530382 1.322039 1.355434 12.104123 4.072656 26 C 3.739463 8.069672 9.897538 4.831486 6.813955 27 C 2.841048 6.692184 8.788902 4.832755 5.585313 28 C 4.877472 8.960734 10.877344 3.508940 7.919127 29 C 4.225332 7.738558 9.875829 3.509230 6.886059 30 C 5.070406 8.811860 10.866645 2.596025 7.949321 31 C 6.474458 9.970762 12.051250 1.157967 9.279319 32 H 3.328553 4.934363 5.913746 10.940664 2.140959 33 H 3.029908 2.720545 4.205141 9.479778 2.159223 34 H 3.991340 3.302339 3.914611 11.058589 2.200556 35 H 2.749360 5.335500 7.093319 9.268033 2.809227 36 H 4.031439 5.490577 6.787814 11.022006 2.768253 37 H 3.215794 6.408757 7.849090 10.085455 3.494241 38 H 3.796408 2.055594 4.153763 9.735444 1.936663 39 H 5.212442 3.579648 4.910924 11.445205 2.724057 40 H 7.582249 5.775341 5.182129 15.049414 4.715371 41 H 7.523891 5.205753 5.608576 13.909855 4.717778 42 H 6.396928 3.226252 2.154750 13.064572 3.916330 43 H 3.358377 7.322043 8.671749 7.725764 5.769963 44 H 7.264273 2.101882 2.150719 12.353641 4.910882 45 H 4.092153 8.462364 10.132186 5.636001 7.099755 46 H 2.468010 5.925732 8.084775 5.652460 4.800875 47 H 5.842482 9.918404 11.772792 3.488052 8.900792 48 H 4.860693 7.885688 10.086128 3.488009 7.219966 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530746 3.901755 3.061488 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845130 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420319 5.879357 4.269422 2.216284 19 C 4.441563 4.372762 2.449539 4.858502 5.828230 20 C 4.721716 4.817100 2.436700 4.643152 6.143972 21 C 4.797856 2.528162 3.431160 6.003471 5.391947 22 C 3.914168 4.502753 6.160767 4.777119 2.434823 23 C 5.056455 5.074944 2.789130 5.164617 6.511820 24 C 4.939293 5.566489 7.018202 5.311192 3.584966 25 C 5.598213 3.473441 4.010624 6.515598 6.179347 26 C 6.158884 6.712952 8.315890 6.568128 4.720250 27 C 5.223232 5.816046 7.022131 5.362535 4.126425 28 C 7.353564 7.851425 9.420748 7.641874 5.971156 29 C 6.586501 7.097321 8.296129 6.629291 5.512091 30 C 7.536131 8.018056 9.411330 7.667400 6.300801 31 C 8.920028 9.355720 10.719818 8.979337 7.721007 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859156 1.092765 3.455017 4.187521 2.640852 34 H 2.721354 1.089914 2.897963 4.203897 3.029678 35 H 2.159930 4.169748 3.512964 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687788 3.764321 3.749635 39 H 3.732503 3.917612 2.133168 3.573574 4.907363 40 H 5.160207 5.044359 3.426037 5.651291 6.478715 41 H 5.602443 5.736751 3.423540 5.338560 6.998338 42 H 4.941588 2.861129 3.751522 6.230581 5.525941 43 H 4.949067 5.360531 7.157290 5.826010 3.494441 44 H 6.457826 4.456508 4.797963 7.242709 7.037475 45 H 6.334214 6.884773 8.582911 6.862427 4.839419 46 H 4.577731 5.205540 6.170071 4.620219 3.725587 47 H 8.291222 8.760375 10.408991 8.610897 6.866589 48 H 7.057968 7.533659 8.547084 6.969737 6.149808 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383852 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400289 4.187324 6.864861 4.128060 4.807202 22 C 6.649516 7.246369 1.368321 8.004906 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908621 7.745531 1.475053 9.256213 9.116746 25 C 4.532546 4.156468 7.381290 5.129673 4.788958 26 C 9.123757 9.106423 2.508174 10.485430 10.473451 27 C 8.096024 7.515076 2.483990 9.392790 8.887787 28 C 10.319321 10.100453 3.778964 11.672534 11.479005 29 C 9.419315 8.686433 3.763418 10.697804 10.046575 30 C 10.451203 9.912552 4.266726 11.768525 11.285610 31 C 11.805134 11.138221 5.704768 13.107073 12.500009 32 H 2.765452 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471170 3.654316 5.449175 5.722866 34 H 2.942331 4.211023 4.673919 4.230573 5.211021 35 H 4.556165 3.776744 4.068854 5.573197 4.937098 36 H 3.387598 2.956001 5.334732 4.162758 3.802219 37 H 4.577961 4.587845 4.291164 5.535416 5.539266 38 H 3.963751 2.855141 4.915690 5.014317 4.169084 39 H 3.354685 1.083650 6.547188 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400266 1.083194 42 H 3.333123 4.694777 7.089089 3.995713 5.206091 43 H 7.564734 8.281333 2.213396 8.911505 9.543471 44 H 5.406878 4.676026 8.122756 5.876333 5.191877 45 H 9.247615 9.498334 2.735499 10.612423 10.840045 46 H 7.326552 6.549347 2.672384 8.578561 7.911230 47 H 11.255780 11.134141 4.655524 12.617845 12.511318 48 H 9.758305 8.770106 4.633547 10.981261 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757445 8.824174 0.000000 24 C 7.927865 2.536964 9.767617 0.000000 25 C 2.091006 7.699703 5.218989 8.157901 0.000000 26 C 9.012365 3.023583 11.071415 1.401236 9.323954 27 C 8.091261 3.766457 9.712853 1.400757 7.972798 28 C 10.087395 4.405310 12.173988 2.421842 10.196574 29 C 9.271148 4.947945 10.947642 2.421762 8.973000 30 C 10.203538 5.203662 12.117463 2.791817 10.036413 31 C 11.465269 6.617543 13.394553 4.229875 11.154535 32 H 4.770399 4.231079 4.835993 5.697104 5.925032 33 H 3.246453 3.814688 6.102483 4.684883 3.888325 34 H 2.643254 4.438600 5.189350 5.964085 4.134463 35 H 6.320724 4.867871 5.699450 4.860008 6.509973 36 H 5.985857 5.798783 4.305965 6.373704 6.460865 37 H 6.875743 4.679298 5.931983 5.331551 7.535600 38 H 3.771420 5.620948 5.059966 5.619231 3.252221 39 H 4.683156 7.216727 3.372613 7.354129 4.242487 40 H 4.579198 8.521089 2.162894 9.984516 5.827215 41 H 5.644815 9.388122 2.141289 9.781829 5.304587 42 H 1.081180 6.856179 4.882353 8.266391 3.151920 43 H 7.552455 1.079887 9.794428 2.941802 8.485319 44 H 3.135258 8.549840 5.752533 8.770806 1.080467 45 H 9.158608 2.728241 11.316553 2.161788 9.692226 46 H 7.444929 4.029832 8.801536 2.146367 7.210080 47 H 10.962622 5.069667 13.168891 3.406334 11.134053 48 H 9.599367 5.890123 11.099442 3.406529 9.075793 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721721 3.722707 2.455593 2.455491 1.438058 32 H 6.805970 6.151119 8.075779 7.530095 8.391202 33 H 5.786719 4.960632 6.884737 6.204516 7.063386 34 H 6.995818 6.429909 8.227365 7.750828 8.559066 35 H 6.180072 4.658351 7.120022 5.841436 6.973975 36 H 7.649619 6.346223 8.706509 7.581295 8.675810 37 H 6.462040 5.534746 7.555398 6.775307 7.690954 38 H 6.958641 5.260759 7.820193 6.349947 7.554599 39 H 8.744976 6.944581 9.631075 8.024001 9.310153 40 H 11.155498 10.227867 12.390985 11.559710 12.575287 41 H 11.163006 9.422678 12.094969 10.502525 11.794159 42 H 9.281092 8.591462 10.435906 9.826168 10.682572 43 H 2.917291 4.303891 4.247988 5.302269 5.277665 44 H 9.943496 8.441673 10.715217 9.332752 10.435033 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388678 3.331487 0.000000 34 H 9.937550 2.564119 1.782712 0.000000 35 H 8.222568 3.061683 4.264264 4.697650 0.000000 36 H 9.960141 2.503630 4.746088 4.523808 1.777639 37 H 9.003565 2.488678 4.907937 4.832003 1.774801 38 H 8.734632 4.038609 2.564733 3.506023 3.447964 39 H 10.467108 4.296938 4.513390 4.671072 3.444027 40 H 13.940324 4.520140 6.127556 4.696904 6.459982 41 H 12.944518 5.781680 6.577704 6.218659 5.487904 42 H 11.991092 4.678813 3.637613 2.535337 6.706593 43 H 6.619894 5.167465 4.629964 5.200455 5.930452 44 H 11.464904 6.865116 4.777785 5.186223 7.124159 45 H 4.587564 6.826784 5.993669 7.001276 6.635623 46 H 4.601497 5.589861 4.455217 5.929005 3.817765 47 H 2.673789 8.951755 7.780671 9.068298 8.134820 48 H 2.673132 8.066157 6.689112 8.290258 6.069999 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960502 4.799587 0.000000 39 H 3.088038 4.628122 2.393979 0.000000 40 H 4.983752 6.205700 5.989702 4.955669 0.000000 41 H 4.457547 6.227711 4.728976 2.502537 4.297242 42 H 6.207375 6.992195 4.582398 5.347806 4.209597 43 H 6.843341 5.656717 6.599129 8.271683 9.361414 44 H 7.147121 8.296641 3.769571 4.604007 6.602429 45 H 7.949942 6.661633 7.480042 9.249019 11.194648 46 H 5.529159 4.944770 4.338113 5.922134 9.465289 47 H 9.687164 8.461086 8.855021 10.690905 13.299187 48 H 7.836261 7.198979 6.441393 8.002394 11.899755 41 42 43 44 45 41 H 0.000000 42 H 6.129744 0.000000 43 H 10.430334 7.506887 0.000000 44 H 5.508119 4.168238 9.338751 0.000000 45 H 11.601072 9.305429 2.268935 10.391068 0.000000 46 H 8.400473 8.012548 4.772794 7.647459 4.294946 47 H 13.148248 11.264345 4.704709 11.663130 2.461868 48 H 10.447022 10.245086 6.322044 9.320872 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893954 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869898056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000509 -0.000003248 -0.000002066 2 9 0.000000394 -0.000002411 -0.000000432 3 9 -0.000000196 0.000001271 0.000000242 4 8 -0.000000269 0.000001386 0.000000647 5 7 0.000000052 -0.000001269 0.000003216 6 7 -0.000000022 -0.000000214 -0.000001373 7 7 -0.000000016 0.000000239 0.000003714 8 7 0.000000007 -0.000001394 0.000005064 9 7 -0.000000430 0.000002736 -0.000000580 10 6 -0.000000024 -0.000000063 0.000000229 11 6 0.000000206 -0.000000401 -0.000001562 12 6 0.000000114 -0.000001480 0.000001375 13 6 -0.000000046 0.000000404 0.000000138 14 6 0.000000042 0.000001016 -0.000002817 15 6 0.000000407 -0.000001046 -0.000001576 16 6 -0.000000006 -0.000000902 0.000000066 17 6 -0.000000268 0.000001924 0.000000495 18 6 0.000000209 -0.000001116 -0.000001915 19 6 0.000000272 -0.000000605 0.000000020 20 6 -0.000000490 0.000002241 0.000000489 21 6 -0.000000088 -0.000001895 0.000003624 22 6 0.000000576 -0.000002761 -0.000001585 23 6 -0.000000175 0.000000981 0.000000136 24 6 0.000000284 -0.000000286 -0.000001328 25 6 -0.000000688 0.000000238 0.000005239 26 6 0.000000169 -0.000001146 -0.000001650 27 6 -0.000000257 0.000001276 -0.000000781 28 6 0.000000062 -0.000000393 -0.000001303 29 6 -0.000000328 0.000002090 -0.000000647 30 6 -0.000000052 0.000001338 -0.000001135 31 6 -0.000000199 0.000002143 -0.000000757 32 1 0.000000351 -0.000001415 -0.000002029 33 1 0.000000131 -0.000001419 0.000001545 34 1 0.000000353 -0.000002548 0.000000914 35 1 -0.000000180 0.000001999 -0.000002380 36 1 -0.000000044 0.000001490 -0.000002789 37 1 0.000000133 0.000000699 -0.000004054 38 1 -0.000000369 0.000001589 0.000001812 39 1 -0.000000472 0.000002918 0.000000650 40 1 0.000000256 -0.000001608 -0.000000289 41 1 -0.000000588 0.000003486 0.000000683 42 1 0.000000335 -0.000003104 0.000003181 43 1 0.000000761 -0.000003735 -0.000001810 44 1 -0.000000495 0.000001003 0.000006048 45 1 0.000000504 -0.000002324 -0.000002156 46 1 -0.000000241 0.000001913 -0.000000555 47 1 0.000000330 -0.000000951 -0.000001712 48 1 -0.000000512 0.000003353 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001655 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 0.000000057 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -7.73D-12 DEPred=-2.15D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.37584097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 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2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.561694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554427 2.612616 2 9 0 -3.554101 -0.918742 1.742611 3 9 0 -6.940549 -0.985268 -1.485634 4 8 0 -0.784114 0.303301 -1.225333 5 7 0 -2.199457 2.004268 0.782238 6 7 0 1.568147 -1.038740 0.239118 7 7 0 -1.991275 2.741562 -0.328085 8 7 0 -3.824348 3.467282 0.764406 9 7 0 8.693689 0.786821 -1.728489 10 6 0 -1.506137 -0.181089 -0.119025 11 6 0 -0.868132 -1.540066 0.288632 12 6 0 -1.384151 0.833180 1.043647 13 6 0 -2.976524 -0.397999 -0.489639 14 6 0 -0.782425 -2.491880 -0.907148 15 6 0 0.497501 -1.352360 0.898678 16 6 0 -3.934369 -0.761361 0.455056 17 6 0 -3.421658 -0.240910 -1.802846 18 6 0 2.667397 -0.934179 1.067759 19 6 0 -5.270292 -0.964674 0.156699 20 6 0 -4.753945 -0.436098 -2.156021 21 6 0 -3.301360 2.439521 1.411857 22 6 0 2.413734 -1.176047 2.390430 23 6 0 -5.653382 -0.794669 -1.165161 24 6 0 3.971995 -0.574265 0.481013 25 6 0 -2.989388 3.607819 -0.294032 26 6 0 5.156440 -0.667300 1.223910 27 6 0 4.031436 -0.129794 -0.846026 28 6 0 6.373267 -0.316093 0.661467 29 6 0 5.243945 0.222411 -1.419615 30 6 0 6.418295 0.131051 -0.664585 31 6 0 7.678710 0.494307 -1.254000 32 1 0 -1.521197 -1.971808 1.054349 33 1 0 -0.339194 1.142127 1.125798 34 1 0 -1.713605 0.407249 1.991252 35 1 0 -0.121853 -2.073028 -1.666954 36 1 0 -1.771677 -2.649998 -1.342626 37 1 0 -0.383982 -3.456960 -0.587168 38 1 0 -1.023634 1.239216 -1.344009 39 1 0 -2.696367 0.033120 -2.559918 40 1 0 -5.980225 -1.242322 0.925507 41 1 0 -5.096640 -0.315149 -3.176434 42 1 0 -3.668935 1.986817 2.322295 43 1 0 3.092685 -1.145385 3.229621 44 1 0 -3.111377 4.364555 -1.055529 45 1 0 5.134143 -1.028121 2.246447 46 1 0 3.113987 -0.062442 -1.418658 47 1 0 7.288002 -0.391238 1.238451 48 1 0 5.287287 0.568623 -2.446146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533277 4.239683 6.295225 0.000000 5 N 4.974415 3.361750 6.046365 2.987780 0.000000 6 N 2.561299 5.339692 8.681909 3.078770 4.873368 7 N 5.886133 4.486427 6.302737 2.864858 1.348984 8 N 7.043154 4.501902 5.882057 4.817973 2.186550 9 N 9.345891 12.843902 15.736221 9.503457 11.244845 10 C 3.802857 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116814 6.350596 2.386870 3.818164 12 C 3.569216 2.875145 6.370052 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827082 14 C 3.953727 4.144656 6.366083 2.813233 5.007729 15 C 1.744948 4.161217 7.819481 2.982477 4.307446 16 C 5.222681 1.351728 3.585183 3.725765 3.281108 17 C 6.218366 3.612100 3.610718 2.754329 3.635555 18 C 2.535282 6.258011 9.941582 4.324645 5.692298 19 C 6.533476 2.337207 2.342529 4.862465 4.316937 20 C 7.371678 4.107543 2.352072 4.143966 4.595015 21 C 5.818024 3.383963 5.776533 4.225487 1.341662 22 C 1.715563 6.008405 10.127333 5.048608 5.829427 23 C 7.477914 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638875 11.095956 5.128577 6.695251 25 C 7.008536 4.995654 6.174791 4.080490 2.086557 26 C 4.699586 8.729593 12.400801 6.498541 7.838467 27 C 4.972452 8.053809 11.023855 4.849841 6.784503 28 C 6.074762 10.004233 13.502426 7.427769 8.882018 29 C 6.290036 9.418466 12.244375 6.031731 7.964132 30 C 6.756562 10.312387 13.430525 7.226257 8.936883 31 C 8.190393 11.711209 14.695765 8.465027 10.198256 32 H 2.790080 2.390679 6.065818 3.303992 4.042680 33 H 3.267997 3.868238 7.411024 2.535627 2.078918 34 H 3.213944 2.281994 6.430302 3.349803 2.061126 35 H 4.399199 4.973715 6.907294 2.506104 5.190311 36 H 4.819699 3.961435 5.432220 3.116249 5.134222 37 H 3.893079 4.681888 7.064352 3.834960 5.915762 38 H 5.159816 4.537319 6.322837 0.973340 2.547311 39 H 6.417863 4.489265 4.494917 2.347515 3.911822 40 H 6.950552 2.580396 2.608045 5.832207 4.985488 41 H 8.324263 5.190448 2.589954 4.773590 5.426274 42 H 5.674326 2.965045 5.834130 4.872586 2.128720 43 H 2.451873 6.814861 11.087157 6.080697 6.626973 44 H 7.964943 5.994899 6.593038 4.683884 3.127289 45 H 4.425597 8.703527 12.638372 6.989399 8.069757 46 H 4.903153 7.429016 10.097019 3.919992 6.111295 47 H 6.776311 10.866629 14.499144 8.468274 9.795839 48 H 7.116032 9.895862 12.363540 6.198603 8.278579 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046926 2.253966 0.000000 9 N 7.614295 10.952196 13.042264 0.000000 10 C 3.211706 2.970009 4.411934 10.371291 0.000000 11 C 2.487817 4.469242 5.834304 10.045476 1.555651 12 C 3.587118 2.427380 3.601532 10.452260 1.547717 13 C 4.647115 3.294489 4.151124 11.795441 1.531810 14 C 2.991777 5.402365 6.896303 10.060876 2.546498 15 C 1.296017 4.945620 6.474979 8.868799 2.534198 16 C 5.513733 4.081592 4.241370 12.908624 2.561756 17 C 5.450166 3.621610 4.528094 12.159087 2.551089 18 C 1.380554 6.096120 7.849053 6.862727 4.403861 19 C 6.839337 4.972238 4.701308 14.199099 3.854723 20 C 6.787394 4.590339 4.962804 13.509892 3.842218 21 C 6.098010 2.198852 1.322498 12.508973 3.526191 22 C 2.315602 6.491694 7.944692 7.762485 4.759484 23 C 7.360846 5.159133 5.023228 14.444961 4.320940 24 C 2.460231 6.870949 8.786204 5.387842 5.524904 25 C 6.530382 1.322040 1.355434 12.104130 4.072651 26 C 3.739469 8.069626 9.897498 4.831486 6.813942 27 C 2.841041 6.692234 8.788958 4.832756 5.585327 28 C 4.877476 8.960693 10.877310 3.508941 7.919116 29 C 4.225327 7.738602 9.875883 3.509230 6.886070 30 C 5.070406 8.811859 10.866655 2.596025 7.949320 31 C 6.474458 9.970762 12.051261 1.157967 9.279318 32 H 3.328553 4.934364 5.913735 10.940664 2.140959 33 H 3.029906 2.720541 4.205146 9.479776 2.159223 34 H 3.991335 3.302339 3.914612 11.058586 2.200557 35 H 2.749357 5.335503 7.093308 9.268026 2.809228 36 H 4.031437 5.490576 6.787794 11.022000 2.768252 37 H 3.215795 6.408759 7.849076 10.085454 3.494241 38 H 3.796407 2.055596 4.153757 9.735443 1.936663 39 H 5.212443 3.579649 4.910900 11.445204 2.724058 40 H 7.582249 5.775339 5.182097 15.049414 4.715371 41 H 7.523893 5.205752 5.608541 13.909854 4.717778 42 H 6.396926 3.226252 2.154750 13.064583 3.916319 43 H 3.358377 7.322041 8.671755 7.725770 5.769962 44 H 7.264273 2.101882 2.150719 12.353648 4.910877 45 H 4.092164 8.462287 10.132110 5.636000 7.099735 46 H 2.467996 5.925833 8.084876 5.652460 4.800904 47 H 5.842488 9.918340 11.772732 3.488053 8.900775 48 H 4.860685 7.885766 10.086216 3.488010 7.219984 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887597 3.860969 2.489522 0.000000 16 C 3.167947 3.064736 1.393537 3.845133 4.493056 17 C 3.547194 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420315 5.879356 4.269422 2.216284 19 C 4.441564 4.372761 2.449539 4.858505 5.828230 20 C 4.721718 4.817100 2.436700 4.643156 6.143973 21 C 4.797848 2.528162 3.431141 6.003460 5.391944 22 C 3.914168 4.502749 6.160766 4.777119 2.434822 23 C 5.056456 5.074944 2.789130 5.164622 6.511821 24 C 4.939292 5.566485 7.018202 5.311191 3.584967 25 C 5.598208 3.473441 4.010612 6.515591 6.179346 26 C 6.158891 6.712918 8.315881 6.568152 4.720254 27 C 5.223225 5.816078 7.022140 5.362504 4.126422 28 C 7.353568 7.851396 9.420740 7.641893 5.971159 29 C 6.586495 7.097348 8.296136 6.629263 5.512088 30 C 7.536131 8.018055 9.411330 7.667397 6.300801 31 C 8.920027 9.355719 10.719817 8.979333 7.721008 32 H 1.095088 2.808354 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187521 2.640853 34 H 2.721355 1.089914 2.897966 4.203898 3.029675 35 H 2.159930 4.169748 3.512968 1.090458 2.735951 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764320 3.749635 39 H 3.732504 3.917612 2.133168 3.573576 4.907364 40 H 5.160209 5.044359 3.426038 5.651295 6.478716 41 H 5.602444 5.736751 3.423540 5.338564 6.998339 42 H 4.941577 2.861129 3.751500 6.230567 5.525937 43 H 4.949067 5.360529 7.157289 5.826009 3.494441 44 H 6.457821 4.456507 4.797952 7.242702 7.037474 45 H 6.334227 6.884717 8.582898 6.862473 4.839428 46 H 4.577716 5.205606 6.170090 4.620156 3.725579 47 H 8.291229 8.760331 10.408979 8.610929 6.866594 48 H 7.057957 7.533706 8.547097 6.969692 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400266 4.187302 6.864861 4.128033 4.807176 22 C 6.649515 7.246368 1.368322 8.004904 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908620 7.745531 1.475054 9.256212 9.116747 25 C 4.532533 4.156452 7.381289 5.129656 4.788938 26 C 9.123749 9.106417 2.508175 10.485424 10.473449 27 C 8.096032 7.515082 2.483990 9.392796 8.887791 28 C 10.319313 10.100448 3.778964 11.672528 11.479002 29 C 9.419323 8.686438 3.763419 10.697809 10.046578 30 C 10.451203 9.912551 4.266727 11.768525 11.285610 31 C 11.805133 11.138220 5.704769 13.107072 12.500008 32 H 2.765453 3.843348 4.315226 3.984445 4.807862 33 H 4.122917 4.471168 3.654313 5.449174 5.722863 34 H 2.942335 4.211025 4.673912 4.230576 5.211024 35 H 4.556169 3.776750 4.068851 5.573202 4.937105 36 H 3.387602 2.956001 5.334732 4.162763 3.802222 37 H 4.577962 4.587846 4.291168 5.535418 5.539268 38 H 3.963751 2.855140 4.915687 5.014316 4.169084 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333094 4.694753 7.089089 3.995679 5.206062 43 H 7.564732 8.281333 2.213398 8.911503 9.543471 44 H 5.406866 4.676010 8.122755 5.876316 5.191857 45 H 9.247602 9.498327 2.735501 10.612414 10.840042 46 H 7.326569 6.549360 2.672384 8.578573 7.911238 47 H 11.255768 11.134133 4.655525 12.617835 12.511313 48 H 9.758318 8.770115 4.633547 10.981269 10.095543 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757417 8.824173 0.000000 24 C 7.927867 2.536965 9.767617 0.000000 25 C 2.091005 7.699703 5.218968 8.157902 0.000000 26 C 9.012328 3.023579 11.071411 1.401236 9.323910 27 C 8.091311 3.766464 9.712857 1.400757 7.972854 28 C 10.087364 4.405307 12.173984 2.421843 10.196536 29 C 9.271195 4.947951 10.947645 2.421763 8.973053 30 C 10.203545 5.203664 12.117463 2.791818 10.036419 31 C 11.465278 6.617546 13.394552 4.229876 11.154542 32 H 4.770389 4.231079 4.835993 5.697105 5.925027 33 H 3.246459 3.814686 6.102481 4.684879 3.888326 34 H 2.643255 4.438592 5.189353 5.964079 4.134463 35 H 6.320716 4.867868 5.699457 4.860005 6.509969 36 H 5.985842 5.798784 4.305969 6.373703 6.460854 37 H 6.875732 4.679302 5.931985 5.331554 7.535593 38 H 3.771415 5.620946 5.059965 5.619228 3.252218 39 H 4.683138 7.216727 3.372613 7.354129 4.242473 40 H 4.579172 8.521088 2.162894 9.984516 5.827199 41 H 5.644789 9.388122 2.141289 9.781830 5.304567 42 H 1.081180 6.856181 4.882320 8.266394 3.151920 43 H 7.552459 1.079888 9.794427 2.941805 8.485322 44 H 3.135258 8.549839 5.752513 8.770807 1.080467 45 H 9.158537 2.728230 11.316548 2.161789 9.692147 46 H 7.445020 4.029842 8.801544 2.146367 7.210186 47 H 10.962566 5.069662 13.168885 3.406335 11.133988 48 H 9.599443 5.890131 11.099447 3.406529 9.075883 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151112 8.075785 7.530089 8.391203 33 H 5.786678 4.960673 6.884703 6.204550 7.063384 34 H 6.995784 6.429934 8.227335 7.750850 8.559062 35 H 6.180093 4.658314 7.120038 5.841404 6.973969 36 H 7.649641 6.346192 8.706526 7.581266 8.675806 37 H 6.462080 5.534704 7.555431 6.775271 7.690954 38 H 6.958616 5.260789 7.820170 6.349973 7.554598 39 H 8.744971 6.944587 9.631070 8.024006 9.310152 40 H 11.155492 10.227873 12.390979 11.559715 12.575287 41 H 11.163005 9.422681 12.094967 10.502527 11.794160 42 H 9.281058 8.591508 10.435879 9.826212 10.682581 43 H 2.917281 4.303903 4.247983 5.302281 5.277671 44 H 9.943450 8.441731 10.715176 9.332808 10.435039 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388676 3.331490 0.000000 34 H 9.937546 2.564121 1.782712 0.000000 35 H 8.222562 3.061683 4.264262 4.697650 0.000000 36 H 9.960136 2.503631 4.746086 4.523811 1.777639 37 H 9.003564 2.488677 4.907938 4.832003 1.774801 38 H 8.734631 4.038609 2.564729 3.506023 3.447965 39 H 10.467107 4.296938 4.513387 4.671074 3.444033 40 H 13.940324 4.520141 6.127557 4.696907 6.459988 41 H 12.944517 5.781681 6.577701 6.218662 5.487911 42 H 11.991102 4.678801 3.637621 2.535338 6.706582 43 H 6.619900 5.167465 4.629965 5.200448 5.930449 44 H 11.464911 6.865111 4.777785 5.186223 7.124154 45 H 4.587563 6.826800 5.993600 7.001219 6.635664 46 H 4.601497 5.589846 4.455301 5.929060 3.817692 47 H 2.673790 8.951765 7.780618 9.068254 8.134848 48 H 2.673132 8.066146 6.689168 8.290297 6.069947 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799586 0.000000 39 H 3.088036 4.628123 2.393979 0.000000 40 H 4.983759 6.205702 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502538 4.297242 42 H 6.207357 6.992182 4.582392 5.347787 4.209563 43 H 6.843341 5.656719 6.599129 8.271684 9.361412 44 H 7.147109 8.296634 3.769567 4.603993 6.602413 45 H 7.949986 6.661706 7.480001 9.249013 11.194639 46 H 5.529099 4.944686 4.338179 5.922146 9.465301 47 H 9.687194 8.461139 8.854986 10.690898 13.299178 48 H 7.836214 7.198917 6.441438 8.002402 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129715 0.000000 43 H 10.430334 7.506893 0.000000 44 H 5.508097 4.168238 9.338754 0.000000 45 H 11.601072 9.305363 2.268906 10.390986 0.000000 46 H 8.400478 8.012630 4.772811 7.647570 4.294946 47 H 13.148245 11.264295 4.704698 11.663061 2.461866 48 H 10.447024 10.245156 6.322060 9.320969 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9877682677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1344 232. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000625 -0.000003086 -0.000001784 2 9 0.000000397 -0.000002443 -0.000000275 3 9 -0.000000231 0.000001272 0.000000203 4 8 -0.000000245 0.000001407 0.000000628 5 7 -0.000000147 -0.000001193 0.000002903 6 7 0.000000054 -0.000000235 -0.000001405 7 7 -0.000000406 0.000000311 0.000003850 8 7 -0.000000090 -0.000001239 0.000005091 9 7 -0.000000358 0.000002783 -0.000000588 10 6 0.000000034 0.000000061 0.000000127 11 6 0.000000195 -0.000000480 -0.000001570 12 6 0.000000250 -0.000001434 0.000001384 13 6 -0.000000085 0.000000302 0.000000374 14 6 -0.000000013 0.000001074 -0.000002746 15 6 0.000000251 -0.000001077 -0.000001896 16 6 0.000000314 -0.000000850 -0.000000194 17 6 -0.000000424 0.000001932 0.000000380 18 6 0.000000446 -0.000001080 -0.000001341 19 6 -0.000000102 -0.000000622 -0.000000210 20 6 -0.000000265 0.000002280 0.000000457 21 6 0.000000113 -0.000001883 0.000003792 22 6 0.000000511 -0.000002783 -0.000001951 23 6 -0.000000154 0.000000940 0.000000401 24 6 0.000000004 -0.000000325 -0.000001367 25 6 -0.000000192 0.000000066 0.000005043 26 6 0.000000293 -0.000001108 -0.000001717 27 6 -0.000000076 0.000001320 -0.000000793 28 6 0.000000247 -0.000000268 -0.000001703 29 6 -0.000000256 0.000002120 -0.000000591 30 6 -0.000000181 0.000001245 -0.000000789 31 6 -0.000000374 0.000002031 -0.000000741 32 1 0.000000336 -0.000001437 -0.000002019 33 1 0.000000115 -0.000001408 0.000001616 34 1 0.000000321 -0.000002620 0.000000943 35 1 -0.000000161 0.000002004 -0.000002424 36 1 -0.000000075 0.000001474 -0.000002807 37 1 0.000000163 0.000000643 -0.000004053 38 1 -0.000000343 0.000001538 0.000001833 39 1 -0.000000510 0.000002902 0.000000669 40 1 0.000000295 -0.000001612 -0.000000251 41 1 -0.000000584 0.000003474 0.000000713 42 1 0.000000263 -0.000003214 0.000003267 43 1 0.000000683 -0.000003745 -0.000001904 44 1 -0.000000550 0.000001029 0.000006064 45 1 0.000000507 -0.000002416 -0.000002099 46 1 -0.000000291 0.000001971 -0.000000568 47 1 0.000000209 -0.000000998 -0.000001784 48 1 -0.000000512 0.000003379 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000037 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= -2.77D-11 DEPred=-3.56D-11 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.75830075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243792D-03 Quartic linear search produced a step of -0.22303. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 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0.00000 1.92132 A58 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A64 2.08495 0.00000 -0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 -0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09967 0.00000 -0.00000 0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 0.00000 2.07719 A72 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 0.00000 2.10123 A75 2.08699 0.00000 -0.00000 0.00000 -0.00000 2.08699 A76 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-0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 0.00000 0.00000 -0.00000 0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 0.00000 0.00821 D104 -3.12010 0.00000 0.00000 0.00000 0.00000 -3.12010 D105 3.13496 0.00000 -0.00000 0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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 0.000010 0.000004 NO Predicted change in Energy=-5.798268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554416 2.612619 2 9 0 -3.554102 -0.918744 1.742610 3 9 0 -6.940547 -0.985277 -1.485638 4 8 0 -0.784114 0.303301 -1.225332 5 7 0 -2.199461 2.004270 0.782235 6 7 0 1.568148 -1.038739 0.239119 7 7 0 -1.991279 2.741562 -0.328089 8 7 0 -3.824348 3.467288 0.764406 9 7 0 8.693690 0.786813 -1.728492 10 6 0 -1.506138 -0.181089 -0.119024 11 6 0 -0.868132 -1.540064 0.288635 12 6 0 -1.384155 0.833181 1.043647 13 6 0 -2.976525 -0.398001 -0.489639 14 6 0 -0.782424 -2.491880 -0.907143 15 6 0 0.497501 -1.352356 0.898680 16 6 0 -3.934369 -0.761364 0.455055 17 6 0 -3.421658 -0.240914 -1.802847 18 6 0 2.667398 -0.934175 1.067760 19 6 0 -5.270292 -0.964680 0.156697 20 6 0 -4.753944 -0.436104 -2.156023 21 6 0 -3.301362 2.439526 1.411857 22 6 0 2.413734 -1.176039 2.390432 23 6 0 -5.653381 -0.794676 -1.165163 24 6 0 3.971996 -0.574263 0.481013 25 6 0 -2.989388 3.607822 -0.294033 26 6 0 5.156443 -0.667316 1.223905 27 6 0 4.031434 -0.129777 -0.846021 28 6 0 6.373270 -0.316112 0.661460 29 6 0 5.243943 0.222426 -1.419610 30 6 0 6.418296 0.131048 -0.664586 31 6 0 7.678711 0.494301 -1.254002 32 1 0 -1.521196 -1.971805 1.054353 33 1 0 -0.339198 1.142130 1.125800 34 1 0 -1.713611 0.407251 1.991251 35 1 0 -0.121854 -2.073028 -1.666952 36 1 0 -1.771676 -2.650001 -1.342620 37 1 0 -0.383978 -3.456959 -0.587162 38 1 0 -1.023635 1.239216 -1.344010 39 1 0 -2.696366 0.033117 -2.559918 40 1 0 -5.980225 -1.242329 0.925504 41 1 0 -5.096638 -0.315156 -3.176436 42 1 0 -3.668936 1.986824 2.322296 43 1 0 3.092685 -1.145374 3.229623 44 1 0 -3.111377 4.364558 -1.055531 45 1 0 5.134147 -1.028151 2.246437 46 1 0 3.113984 -0.062412 -1.418649 47 1 0 7.288007 -0.391271 1.238440 48 1 0 5.287284 0.568651 -2.446137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737545 4.679105 0.000000 4 O 4.533275 4.239683 6.295226 0.000000 5 N 4.974412 3.361753 6.046366 2.987780 0.000000 6 N 2.561299 5.339694 8.681909 3.078770 4.873371 7 N 5.886130 4.486429 6.302738 2.864858 1.348984 8 N 7.043152 4.501910 5.882069 4.817976 2.186550 9 N 9.345891 12.843905 15.736222 9.503459 11.244851 10 C 3.802856 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569214 2.875146 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953728 4.144653 6.366081 2.813234 5.007730 15 C 1.744948 4.161217 7.819481 2.982476 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258013 9.941583 4.324645 5.692301 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595016 21 C 5.818022 3.383970 5.776541 4.225489 1.341662 22 C 1.715563 6.008407 10.127334 5.048607 5.829428 23 C 7.477915 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638877 11.095956 5.128578 6.695255 25 C 7.008533 4.995660 6.174799 4.080492 2.086557 26 C 4.699586 8.729598 12.400802 6.498544 7.838480 27 C 4.972451 8.053809 11.023855 4.849839 6.784499 28 C 6.074762 10.004238 13.502427 7.427772 8.882031 29 C 6.290035 9.418467 12.244375 6.031729 7.964129 30 C 6.756561 10.312390 13.430525 7.226259 8.936888 31 C 8.190392 11.711212 14.695766 8.465029 10.198262 32 H 2.790080 2.390679 6.065819 3.303992 4.042680 33 H 3.267992 3.868238 7.411025 2.535628 2.078918 34 H 3.213944 2.281994 6.430300 3.349803 2.061126 35 H 4.399201 4.973713 6.907290 2.506104 5.190311 36 H 4.819699 3.961431 5.432217 3.116252 5.134222 37 H 3.893081 4.681887 7.064352 3.834961 5.915762 38 H 5.159813 4.537320 6.322838 0.973340 2.547310 39 H 6.417862 4.489265 4.494917 2.347515 3.911821 40 H 6.950552 2.580395 2.608045 5.832207 4.985490 41 H 8.324263 5.190448 2.589954 4.773590 5.426274 42 H 5.674324 2.965054 5.834140 4.872588 2.128720 43 H 2.451873 6.814863 11.087158 6.080696 6.626973 44 H 7.964940 5.994904 6.593048 4.683886 3.127289 45 H 4.425598 8.703534 12.638373 6.989403 8.069775 46 H 4.903152 7.429013 10.097018 3.919985 6.111281 47 H 6.776311 10.866635 14.499145 8.468279 9.795855 48 H 7.116031 9.895861 12.363540 6.198601 8.278571 6 7 8 9 10 6 N 0.000000 7 N 5.223209 0.000000 8 N 7.046929 2.253966 0.000000 9 N 7.614295 10.952202 13.042268 0.000000 10 C 3.211707 2.970010 4.411938 10.371293 0.000000 11 C 2.487817 4.469242 5.834308 10.045476 1.555651 12 C 3.587121 2.427380 3.601532 10.452266 1.547717 13 C 4.647115 3.294490 4.151132 11.795442 1.531810 14 C 2.991777 5.402365 6.896308 10.060874 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513734 4.081593 4.241380 12.908626 2.561756 17 C 5.450166 3.621610 4.528102 12.159088 2.551089 18 C 1.380554 6.096122 7.849055 6.862727 4.403862 19 C 6.839337 4.972240 4.701320 14.199101 3.854723 20 C 6.787394 4.590340 4.962814 13.509892 3.842218 21 C 6.098013 2.198852 1.322498 12.508978 3.526194 22 C 2.315602 6.491694 7.944691 7.762484 4.759485 23 C 7.360846 5.159134 5.023240 14.444961 4.320940 24 C 2.460230 6.870952 8.786206 5.387842 5.524906 25 C 6.530384 1.322040 1.355434 12.104135 4.072653 26 C 3.739468 8.069638 9.897510 4.831486 6.813946 27 C 2.841042 6.692228 8.788951 4.832755 5.585326 28 C 4.877475 8.960706 10.877321 3.508941 7.919120 29 C 4.225328 7.738599 9.875878 3.509230 6.886069 30 C 5.070406 8.811865 10.866658 2.596025 7.949322 31 C 6.474458 9.970768 12.051265 1.157967 9.279320 32 H 3.328553 4.934364 5.913739 10.940663 2.140959 33 H 3.029910 2.720542 4.205144 9.479783 2.159223 34 H 3.991339 3.302339 3.914612 11.058592 2.200557 35 H 2.749358 5.335502 7.093312 9.268026 2.809227 36 H 4.031437 5.490578 6.787801 11.022000 2.768252 37 H 3.215793 6.408759 7.849081 10.085450 3.494241 38 H 3.796408 2.055596 4.153759 9.735446 1.936663 39 H 5.212443 3.579649 4.910907 11.445205 2.724058 40 H 7.582249 5.775342 5.182109 15.049415 4.715371 41 H 7.523893 5.205753 5.608551 13.909854 4.717778 42 H 6.396929 3.226252 2.154750 13.064587 3.916323 43 H 3.358377 7.322040 8.671753 7.725769 5.769962 44 H 7.264274 2.101882 2.150719 12.353653 4.910880 45 H 4.092162 8.462305 10.132128 5.636000 7.099740 46 H 2.467999 5.925816 8.084860 5.652460 4.800900 47 H 5.842487 9.918357 11.772749 3.488052 8.900780 48 H 4.860687 7.885756 10.086204 3.488010 7.219983 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901756 3.061489 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845130 4.493056 17 C 3.547194 3.661642 1.395470 3.582554 4.888084 18 C 3.670709 4.420318 5.879357 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721718 4.817100 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431147 6.003464 5.391946 22 C 3.914168 4.502750 6.160766 4.777119 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939293 5.566490 7.018203 5.311190 3.584966 25 C 5.598210 3.473441 4.010617 6.515594 6.179347 26 C 6.158889 6.712929 8.315884 6.568146 4.720253 27 C 5.223227 5.816076 7.022139 5.362509 4.126422 28 C 7.353567 7.851406 9.420743 7.641888 5.971158 29 C 6.586496 7.097348 8.296136 6.629268 5.512088 30 C 7.536131 8.018060 9.411331 7.667396 6.300801 31 C 8.920027 9.355724 10.719818 8.979332 7.721008 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640853 34 H 2.721355 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169749 3.512965 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764321 3.749634 39 H 3.732505 3.917611 2.133168 3.573576 4.907364 40 H 5.160208 5.044359 3.426038 5.651292 6.478716 41 H 5.602444 5.736750 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751506 6.230571 5.525939 43 H 4.949067 5.360529 7.157289 5.826010 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334224 6.884731 8.582901 6.862462 4.839426 46 H 4.577720 5.205597 6.170087 4.620168 3.725581 47 H 8.291228 8.760344 10.408983 8.610921 6.866593 48 H 7.057960 7.533702 8.547095 6.969700 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106613 2.427897 0.000000 21 C 3.400274 4.187308 6.864863 4.128042 4.807183 22 C 6.649516 7.246368 1.368321 8.004905 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745531 1.475054 9.256213 9.116747 25 C 4.532539 4.156458 7.381290 5.129664 4.788945 26 C 9.123752 9.106419 2.508175 10.485426 10.473449 27 C 8.096031 7.515081 2.483990 9.392796 8.887790 28 C 10.319316 10.100449 3.778964 11.672530 11.479003 29 C 9.419323 8.686438 3.763419 10.697809 10.046577 30 C 10.451204 9.912552 4.266727 11.768526 11.285610 31 C 11.805135 11.138221 5.704768 13.107074 12.500008 32 H 2.765453 3.843349 4.315226 3.984445 4.807863 33 H 4.122917 4.471168 3.654316 5.449174 5.722864 34 H 2.942334 4.211024 4.673916 4.230575 5.211023 35 H 4.556166 3.776747 4.068852 5.573199 4.937102 36 H 3.387599 2.956002 5.334732 4.162760 3.802221 37 H 4.577961 4.587846 4.291166 5.535417 5.539268 38 H 3.963751 2.855140 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333103 4.694759 7.089092 3.995689 5.206070 43 H 7.564733 8.281333 2.213397 8.911505 9.543471 44 H 5.406872 4.676016 8.122756 5.876324 5.191865 45 H 9.247606 9.498329 2.735501 10.612417 10.840043 46 H 7.326567 6.549358 2.672384 8.578571 7.911236 47 H 11.255772 11.134135 4.655524 12.617838 12.511314 48 H 9.758317 8.770113 4.633547 10.981269 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757425 8.824174 0.000000 24 C 7.927870 2.536965 9.767618 0.000000 25 C 2.091005 7.699702 5.218976 8.157904 0.000000 26 C 9.012339 3.023580 11.071412 1.401236 9.323922 27 C 8.091305 3.766463 9.712857 1.400757 7.972847 28 C 10.087375 4.405308 12.173985 2.421843 10.196548 29 C 9.271191 4.947949 10.947645 2.421762 8.973048 30 C 10.203550 5.203664 12.117464 2.791818 10.036423 31 C 11.465282 6.617546 13.394553 4.229876 11.154546 32 H 4.770392 4.231079 4.835994 5.697104 5.925029 33 H 3.246457 3.814686 6.102481 4.684884 3.888326 34 H 2.643254 4.438595 5.189352 5.964085 4.134463 35 H 6.320718 4.867870 5.699453 4.860005 6.509971 36 H 5.985847 5.798784 4.305967 6.373703 6.460859 37 H 6.875735 4.679301 5.931984 5.331551 7.535596 38 H 3.771417 5.620945 5.059965 5.619230 3.252219 39 H 4.683142 7.216727 3.372613 7.354129 4.242477 40 H 4.579182 8.521089 2.162894 9.984517 5.827206 41 H 5.644796 9.388122 2.141289 9.781829 5.304573 42 H 1.081180 6.856181 4.882329 8.266398 3.151920 43 H 7.552458 1.079888 9.794428 2.941804 8.485320 44 H 3.135258 8.549838 5.752521 8.770809 1.080467 45 H 9.158554 2.728232 11.316550 2.161789 9.692165 46 H 7.445006 4.029839 8.801543 2.146367 7.210168 47 H 10.962583 5.069663 13.168887 3.406335 11.134006 48 H 9.599434 5.890129 11.099446 3.406529 9.075870 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151113 8.075784 7.530090 8.391202 33 H 5.786690 4.960670 6.884715 6.204549 7.063390 34 H 6.995795 6.429934 8.227347 7.750851 8.559069 35 H 6.180089 4.658321 7.120035 5.841410 6.973969 36 H 7.649635 6.346198 8.706522 7.581271 8.675805 37 H 6.462069 5.534710 7.555421 6.775275 7.690951 38 H 6.958622 5.260785 7.820177 6.349970 7.554601 39 H 8.744972 6.944586 9.631071 8.024005 9.310152 40 H 11.155495 10.227873 12.390982 11.559715 12.575288 41 H 11.163005 9.422680 12.094967 10.502526 11.794159 42 H 9.281069 8.591503 10.435890 9.826209 10.682585 43 H 2.917283 4.303901 4.247985 5.302278 5.277670 44 H 9.943462 8.441723 10.715188 9.332802 10.435042 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388683 3.331489 0.000000 34 H 9.937553 2.564119 1.782712 0.000000 35 H 8.222562 3.061683 4.264264 4.697651 0.000000 36 H 9.960136 2.503631 4.746087 4.523809 1.777639 37 H 9.003560 2.488678 4.907938 4.832003 1.774801 38 H 8.734634 4.038609 2.564730 3.506023 3.447965 39 H 10.467107 4.296940 4.513388 4.671073 3.444031 40 H 13.940325 4.520141 6.127557 4.696906 6.459984 41 H 12.944517 5.781682 6.577702 6.218660 5.487908 42 H 11.991106 4.678804 3.637619 2.535338 6.706585 43 H 6.619899 5.167465 4.629964 5.200451 5.930451 44 H 11.464915 6.865113 4.777785 5.186223 7.124156 45 H 4.587563 6.826796 5.993617 7.001235 6.635656 46 H 4.601497 5.589849 4.455289 5.929053 3.817706 47 H 2.673790 8.951762 7.780634 9.068268 8.134842 48 H 2.673132 8.066148 6.689163 8.290295 6.069957 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799587 0.000000 39 H 3.088039 4.628124 2.393979 0.000000 40 H 4.983754 6.205700 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502538 4.297242 42 H 6.207362 6.992186 4.582394 5.347792 4.209574 43 H 6.843341 5.656718 6.599127 8.271683 9.361414 44 H 7.147115 8.296637 3.769569 4.603998 6.602421 45 H 7.949976 6.661689 7.480010 9.249015 11.194642 46 H 5.529111 4.944700 4.338168 5.922144 9.465299 47 H 9.687187 8.461125 8.854995 10.690900 13.299181 48 H 7.836223 7.198926 6.441432 8.002400 11.899763 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430334 7.506892 0.000000 44 H 5.508105 4.168238 9.338752 0.000000 45 H 11.601072 9.305380 2.268913 10.391004 0.000000 46 H 8.400477 8.012617 4.772807 7.647551 4.294946 47 H 13.148246 11.264310 4.704701 11.663079 2.461866 48 H 10.447023 10.245147 6.322056 9.320955 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873789922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000629 -0.000003218 -0.000001881 2 9 0.000000402 -0.000002427 -0.000000349 3 9 -0.000000229 0.000001274 0.000000221 4 8 -0.000000259 0.000001407 0.000000637 5 7 -0.000000101 -0.000001194 0.000002979 6 7 0.000000047 -0.000000222 -0.000001438 7 7 -0.000000222 0.000000294 0.000003883 8 7 -0.000000097 -0.000001274 0.000005111 9 7 -0.000000427 0.000002760 -0.000000565 10 6 -0.000000015 0.000000015 0.000000170 11 6 0.000000173 -0.000000437 -0.000001590 12 6 0.000000173 -0.000001408 0.000001394 13 6 -0.000000079 0.000000335 0.000000254 14 6 0.000000013 0.000001054 -0.000002778 15 6 0.000000335 -0.000001025 -0.000001750 16 6 0.000000189 -0.000000862 -0.000000086 17 6 -0.000000343 0.000001919 0.000000458 18 6 0.000000304 -0.000001131 -0.000001563 19 6 0.000000066 -0.000000614 -0.000000094 20 6 -0.000000357 0.000002267 0.000000474 21 6 0.000000091 -0.000001962 0.000003747 22 6 0.000000519 -0.000002736 -0.000001777 23 6 -0.000000157 0.000000961 0.000000263 24 6 0.000000144 -0.000000308 -0.000001350 25 6 -0.000000362 0.000000072 0.000005044 26 6 0.000000224 -0.000001132 -0.000001687 27 6 -0.000000181 0.000001289 -0.000000763 28 6 0.000000135 -0.000000335 -0.000001386 29 6 -0.000000376 0.000002091 -0.000000702 30 6 -0.000000201 0.000001268 -0.000000907 31 6 -0.000000081 0.000002134 -0.000000854 32 1 0.000000338 -0.000001436 -0.000002013 33 1 0.000000124 -0.000001421 0.000001590 34 1 0.000000331 -0.000002594 0.000000929 35 1 -0.000000168 0.000002004 -0.000002405 36 1 -0.000000061 0.000001486 -0.000002795 37 1 0.000000151 0.000000667 -0.000004049 38 1 -0.000000343 0.000001557 0.000001815 39 1 -0.000000499 0.000002901 0.000000663 40 1 0.000000276 -0.000001608 -0.000000264 41 1 -0.000000588 0.000003480 0.000000700 42 1 0.000000285 -0.000003166 0.000003224 43 1 0.000000698 -0.000003738 -0.000001877 44 1 -0.000000537 0.000001036 0.000006043 45 1 0.000000505 -0.000002337 -0.000002133 46 1 -0.000000258 0.000001910 -0.000000575 47 1 0.000000279 -0.000000937 -0.000001744 48 1 -0.000000492 0.000003342 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006043 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000049 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.59D-11 DEPred=-5.80D-12 R= 4.47D+00 Trust test= 4.47D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.82672000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00625 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02887 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 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0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.649638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554433 2.612610 2 9 0 -3.554102 -0.918755 1.742605 3 9 0 -6.940547 -0.985252 -1.485643 4 8 0 -0.784112 0.303312 -1.225326 5 7 0 -2.199460 2.004264 0.782256 6 7 0 1.568149 -1.038742 0.239114 7 7 0 -1.991276 2.741567 -0.328061 8 7 0 -3.824360 3.467268 0.764426 9 7 0 8.693691 0.786809 -1.728497 10 6 0 -1.506137 -0.181087 -0.119022 11 6 0 -0.868131 -1.540065 0.288625 12 6 0 -1.384153 0.833174 1.043657 13 6 0 -2.976523 -0.397994 -0.489639 14 6 0 -0.782423 -2.491871 -0.907161 15 6 0 0.497502 -1.352363 0.898672 16 6 0 -3.934369 -0.761364 0.455052 17 6 0 -3.421656 -0.240893 -1.802846 18 6 0 2.667398 -0.934180 1.067756 19 6 0 -5.270292 -0.964674 0.156692 20 6 0 -4.753943 -0.436077 -2.156024 21 6 0 -3.301370 2.439505 1.411872 22 6 0 2.413733 -1.176051 2.390426 23 6 0 -5.653381 -0.794657 -1.165167 24 6 0 3.971996 -0.574267 0.481010 25 6 0 -2.989394 3.607818 -0.294006 26 6 0 5.156433 -0.667233 1.223930 27 6 0 4.031446 -0.129866 -0.846052 28 6 0 6.373259 -0.316030 0.661485 29 6 0 5.243956 0.222334 -1.419642 30 6 0 6.418297 0.131043 -0.664590 31 6 0 7.678712 0.494297 -1.254006 32 1 0 -1.521196 -1.971813 1.054339 33 1 0 -0.339196 1.142122 1.125811 34 1 0 -1.713606 0.407236 1.991259 35 1 0 -0.121851 -2.073013 -1.666965 36 1 0 -1.771674 -2.649986 -1.342641 37 1 0 -0.383980 -3.456953 -0.587189 38 1 0 -1.023633 1.239228 -1.343995 39 1 0 -2.696364 0.033143 -2.559914 40 1 0 -5.980226 -1.242328 0.925496 41 1 0 -5.096637 -0.315119 -3.176436 42 1 0 -3.668948 1.986791 2.322304 43 1 0 3.092683 -1.145396 3.229619 44 1 0 -3.111382 4.364560 -1.055498 45 1 0 5.134130 -1.027995 2.246488 46 1 0 3.114005 -0.062567 -1.418701 47 1 0 7.287988 -0.391120 1.238488 48 1 0 5.287305 0.568492 -2.446191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533273 4.239683 6.295225 0.000000 5 N 4.974408 3.361751 6.046361 2.987780 0.000000 6 N 2.561299 5.339694 8.681910 3.078770 4.873373 7 N 5.886126 4.486429 6.302735 2.864859 1.348984 8 N 7.043149 4.501896 5.882038 4.817970 2.186550 9 N 9.345893 12.843907 15.736219 9.503458 11.244857 10 C 3.802854 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350597 2.386870 3.818164 12 C 3.569210 2.875146 6.370051 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827081 14 C 3.953729 4.144654 6.366085 2.813233 5.007729 15 C 1.744947 4.161217 7.819483 2.982476 4.307447 16 C 5.222681 1.351728 3.585182 3.725765 3.281107 17 C 6.218365 3.612100 3.610718 2.754329 3.635553 18 C 2.535283 6.258013 9.941583 4.324642 5.692299 19 C 6.533477 2.337207 2.342529 4.862465 4.316935 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818020 3.383957 5.776518 4.225484 1.341662 22 C 1.715563 6.008405 10.127334 5.048603 5.829422 23 C 7.477915 3.588525 1.340086 4.991887 4.853451 24 C 3.981457 7.638877 11.095956 5.128576 6.695255 25 C 7.008530 4.995653 6.174780 4.080488 2.086557 26 C 4.699585 8.729588 12.400801 6.498530 7.838439 27 C 4.972454 8.053821 11.023856 4.849855 6.784548 28 C 6.074762 10.004229 13.502425 7.427759 8.881996 29 C 6.290038 9.418477 12.244376 6.031743 7.964173 30 C 6.756563 10.312391 13.430524 7.226257 8.936892 31 C 8.190395 11.711213 14.695764 8.465028 10.198267 32 H 2.790081 2.390679 6.065821 3.303992 4.042680 33 H 3.267990 3.868239 7.411023 2.535626 2.078918 34 H 3.213938 2.281996 6.430302 3.349803 2.061126 35 H 4.399201 4.973714 6.907295 2.506104 5.190311 36 H 4.819701 3.961433 5.432222 3.116249 5.134221 37 H 3.893084 4.681887 7.064355 3.834960 5.915762 38 H 5.159810 4.537320 6.322836 0.973340 2.547311 39 H 6.417861 4.489265 4.494917 2.347515 3.911819 40 H 6.950553 2.580396 2.608045 5.832207 4.985486 41 H 8.324263 5.190448 2.589954 4.773589 5.426270 42 H 5.674323 2.965037 5.834113 4.872582 2.128720 43 H 2.451872 6.814861 11.087157 6.080693 6.626969 44 H 7.964937 5.994898 6.593028 4.683883 3.127289 45 H 4.425597 8.703516 12.638372 6.989381 8.069702 46 H 4.903156 7.429036 10.097022 3.920023 6.111375 47 H 6.776310 10.866621 14.499141 8.468259 9.795799 48 H 7.116035 9.895878 12.363541 6.198624 8.278645 6 7 8 9 10 6 N 0.000000 7 N 5.223211 0.000000 8 N 7.046930 2.253966 0.000000 9 N 7.614295 10.952206 13.042282 0.000000 10 C 3.211708 2.970010 4.411930 10.371293 0.000000 11 C 2.487817 4.469243 5.834300 10.045475 1.555651 12 C 3.587122 2.427380 3.601531 10.452269 1.547717 13 C 4.647116 3.294490 4.151115 11.795441 1.531810 14 C 2.991775 5.402366 6.896298 10.060869 2.546498 15 C 1.296017 4.945620 6.474979 8.868799 2.534198 16 C 5.513734 4.081593 4.241360 12.908626 2.561756 17 C 5.450167 3.621609 4.528081 12.159085 2.551089 18 C 1.380554 6.096119 7.849056 6.862728 4.403860 19 C 6.839338 4.972238 4.701294 14.199100 3.854723 20 C 6.787395 4.590338 4.962787 13.509889 3.842218 21 C 6.098014 2.198853 1.322498 12.508989 3.526187 22 C 2.315601 6.491688 7.944690 7.762488 4.759482 23 C 7.360847 5.159132 5.023211 14.444959 4.320940 24 C 2.460230 6.870951 8.786211 5.387843 5.524905 25 C 6.530385 1.322040 1.355434 12.104145 4.072649 26 C 3.739474 8.069593 9.897468 4.831486 6.813934 27 C 2.841034 6.692281 8.789010 4.832756 5.585340 28 C 4.877479 8.960667 10.877287 3.508941 7.919109 29 C 4.225322 7.738647 9.875935 3.509230 6.886081 30 C 5.070406 8.811867 10.866669 2.596025 7.949322 31 C 6.474458 9.970771 12.051278 1.157967 9.279320 32 H 3.328553 4.934365 5.913731 10.940663 2.140959 33 H 3.029912 2.720540 4.205148 9.479787 2.159223 34 H 3.991338 3.302339 3.914613 11.058594 2.200557 35 H 2.749355 5.335504 7.093303 9.268018 2.809228 36 H 4.031436 5.490577 6.787786 11.021993 2.768251 37 H 3.215793 6.408760 7.849071 10.085445 3.494241 38 H 3.796408 2.055597 4.153754 9.735446 1.936663 39 H 5.212443 3.579648 4.910889 11.445201 2.724058 40 H 7.582251 5.775339 5.182084 15.049416 4.715371 41 H 7.523894 5.205750 5.608523 13.909850 4.717778 42 H 6.396930 3.226252 2.154750 13.064600 3.916315 43 H 3.358377 7.322035 8.671754 7.725776 5.769959 44 H 7.264276 2.101882 2.150719 12.353663 4.910876 45 H 4.092173 8.462228 10.132049 5.635999 7.099720 46 H 2.467984 5.925923 8.084967 5.652460 4.800930 47 H 5.842493 9.918293 11.772687 3.488053 8.900763 48 H 4.860678 7.885840 10.086298 3.488010 7.220003 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901756 3.061490 0.000000 15 C 1.507429 2.887597 3.860969 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845132 4.493057 17 C 3.547195 3.661642 1.395470 3.582555 4.888084 18 C 3.670709 4.420315 5.879356 4.269422 2.216284 19 C 4.441565 4.372761 2.449539 4.858506 5.828231 20 C 4.721719 4.817099 2.436700 4.643158 6.143974 21 C 4.797845 2.528162 3.431132 6.003455 5.391944 22 C 3.914168 4.502745 6.160764 4.777121 2.434822 23 C 5.056457 5.074943 2.789130 5.164623 6.511822 24 C 4.939292 5.566489 7.018202 5.311189 3.584967 25 C 5.598206 3.473440 4.010607 6.515588 6.179346 26 C 6.158896 6.712897 8.315876 6.568171 4.720258 27 C 5.223218 5.816112 7.022148 5.362475 4.126418 28 C 7.353572 7.851380 9.420735 7.641906 5.971162 29 C 6.586489 7.097379 8.296143 6.629238 5.512085 30 C 7.536130 8.018062 9.411330 7.667391 6.300801 31 C 8.920026 9.355727 10.719818 8.979327 7.721008 32 H 1.095088 2.808354 2.641733 2.159567 2.117331 33 H 2.859158 1.092764 3.455016 4.187522 2.640855 34 H 2.721355 1.089914 2.897967 4.203899 3.029676 35 H 2.159930 4.169749 3.512968 1.090458 2.735951 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697361 4.010989 1.092027 2.722883 38 H 3.227089 2.448620 2.687788 3.764321 3.749634 39 H 3.732505 3.917611 2.133168 3.573578 4.907365 40 H 5.160210 5.044359 3.426038 5.651296 6.478717 41 H 5.602446 5.736750 3.423539 5.338567 6.998340 42 H 4.941573 2.861129 3.751491 6.230561 5.525937 43 H 4.949066 5.360525 7.157287 5.826010 3.494440 44 H 6.457820 4.456507 4.797948 7.242700 7.037473 45 H 6.334238 6.884675 8.582889 6.862509 4.839436 46 H 4.577704 5.205669 6.170106 4.620103 3.725572 47 H 8.291236 8.760301 10.408970 8.610952 6.866598 48 H 7.057948 7.533754 8.547108 6.969651 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767391 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400257 4.187292 6.864864 4.128021 4.807163 22 C 6.649514 7.246366 1.368322 8.004904 8.520173 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745530 1.475054 9.256213 9.116746 25 C 4.532528 4.156444 7.381289 5.129649 4.788928 26 C 9.123744 9.106413 2.508176 10.485421 10.473446 27 C 8.096041 7.515086 2.483991 9.392802 8.887793 28 C 10.319309 10.100443 3.778965 11.672525 11.478998 29 C 9.419330 8.686441 3.763419 10.697814 10.046579 30 C 10.451204 9.912550 4.266728 11.768526 11.285608 31 C 11.805135 11.138219 5.704770 13.107073 12.500006 32 H 2.765454 3.843350 4.315227 3.984447 4.807865 33 H 4.122917 4.471167 3.654314 5.449174 5.722862 34 H 2.942336 4.211026 4.673912 4.230577 5.211025 35 H 4.556169 3.776751 4.068851 5.573202 4.937106 36 H 3.387601 2.956003 5.334732 4.162763 3.802224 37 H 4.577962 4.587847 4.291169 5.535419 5.539270 38 H 3.963751 2.855139 4.915685 5.014315 4.169083 39 H 3.354686 1.083650 6.547186 3.873072 2.148704 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333082 4.694742 7.089093 3.995664 5.206048 43 H 7.564731 8.281331 2.213398 8.911503 9.543470 44 H 5.406862 4.676002 8.122755 5.876310 5.191847 45 H 9.247594 9.498321 2.735503 10.612410 10.840039 46 H 7.326585 6.549369 2.672384 8.578584 7.911243 47 H 11.255760 11.134126 4.655525 12.617830 12.511308 48 H 9.758330 8.770120 4.633547 10.981277 10.095545 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757403 8.824173 0.000000 24 C 7.927874 2.536966 9.767617 0.000000 25 C 2.091005 7.699699 5.218959 8.157906 0.000000 26 C 9.012301 3.023576 11.071409 1.401236 9.323877 27 C 8.091359 3.766469 9.712860 1.400757 7.972906 28 C 10.087344 4.405306 12.173981 2.421843 10.196510 29 C 9.271241 4.947955 10.947647 2.421763 8.973104 30 C 10.203559 5.203667 12.117463 2.791818 10.036430 31 C 11.465293 6.617549 13.394551 4.229877 11.154555 32 H 4.770385 4.231080 4.835996 5.697105 5.925025 33 H 3.246461 3.814682 6.102480 4.684884 3.888326 34 H 2.643255 4.438588 5.189354 5.964082 4.134464 35 H 6.320712 4.867869 5.699458 4.860002 6.509966 36 H 5.985835 5.798785 4.305971 6.373701 6.460850 37 H 6.875727 4.679305 5.931987 5.331552 7.535591 38 H 3.771413 5.620940 5.059964 5.619228 3.252216 39 H 4.683129 7.216725 3.372613 7.354128 4.242465 40 H 4.579161 8.521089 2.162894 9.984518 5.827193 41 H 5.644776 9.388121 2.141289 9.781829 5.304556 42 H 1.081180 6.856181 4.882304 8.266402 3.151920 43 H 7.552458 1.079887 9.794427 2.941807 8.485318 44 H 3.135258 8.549834 5.752504 8.770810 1.080467 45 H 9.158482 2.728222 11.316546 2.161789 9.692084 46 H 7.445102 4.029849 8.801551 2.146367 7.210280 47 H 10.962527 5.069658 13.168881 3.406335 11.133940 48 H 9.599515 5.890137 11.099451 3.406530 9.075966 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805984 6.151105 8.075790 7.530083 8.391202 33 H 5.786651 4.960717 6.884683 6.204589 7.063393 34 H 6.995764 6.429965 8.227321 7.750878 8.559069 35 H 6.180111 4.658282 7.120051 5.841376 6.973962 36 H 7.649658 6.346165 8.706539 7.581241 8.675800 37 H 6.462109 5.534664 7.555453 6.775234 7.690947 38 H 6.958595 5.260817 7.820153 6.349997 7.554600 39 H 8.744965 6.944590 9.631064 8.024007 9.310149 40 H 11.155490 10.227880 12.390978 11.559721 12.575289 41 H 11.163003 9.422680 12.094964 10.502525 11.794156 42 H 9.281035 8.591553 10.435863 9.826257 10.682595 43 H 2.917274 4.303913 4.247981 5.302291 5.277676 44 H 9.943415 8.441785 10.715147 9.332861 10.435049 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388686 3.331491 0.000000 34 H 9.937554 2.564121 1.782712 0.000000 35 H 8.222554 3.061683 4.264263 4.697651 0.000000 36 H 9.960129 2.503631 4.746086 4.523811 1.777639 37 H 9.003556 2.488677 4.907940 4.832003 1.774801 38 H 8.734634 4.038609 2.564728 3.506023 3.447965 39 H 10.467104 4.296940 4.513386 4.671074 3.444034 40 H 13.940326 4.520143 6.127557 4.696909 6.459988 41 H 12.944514 5.781683 6.577699 6.218662 5.487913 42 H 11.991119 4.678795 3.637624 2.535339 6.706577 43 H 6.619906 5.167465 4.629961 5.200444 5.930450 44 H 11.464924 6.865109 4.777785 5.186223 7.124152 45 H 4.587562 6.826813 5.993547 7.001180 6.635699 46 H 4.601497 5.589834 4.455380 5.929113 3.817629 47 H 2.673791 8.951772 7.780582 9.068227 8.134871 48 H 2.673133 8.066136 6.689228 8.290340 6.069902 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799587 0.000000 39 H 3.088039 4.628125 2.393978 0.000000 40 H 4.983759 6.205703 5.989702 4.955669 0.000000 41 H 4.457553 6.227717 4.728974 2.502538 4.297242 42 H 6.207348 6.992176 4.582390 5.347777 4.209548 43 H 6.843342 5.656722 6.599124 8.271681 9.361413 44 H 7.147105 8.296632 3.769566 4.603985 6.602407 45 H 7.950021 6.661763 7.479967 9.249007 11.194635 46 H 5.529049 4.944610 4.338237 5.922155 9.465312 47 H 9.687217 8.461177 8.854959 10.690890 13.299173 48 H 7.836173 7.198859 6.441480 8.002406 11.899773 41 42 43 44 45 41 H 0.000000 42 H 6.129700 0.000000 43 H 10.430333 7.506894 0.000000 44 H 5.508085 4.168238 9.338750 0.000000 45 H 11.601072 9.305313 2.268884 10.390920 0.000000 46 H 8.400479 8.012705 4.772825 7.647667 4.294946 47 H 13.148241 11.264260 4.704691 11.663008 2.461865 48 H 10.447022 10.245223 6.322072 9.321057 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893965 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9879642422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000003068 -0.000001729 2 9 0.000000385 -0.000002433 -0.000000339 3 9 -0.000000278 0.000001266 0.000000175 4 8 -0.000000259 0.000001379 0.000000657 5 7 -0.000000294 -0.000001219 0.000002896 6 7 -0.000000207 -0.000000295 -0.000001412 7 7 -0.000000404 0.000000297 0.000003918 8 7 -0.000000112 -0.000001253 0.000005199 9 7 -0.000000398 0.000002781 -0.000000562 10 6 0.000000021 0.000000080 0.000000109 11 6 0.000000233 -0.000000516 -0.000001563 12 6 0.000000278 -0.000001424 0.000001352 13 6 -0.000000136 0.000000267 0.000000482 14 6 -0.000000004 0.000001108 -0.000002736 15 6 0.000000398 -0.000001021 -0.000002061 16 6 0.000000422 -0.000000820 -0.000000214 17 6 -0.000000425 0.000001938 0.000000399 18 6 0.000000483 -0.000001070 -0.000001384 19 6 -0.000000123 -0.000000623 -0.000000243 20 6 -0.000000230 0.000002292 0.000000423 21 6 0.000000198 -0.000001874 0.000003806 22 6 0.000000435 -0.000002802 -0.000001816 23 6 -0.000000126 0.000000916 0.000000491 24 6 0.000000134 -0.000000317 -0.000001340 25 6 -0.000000143 0.000000077 0.000004914 26 6 0.000000229 -0.000001146 -0.000001682 27 6 -0.000000116 0.000001334 -0.000000781 28 6 0.000000258 -0.000000246 -0.000001780 29 6 -0.000000153 0.000002152 -0.000000607 30 6 -0.000000100 0.000001281 -0.000000829 31 6 -0.000000440 0.000001983 -0.000000729 32 1 0.000000327 -0.000001445 -0.000002018 33 1 0.000000116 -0.000001400 0.000001640 34 1 0.000000304 -0.000002627 0.000000924 35 1 -0.000000182 0.000001986 -0.000002407 36 1 -0.000000074 0.000001471 -0.000002804 37 1 0.000000163 0.000000652 -0.000004056 38 1 -0.000000328 0.000001550 0.000001822 39 1 -0.000000520 0.000002900 0.000000657 40 1 0.000000308 -0.000001614 -0.000000250 41 1 -0.000000590 0.000003472 0.000000710 42 1 0.000000270 -0.000003210 0.000003214 43 1 0.000000711 -0.000003739 -0.000001886 44 1 -0.000000562 0.000001050 0.000006059 45 1 0.000000497 -0.000002409 -0.000002128 46 1 -0.000000318 0.000001966 -0.000000570 47 1 0.000000224 -0.000000998 -0.000001771 48 1 -0.000000517 0.000003368 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000051 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= -2.00D-11 DEPred=-3.65D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.52994556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243791D-03 Quartic linear search produced a step of -0.31389. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 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-0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.322372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554413 2.612616 2 9 0 -3.554106 -0.918758 1.742604 3 9 0 -6.940543 -0.985269 -1.485653 4 8 0 -0.784112 0.303315 -1.225323 5 7 0 -2.199468 2.004266 0.782253 6 7 0 1.568150 -1.038739 0.239116 7 7 0 -1.991284 2.741568 -0.328064 8 7 0 -3.824362 3.467277 0.764427 9 7 0 8.693695 0.786793 -1.728502 10 6 0 -1.506138 -0.181084 -0.119020 11 6 0 -0.868130 -1.540061 0.288630 12 6 0 -1.384160 0.833178 1.043658 13 6 0 -2.976524 -0.397997 -0.489640 14 6 0 -0.782421 -2.491870 -0.907154 15 6 0 0.497503 -1.352355 0.898676 16 6 0 -3.934370 -0.761368 0.455049 17 6 0 -3.421654 -0.240898 -1.802848 18 6 0 2.667399 -0.934173 1.067757 19 6 0 -5.270292 -0.964684 0.156686 20 6 0 -4.753939 -0.436087 -2.156029 21 6 0 -3.301374 2.439512 1.411872 22 6 0 2.413735 -1.176036 2.390429 23 6 0 -5.653378 -0.794669 -1.165174 24 6 0 3.971998 -0.574265 0.481010 25 6 0 -2.989398 3.607823 -0.294007 26 6 0 5.156438 -0.667260 1.223920 27 6 0 4.031445 -0.129840 -0.846044 28 6 0 6.373266 -0.316061 0.661474 29 6 0 5.243955 0.222357 -1.419636 30 6 0 6.418300 0.131036 -0.664593 31 6 0 7.678716 0.494285 -1.254011 32 1 0 -1.521194 -1.971808 1.054346 33 1 0 -0.339204 1.142128 1.125816 34 1 0 -1.713616 0.407240 1.991259 35 1 0 -0.121852 -2.073012 -1.666960 36 1 0 -1.771673 -2.649989 -1.342631 37 1 0 -0.383973 -3.456950 -0.587179 38 1 0 -1.023635 1.239230 -1.343994 39 1 0 -2.696361 0.033140 -2.559915 40 1 0 -5.980226 -1.242340 0.925489 41 1 0 -5.096631 -0.315131 -3.176441 42 1 0 -3.668952 1.986801 2.322306 43 1 0 3.092685 -1.145373 3.229622 44 1 0 -3.111386 4.364564 -1.055499 45 1 0 5.134137 -1.028043 2.246470 46 1 0 3.114001 -0.062518 -1.418686 47 1 0 7.287997 -0.391175 1.238469 48 1 0 5.287302 0.568533 -2.446178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533268 4.239683 6.295225 0.000000 5 N 4.974404 3.361753 6.046364 2.987780 0.000000 6 N 2.561299 5.339698 8.681909 3.078771 4.873379 7 N 5.886121 4.486431 6.302737 2.864859 1.348984 8 N 7.043144 4.501907 5.882059 4.817974 2.186550 9 N 9.345892 12.843913 15.736219 9.503461 11.244871 10 C 3.802851 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350597 2.386870 3.818164 12 C 3.569206 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953731 4.144651 6.366080 2.813235 5.007730 15 C 1.744948 4.161220 7.819483 2.982474 4.307448 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754329 3.635554 18 C 2.535283 6.258017 9.941583 4.324642 5.692305 19 C 6.533479 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595013 21 C 5.818016 3.383968 5.776533 4.225488 1.341662 22 C 1.715563 6.008410 10.127335 5.048600 5.829424 23 C 7.477916 3.588525 1.340086 4.991887 4.853453 24 C 3.981457 7.638883 11.095956 5.128577 6.695264 25 C 7.008524 4.995659 6.174793 4.080491 2.086557 26 C 4.699586 8.729597 12.400802 6.498534 7.838462 27 C 4.972453 8.053823 11.023855 4.849852 6.784544 28 C 6.074762 10.004238 13.502426 7.427765 8.882019 29 C 6.290037 9.418480 12.244375 6.031741 7.964173 30 C 6.756563 10.312397 13.430524 7.226260 8.936905 31 C 8.190394 11.711220 14.695764 8.465031 10.198281 32 H 2.790082 2.390678 6.065822 3.303992 4.042679 33 H 3.267982 3.868239 7.411024 2.535627 2.078918 34 H 3.213938 2.281995 6.430300 3.349802 2.061126 35 H 4.399204 4.973710 6.907286 2.506105 5.190311 36 H 4.819702 3.961426 5.432216 3.116255 5.134222 37 H 3.893087 4.681885 7.064352 3.834961 5.915762 38 H 5.159805 4.537321 6.322837 0.973340 2.547311 39 H 6.417859 4.489265 4.494917 2.347515 3.911819 40 H 6.950556 2.580396 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426271 42 H 5.674320 2.965050 5.834129 4.872586 2.128720 43 H 2.451873 6.814866 11.087160 6.080689 6.626969 44 H 7.964931 5.994904 6.593042 4.683886 3.127289 45 H 4.425597 8.703527 12.638373 6.989388 8.069733 46 H 4.903155 7.429034 10.097020 3.920014 6.111357 47 H 6.776310 10.866632 14.499143 8.468266 9.795829 48 H 7.116034 9.895879 12.363540 6.198621 8.278636 6 7 8 9 10 6 N 0.000000 7 N 5.223216 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952221 13.042294 0.000000 10 C 3.211710 2.970010 4.411936 10.371298 0.000000 11 C 2.487817 4.469243 5.834306 10.045475 1.555651 12 C 3.587129 2.427380 3.601532 10.452282 1.547717 13 C 4.647117 3.294491 4.151127 11.795445 1.531810 14 C 2.991774 5.402367 6.896304 10.060866 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513736 4.081594 4.241374 12.908630 2.561756 17 C 5.450166 3.621609 4.528094 12.159086 2.551089 18 C 1.380554 6.096123 7.849060 6.862728 4.403862 19 C 6.839339 4.972240 4.701312 14.199103 3.854723 20 C 6.787394 4.590339 4.962804 13.509888 3.842218 21 C 6.098021 2.198852 1.322498 12.509002 3.526192 22 C 2.315602 6.491688 7.944689 7.762487 4.759482 23 C 7.360847 5.159133 5.023230 14.444960 4.320940 24 C 2.460230 6.870959 8.786217 5.387843 5.524908 25 C 6.530390 1.322040 1.355434 12.104158 4.072652 26 C 3.739472 8.069616 9.897490 4.831486 6.813940 27 C 2.841037 6.692275 8.789003 4.832756 5.585340 28 C 4.877477 8.960690 10.877309 3.508941 7.919116 29 C 4.225324 7.738646 9.875931 3.509230 6.886082 30 C 5.070406 8.811880 10.866679 2.596025 7.949326 31 C 6.474458 9.970785 12.051289 1.157967 9.279325 32 H 3.328553 4.934365 5.913737 10.940662 2.140959 33 H 3.029920 2.720541 4.205145 9.479802 2.159223 34 H 3.991347 3.302339 3.914612 11.058608 2.200557 35 H 2.749355 5.335503 7.093308 9.268018 2.809227 36 H 4.031435 5.490580 6.787796 11.021992 2.768253 37 H 3.215788 6.408760 7.849078 10.085437 3.494241 38 H 3.796410 2.055597 4.153758 9.735453 1.936663 39 H 5.212442 3.579647 4.910899 11.445201 2.724058 40 H 7.582251 5.775342 5.182102 15.049419 4.715371 41 H 7.523892 5.205751 5.608540 13.909848 4.717778 42 H 6.396937 3.226252 2.154750 13.064613 3.916320 43 H 3.358377 7.322033 8.671751 7.725774 5.769959 44 H 7.264280 2.101882 2.150719 12.353676 4.910879 45 H 4.092169 8.462258 10.132081 5.636000 7.099728 46 H 2.467989 5.925900 8.084944 5.652460 4.800924 47 H 5.842491 9.918324 11.772718 3.488053 8.900771 48 H 4.860681 7.885829 10.086284 3.488010 7.220002 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901756 3.061488 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547195 3.661642 1.395470 3.582554 4.888084 18 C 3.670709 4.420322 5.879357 4.269421 2.216284 19 C 4.441565 4.372762 2.449539 4.858501 5.828232 20 C 4.721719 4.817099 2.436700 4.643155 6.143974 21 C 4.797849 2.528162 3.431142 6.003460 5.391947 22 C 3.914168 4.502747 6.160765 4.777121 2.434822 23 C 5.056457 5.074943 2.789130 5.164619 6.511822 24 C 4.939292 5.566498 7.018204 5.311187 3.584967 25 C 5.598210 3.473441 4.010614 6.515592 6.179347 26 C 6.158894 6.712916 8.315880 6.568160 4.720256 27 C 5.223221 5.816112 7.022147 5.362483 4.126420 28 C 7.353570 7.851399 9.420740 7.641897 5.971161 29 C 6.586491 7.097382 8.296143 6.629244 5.512086 30 C 7.536130 8.018074 9.411333 7.667389 6.300801 31 C 8.920027 9.355739 10.719821 8.979325 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897965 4.203898 3.029679 35 H 2.159930 4.169750 3.512963 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764322 3.749632 39 H 3.732506 3.917610 2.133168 3.573578 4.907363 40 H 5.160209 5.044359 3.426038 5.651290 6.478718 41 H 5.602446 5.736749 3.423540 5.338564 6.998339 42 H 4.941578 2.861129 3.751501 6.230567 5.525941 43 H 4.949067 5.360526 7.157288 5.826011 3.494441 44 H 6.457823 4.456508 4.797955 7.242705 7.037474 45 H 6.334233 6.884700 8.582894 6.862492 4.839432 46 H 4.577710 5.205657 6.170102 4.620121 3.725575 47 H 8.291233 8.760325 10.408976 8.610939 6.866596 48 H 7.057952 7.533751 8.547107 6.969663 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400269 4.187302 6.864869 4.128035 4.807175 22 C 6.649517 7.246366 1.368322 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745530 1.475054 9.256216 9.116745 25 C 4.532537 4.156453 7.381293 5.129660 4.788939 26 C 9.123750 9.106414 2.508175 10.485425 10.473446 27 C 8.096041 7.515084 2.483991 9.392802 8.887791 28 C 10.319315 10.100445 3.778965 11.672529 11.478999 29 C 9.419331 8.686440 3.763419 10.697814 10.046577 30 C 10.451208 9.912550 4.266727 11.768529 11.285607 31 C 11.805139 11.138219 5.704769 13.107076 12.500006 32 H 2.765454 3.843352 4.315227 3.984448 4.807867 33 H 4.122918 4.471167 3.654321 5.449174 5.722863 34 H 2.942335 4.211024 4.673922 4.230576 5.211023 35 H 4.556163 3.776745 4.068852 5.573195 4.937099 36 H 3.387595 2.956004 5.334731 4.162756 3.802222 37 H 4.577960 4.587847 4.291164 5.535416 5.539269 38 H 3.963752 2.855140 4.915685 5.014316 4.169083 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333096 4.694752 7.089099 3.995680 5.206061 43 H 7.564734 8.281331 2.213398 8.911507 9.543470 44 H 5.406870 4.676011 8.122758 5.876321 5.191859 45 H 9.247601 9.498323 2.735502 10.612415 10.840040 46 H 7.326582 6.549365 2.672384 8.578581 7.911239 47 H 11.255768 11.134129 4.655525 12.617836 12.511309 48 H 9.758329 8.770118 4.633547 10.981277 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757417 8.824175 0.000000 24 C 7.927882 2.536966 9.767618 0.000000 25 C 2.091005 7.699697 5.218971 8.157913 0.000000 26 C 9.012323 3.023577 11.071411 1.401236 9.323899 27 C 8.091353 3.766467 9.712859 1.400757 7.972898 28 C 10.087366 4.405307 12.173983 2.421843 10.196533 29 C 9.271239 4.947953 10.947646 2.421763 8.973100 30 C 10.203570 5.203666 12.117463 2.791818 10.036441 31 C 11.465305 6.617548 13.394552 4.229876 11.154567 32 H 4.770389 4.231080 4.835997 5.697104 5.925028 33 H 3.246458 3.814682 6.102481 4.684895 3.888326 34 H 2.643255 4.438595 5.189352 5.964094 4.134463 35 H 6.320716 4.867872 5.699450 4.860003 6.509969 36 H 5.985842 5.798785 4.305966 6.373700 6.460857 37 H 6.875733 4.679304 5.931985 5.331546 7.535595 38 H 3.771416 5.620937 5.059965 5.619231 3.252219 39 H 4.683136 7.216723 3.372613 7.354126 4.242472 40 H 4.579176 8.521093 2.162894 9.984520 5.827203 41 H 5.644788 9.388120 2.141289 9.781827 5.304566 42 H 1.081180 6.856183 4.882319 8.266411 3.151920 43 H 7.552457 1.079887 9.794429 2.941806 8.485314 44 H 3.135258 8.549832 5.752516 8.770817 1.080467 45 H 9.158512 2.728226 11.316548 2.161789 9.692115 46 H 7.445083 4.029845 8.801548 2.146367 7.210255 47 H 10.962557 5.069660 13.168884 3.406335 11.133971 48 H 9.599504 5.890134 11.099449 3.406530 9.075951 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151108 8.075787 7.530085 8.391202 33 H 5.786674 4.960716 6.884706 6.204592 7.063407 34 H 6.995785 6.429967 8.227342 7.750883 8.559083 35 H 6.180103 4.658293 7.120045 5.841384 6.973963 36 H 7.649649 6.346174 8.706531 7.581249 8.675799 37 H 6.462090 5.534671 7.555434 6.775238 7.690940 38 H 6.958606 5.260812 7.820164 6.349995 7.554606 39 H 8.744966 6.944587 9.631065 8.024005 9.310149 40 H 11.155495 10.227880 12.390983 11.559722 12.575292 41 H 11.163002 9.422678 12.094963 10.502522 11.794155 42 H 9.281056 8.591549 10.435883 9.826255 10.682606 43 H 2.917278 4.303909 4.247982 5.302287 5.277674 44 H 9.943436 8.441775 10.715170 9.332856 10.435060 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388701 3.331488 0.000000 34 H 9.937568 2.564118 1.782712 0.000000 35 H 8.222554 3.061683 4.264266 4.697651 0.000000 36 H 9.960129 2.503630 4.746088 4.523808 1.777639 37 H 9.003548 2.488678 4.907940 4.832003 1.774801 38 H 8.734641 4.038609 2.564730 3.506023 3.447965 39 H 10.467104 4.296942 4.513387 4.671073 3.444030 40 H 13.940329 4.520143 6.127557 4.696907 6.459981 41 H 12.944512 5.781685 6.577700 6.218660 5.487905 42 H 11.991130 4.678800 3.637620 2.535338 6.706582 43 H 6.619903 5.167465 4.629959 5.200450 5.930453 44 H 11.464936 6.865113 4.777784 5.186223 7.124155 45 H 4.587563 6.826807 5.993577 7.001207 6.635685 46 H 4.601497 5.589839 4.455366 5.929105 3.817652 47 H 2.673790 8.951768 7.780610 9.068253 8.134861 48 H 2.673132 8.066140 6.689224 8.290339 6.069917 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088043 4.628126 2.393978 0.000000 40 H 4.983750 6.205699 5.989702 4.955669 0.000000 41 H 4.457552 6.227716 4.728974 2.502538 4.297242 42 H 6.207355 6.992182 4.582392 5.347785 4.209565 43 H 6.843342 5.656722 6.599120 8.271679 9.361417 44 H 7.147114 8.296637 3.769569 4.603993 6.602419 45 H 7.950004 6.661734 7.479981 9.249008 11.194641 46 H 5.529068 4.944632 4.338221 5.922150 9.465310 47 H 9.687205 8.461152 8.854974 10.690892 13.299180 48 H 7.836187 7.198872 6.441473 8.002403 11.899773 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.430332 7.506894 0.000000 44 H 5.508098 4.168238 9.338745 0.000000 45 H 11.601070 9.305343 2.268894 10.390951 0.000000 46 H 8.400476 8.012688 4.772818 7.647640 4.294946 47 H 13.148241 11.264289 4.704695 11.663040 2.461865 48 H 10.447019 10.245214 6.322067 9.321040 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873058996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3682 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2822 2481. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000644 -0.000003175 -0.000001854 2 9 0.000000403 -0.000002425 -0.000000360 3 9 -0.000000227 0.000001269 0.000000218 4 8 -0.000000260 0.000001405 0.000000636 5 7 -0.000000052 -0.000001195 0.000002818 6 7 0.000000134 -0.000000213 -0.000001461 7 7 -0.000000336 0.000000327 0.000003930 8 7 -0.000000136 -0.000001175 0.000005109 9 7 -0.000000375 0.000002779 -0.000000586 10 6 -0.000000001 0.000000063 0.000000141 11 6 0.000000197 -0.000000469 -0.000001602 12 6 0.000000166 -0.000001398 0.000001387 13 6 -0.000000057 0.000000332 0.000000302 14 6 0.000000008 0.000001068 -0.000002763 15 6 0.000000223 -0.000001058 -0.000001731 16 6 0.000000213 -0.000000867 -0.000000034 17 6 -0.000000394 0.000001922 0.000000396 18 6 0.000000436 -0.000001117 -0.000001447 19 6 0.000000021 -0.000000619 -0.000000134 20 6 -0.000000339 0.000002265 0.000000488 21 6 0.000000081 -0.000001984 0.000003824 22 6 0.000000498 -0.000002728 -0.000001906 23 6 -0.000000135 0.000000961 0.000000270 24 6 0.000000074 -0.000000310 -0.000001362 25 6 -0.000000214 -0.000000017 0.000004981 26 6 0.000000157 -0.000001162 -0.000001707 27 6 -0.000000174 0.000001290 -0.000000682 28 6 0.000000188 -0.000000334 -0.000001457 29 6 -0.000000364 0.000002123 -0.000000693 30 6 -0.000000141 0.000001282 -0.000000907 31 6 -0.000000210 0.000002080 -0.000000801 32 1 0.000000322 -0.000001442 -0.000002006 33 1 0.000000131 -0.000001419 0.000001599 34 1 0.000000317 -0.000002619 0.000000952 35 1 -0.000000164 0.000002007 -0.000002414 36 1 -0.000000071 0.000001484 -0.000002795 37 1 0.000000155 0.000000667 -0.000004043 38 1 -0.000000335 0.000001553 0.000001824 39 1 -0.000000504 0.000002899 0.000000664 40 1 0.000000280 -0.000001610 -0.000000260 41 1 -0.000000581 0.000003477 0.000000717 42 1 0.000000265 -0.000003192 0.000003266 43 1 0.000000682 -0.000003735 -0.000001895 44 1 -0.000000552 0.000001035 0.000006057 45 1 0.000000513 -0.000002363 -0.000002140 46 1 -0.000000264 0.000001940 -0.000000574 47 1 0.000000273 -0.000000964 -0.000001757 48 1 -0.000000497 0.000003364 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000027 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= 2.86D-11 DEPred=-1.32D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-9.01224911D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 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-0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 -0.00000 -0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.792997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554410 2.612616 2 9 0 -3.554106 -0.918764 1.742602 3 9 0 -6.940542 -0.985268 -1.485657 4 8 0 -0.784112 0.303319 -1.225319 5 7 0 -2.199471 2.004265 0.782258 6 7 0 1.568151 -1.038739 0.239116 7 7 0 -1.991285 2.741569 -0.328057 8 7 0 -3.824366 3.467274 0.764432 9 7 0 8.693697 0.786786 -1.728506 10 6 0 -1.506139 -0.181083 -0.119018 11 6 0 -0.868129 -1.540060 0.288629 12 6 0 -1.384162 0.833177 1.043662 13 6 0 -2.976523 -0.397995 -0.489640 14 6 0 -0.782420 -2.491866 -0.907157 15 6 0 0.497503 -1.352354 0.898676 16 6 0 -3.934370 -0.761371 0.455047 17 6 0 -3.421653 -0.240894 -1.802848 18 6 0 2.667400 -0.934172 1.067757 19 6 0 -5.270291 -0.964686 0.156683 20 6 0 -4.753938 -0.436082 -2.156030 21 6 0 -3.301379 2.439508 1.411876 22 6 0 2.413735 -1.176033 2.390429 23 6 0 -5.653377 -0.794668 -1.165177 24 6 0 3.971999 -0.574266 0.481009 25 6 0 -2.989400 3.607823 -0.294000 26 6 0 5.156437 -0.667246 1.223924 27 6 0 4.031448 -0.129857 -0.846050 28 6 0 6.373265 -0.316049 0.661477 29 6 0 5.243958 0.222338 -1.419643 30 6 0 6.418301 0.131032 -0.664595 31 6 0 7.678717 0.494279 -1.254014 32 1 0 -1.521193 -1.971809 1.054344 33 1 0 -0.339206 1.142128 1.125822 34 1 0 -1.713620 0.407237 1.991262 35 1 0 -0.121852 -2.073006 -1.666962 36 1 0 -1.771672 -2.649986 -1.342633 37 1 0 -0.383970 -3.456946 -0.587184 38 1 0 -1.023635 1.239235 -1.343989 39 1 0 -2.696360 0.033147 -2.559913 40 1 0 -5.980226 -1.242345 0.925485 41 1 0 -5.096629 -0.315123 -3.176442 42 1 0 -3.668958 1.986795 2.322308 43 1 0 3.092684 -1.145370 3.229622 44 1 0 -3.111387 4.364566 -1.055491 45 1 0 5.134135 -1.028015 2.246479 46 1 0 3.114005 -0.062547 -1.418696 47 1 0 7.287995 -0.391151 1.238476 48 1 0 5.287307 0.568501 -2.446190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533265 4.239683 6.295226 0.000000 5 N 4.974401 3.361755 6.046363 2.987779 0.000000 6 N 2.561299 5.339699 8.681910 3.078771 4.873382 7 N 5.886117 4.486433 6.302737 2.864858 1.348984 8 N 7.043142 4.501909 5.882056 4.817973 2.186550 9 N 9.345893 12.843916 15.736219 9.503462 11.244879 10 C 3.802850 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386870 3.818164 12 C 3.569203 2.875147 6.370051 2.406052 1.450692 13 C 4.988718 2.363833 4.129211 2.416554 2.827082 14 C 3.953733 4.144649 6.366079 2.813235 5.007729 15 C 1.744948 4.161220 7.819483 2.982473 4.307448 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218363 3.612100 3.610718 2.754330 3.635552 18 C 2.535283 6.258018 9.941584 4.324641 5.692307 19 C 6.533479 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595012 21 C 5.818014 3.383969 5.776530 4.225487 1.341662 22 C 1.715563 6.008410 10.127335 5.048598 5.829423 23 C 7.477917 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638884 11.095956 5.128577 6.695268 25 C 7.008521 4.995661 6.174792 4.080490 2.086557 26 C 4.699586 8.729597 12.400801 6.498532 7.838458 27 C 4.972454 8.053827 11.023855 4.849856 6.784557 28 C 6.074762 10.004239 13.502425 7.427763 8.882018 29 C 6.290038 9.418484 12.244375 6.031745 7.964186 30 C 6.756563 10.312399 13.430523 7.226261 8.936911 31 C 8.190394 11.711222 14.695763 8.465032 10.198287 32 H 2.790082 2.390677 6.065823 3.303992 4.042679 33 H 3.267978 3.868239 7.411024 2.535628 2.078918 34 H 3.213936 2.281995 6.430299 3.349803 2.061126 35 H 4.399206 4.973708 6.907285 2.506104 5.190310 36 H 4.819703 3.961424 5.432215 3.116256 5.134221 37 H 3.893090 4.681883 7.064352 3.834961 5.915762 38 H 5.159801 4.537321 6.322838 0.973340 2.547310 39 H 6.417858 4.489265 4.494917 2.347515 3.911817 40 H 6.950556 2.580396 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426269 42 H 5.674319 2.965050 5.834125 4.872585 2.128720 43 H 2.451872 6.814866 11.087160 6.080686 6.626967 44 H 7.964927 5.994906 6.593041 4.683885 3.127289 45 H 4.425597 8.703526 12.638374 6.989383 8.069723 46 H 4.903155 7.429039 10.097020 3.920021 6.111378 47 H 6.776310 10.866631 14.499143 8.468263 9.795823 48 H 7.116034 9.895884 12.363539 6.198626 8.278655 6 7 8 9 10 6 N 0.000000 7 N 5.223218 0.000000 8 N 7.046939 2.253966 0.000000 9 N 7.614295 10.952227 13.042303 0.000000 10 C 3.211711 2.970010 4.411935 10.371300 0.000000 11 C 2.487817 4.469243 5.834305 10.045475 1.555651 12 C 3.587132 2.427380 3.601532 10.452288 1.547717 13 C 4.647117 3.294491 4.151125 11.795446 1.531810 14 C 2.991772 5.402366 6.896303 10.060863 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513737 4.081595 4.241374 12.908632 2.561756 17 C 5.450167 3.621608 4.528091 12.159086 2.551089 18 C 1.380554 6.096124 7.849062 6.862728 4.403862 19 C 6.839340 4.972241 4.701311 14.199104 3.854723 20 C 6.787394 4.590338 4.962800 13.509888 3.842218 21 C 6.098024 2.198853 1.322498 12.509011 3.526191 22 C 2.315601 6.491684 7.944688 7.762487 4.759481 23 C 7.360847 5.159134 5.023228 14.444960 4.320940 24 C 2.460230 6.870961 8.786221 5.387843 5.524909 25 C 6.530392 1.322040 1.355434 12.104165 4.072652 26 C 3.739473 8.069610 9.897486 4.831486 6.813939 27 C 2.841036 6.692288 8.789017 4.832756 5.585344 28 C 4.877478 8.960687 10.877307 3.508941 7.919115 29 C 4.225323 7.738658 9.875945 3.509230 6.886086 30 C 5.070406 8.811884 10.866686 2.596025 7.949328 31 C 6.474458 9.970790 12.051297 1.157967 9.279327 32 H 3.328553 4.934365 5.913736 10.940662 2.140959 33 H 3.029924 2.720541 4.205145 9.479810 2.159224 34 H 3.991351 3.302339 3.914612 11.058615 2.200557 35 H 2.749355 5.335502 7.093306 9.268015 2.809226 36 H 4.031434 5.490580 6.787794 11.021989 2.768253 37 H 3.215785 6.408760 7.849077 10.085431 3.494241 38 H 3.796411 2.055596 4.153757 9.735456 1.936663 39 H 5.212442 3.579646 4.910896 11.445200 2.724058 40 H 7.582252 5.775343 5.182102 15.049420 4.715371 41 H 7.523892 5.205750 5.608535 13.909846 4.717778 42 H 6.396941 3.226252 2.154750 13.064622 3.916319 43 H 3.358377 7.322029 8.671749 7.725775 5.769957 44 H 7.264282 2.101882 2.150719 12.353683 4.910878 45 H 4.092171 8.462246 10.132069 5.636000 7.099726 46 H 2.467987 5.925922 8.084966 5.652460 4.800931 47 H 5.842492 9.918316 11.772711 3.488053 8.900770 48 H 4.860680 7.885849 10.086306 3.488010 7.220007 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493058 17 C 3.547195 3.661641 1.395470 3.582554 4.888084 18 C 3.670709 4.420324 5.879357 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858500 5.828232 20 C 4.721719 4.817098 2.436700 4.643155 6.143974 21 C 4.797849 2.528162 3.431140 6.003459 5.391948 22 C 3.914168 4.502746 6.160765 4.777122 2.434822 23 C 5.056457 5.074943 2.789130 5.164618 6.511822 24 C 4.939292 5.566501 7.018204 5.311186 3.584967 25 C 5.598209 3.473441 4.010613 6.515591 6.179347 26 C 6.158895 6.712914 8.315879 6.568163 4.720257 27 C 5.223220 5.816123 7.022150 5.362476 4.126419 28 C 7.353571 7.851399 9.420739 7.641899 5.971161 29 C 6.586490 7.097392 8.296146 6.629237 5.512086 30 C 7.536130 8.018079 9.411334 7.667387 6.300801 31 C 8.920026 9.355745 10.719822 8.979322 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187524 2.640856 34 H 2.721356 1.089914 2.897964 4.203898 3.029681 35 H 2.159930 4.169750 3.512961 1.090458 2.735953 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749631 39 H 3.732506 3.917610 2.133168 3.573579 4.907363 40 H 5.160208 5.044359 3.426038 5.651289 6.478719 41 H 5.602446 5.736749 3.423540 5.338564 6.998339 42 H 4.941578 2.861129 3.751498 6.230565 5.525943 43 H 4.949067 5.360524 7.157287 5.826012 3.494440 44 H 6.457823 4.456507 4.797954 7.242703 7.037473 45 H 6.334236 6.884693 8.582893 6.862500 4.839434 46 H 4.577707 5.205674 6.170106 4.620108 3.725573 47 H 8.291234 8.760322 10.408975 8.610943 6.866597 48 H 7.057950 7.533765 8.547110 6.969653 6.149799 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400268 4.187299 6.864872 4.128034 4.807172 22 C 6.649517 7.246365 1.368322 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908625 7.745530 1.475054 9.256216 9.116745 25 C 4.532537 4.156451 7.381294 5.129660 4.788937 26 C 9.123750 9.106413 2.508175 10.485425 10.473446 27 C 8.096043 7.515085 2.483990 9.392804 8.887791 28 C 10.319315 10.100444 3.778965 11.672529 11.478998 29 C 9.419334 8.686440 3.763419 10.697816 10.046577 30 C 10.451209 9.912550 4.266727 11.768529 11.285607 31 C 11.805141 11.138219 5.704769 13.107077 12.500005 32 H 2.765454 3.843353 4.315227 3.984448 4.807868 33 H 4.122917 4.471167 3.654323 5.449174 5.722863 34 H 2.942334 4.211023 4.673925 4.230575 5.211022 35 H 4.556161 3.776743 4.068852 5.573193 4.937097 36 H 3.387593 2.956005 5.334731 4.162754 3.802223 37 H 4.577959 4.587848 4.291163 5.535416 5.539270 38 H 3.963752 2.855140 4.915684 5.014317 4.169084 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333094 4.694748 7.089103 3.995677 5.206056 43 H 7.564734 8.281329 2.213398 8.911507 9.543469 44 H 5.406871 4.676009 8.122758 5.876322 5.191857 45 H 9.247600 9.498322 2.735502 10.612414 10.840039 46 H 7.326586 6.549367 2.672384 8.578584 7.911240 47 H 11.255767 11.134127 4.655525 12.617835 12.511308 48 H 9.758333 8.770119 4.633547 10.981279 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757414 8.824175 0.000000 24 C 7.927886 2.536966 9.767618 0.000000 25 C 2.091005 7.699695 5.218970 8.157915 0.000000 26 C 9.012320 3.023577 11.071410 1.401236 9.323893 27 C 8.091367 3.766468 9.712860 1.400757 7.972912 28 C 10.087365 4.405307 12.173983 2.421843 10.196529 29 C 9.271253 4.947954 10.947647 2.421763 8.973114 30 C 10.203577 5.203666 12.117463 2.791818 10.036447 31 C 11.465313 6.617549 13.394552 4.229877 11.154574 32 H 4.770389 4.231080 4.835998 5.697104 5.925028 33 H 3.246458 3.814680 6.102480 4.684899 3.888326 34 H 2.643255 4.438596 5.189351 5.964098 4.134463 35 H 6.320714 4.867873 5.699448 4.860002 6.509967 36 H 5.985840 5.798786 4.305965 6.373699 6.460857 37 H 6.875732 4.679305 5.931985 5.331543 7.535594 38 H 3.771415 5.620934 5.059965 5.619231 3.252218 39 H 4.683133 7.216722 3.372613 7.354126 4.242469 40 H 4.579175 8.521093 2.162894 9.984521 5.827204 41 H 5.644784 9.388119 2.141289 9.781826 5.304563 42 H 1.081180 6.856184 4.882315 8.266416 3.151920 43 H 7.552456 1.079887 9.794428 2.941806 8.485311 44 H 3.135258 8.549829 5.752516 8.770818 1.080467 45 H 9.158503 2.728224 11.316548 2.161789 9.692102 46 H 7.445104 4.029847 8.801549 2.146367 7.210278 47 H 10.962552 5.069660 13.168883 3.406335 11.133963 48 H 9.599524 5.890135 11.099450 3.406530 9.075972 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438058 32 H 6.805982 6.151106 8.075788 7.530084 8.391201 33 H 5.786671 4.960730 6.884705 6.204606 7.063414 34 H 6.995785 6.429978 8.227343 7.750893 8.559089 35 H 6.180107 4.658285 7.120047 5.841377 6.973960 36 H 7.649652 6.346168 8.706533 7.581242 8.675797 37 H 6.462094 5.534659 7.555436 6.775227 7.690935 38 H 6.958601 5.260819 7.820161 6.350002 7.554608 39 H 8.744964 6.944587 9.631064 8.024005 9.310148 40 H 11.155495 10.227882 12.390983 11.559724 12.575293 41 H 11.163001 9.422677 12.094962 10.502521 11.794153 42 H 9.281055 8.591563 10.435885 9.826270 10.682614 43 H 2.917276 4.303911 4.247982 5.302289 5.277675 44 H 9.943430 8.441789 10.715165 9.332870 10.435065 45 H 1.084560 3.403872 2.134144 3.875035 3.386270 46 H 3.394206 1.083584 3.874811 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388708 3.331487 0.000000 34 H 9.937575 2.564118 1.782712 0.000000 35 H 8.222552 3.061683 4.264267 4.697652 0.000000 36 H 9.960126 2.503630 4.746089 4.523808 1.777639 37 H 9.003542 2.488679 4.907940 4.832004 1.774801 38 H 8.734643 4.038609 2.564729 3.506022 3.447965 39 H 10.467103 4.296943 4.513387 4.671072 3.444029 40 H 13.940330 4.520143 6.127557 4.696906 6.459979 41 H 12.944510 5.781687 6.577700 6.218659 5.487904 42 H 11.991139 4.678800 3.637621 2.535339 6.706580 43 H 6.619905 5.167465 4.629956 5.200450 5.930454 44 H 11.464942 6.865112 4.777784 5.186223 7.124153 45 H 4.587563 6.826809 5.993568 7.001202 6.635693 46 H 4.601497 5.589837 4.455388 5.929121 3.817637 47 H 2.673791 8.951770 7.780606 9.068251 8.134865 48 H 2.673132 8.066138 6.689243 8.290353 6.069905 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088045 4.628127 2.393978 0.000000 40 H 4.983748 6.205699 5.989703 4.955669 0.000000 41 H 4.457554 6.227717 4.728975 2.502537 4.297242 42 H 6.207352 6.992181 4.582391 5.347782 4.209563 43 H 6.843343 5.656723 6.599116 8.271678 9.361418 44 H 7.147113 8.296636 3.769567 4.603990 6.602420 45 H 7.950011 6.661744 7.479973 9.249006 11.194640 46 H 5.529057 4.944613 4.338234 5.922151 9.465313 47 H 9.687209 8.461158 8.854968 10.690890 13.299179 48 H 7.836177 7.198855 6.441484 8.002404 11.899775 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430332 7.506895 0.000000 44 H 5.508095 4.168238 9.338741 0.000000 45 H 11.601070 9.305336 2.268890 10.390937 0.000000 46 H 8.400475 8.012709 4.772821 7.647663 4.294946 47 H 13.148239 11.264286 4.704693 11.663030 2.461865 48 H 10.447018 10.245233 6.322069 9.321063 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9872918178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3480. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003112 -0.000001880 2 9 0.000000394 -0.000002411 -0.000000337 3 9 -0.000000238 0.000001267 0.000000214 4 8 -0.000000280 0.000001391 0.000000644 5 7 -0.000000130 -0.000001160 0.000003002 6 7 -0.000000031 -0.000000235 -0.000001469 7 7 -0.000000333 0.000000207 0.000003863 8 7 -0.000000092 -0.000001262 0.000005137 9 7 -0.000000372 0.000002776 -0.000000585 10 6 0.000000010 0.000000015 0.000000165 11 6 0.000000193 -0.000000461 -0.000001577 12 6 0.000000180 -0.000001423 0.000001378 13 6 -0.000000094 0.000000320 0.000000283 14 6 0.000000009 0.000001062 -0.000002775 15 6 0.000000308 -0.000001070 -0.000001777 16 6 0.000000239 -0.000000859 -0.000000146 17 6 -0.000000335 0.000001925 0.000000481 18 6 0.000000316 -0.000001100 -0.000001492 19 6 0.000000036 -0.000000611 -0.000000115 20 6 -0.000000332 0.000002261 0.000000459 21 6 0.000000140 -0.000001948 0.000003736 22 6 0.000000500 -0.000002802 -0.000001759 23 6 -0.000000167 0.000000949 0.000000320 24 6 0.000000123 -0.000000310 -0.000001364 25 6 -0.000000306 0.000000136 0.000005041 26 6 0.000000331 -0.000001157 -0.000001683 27 6 -0.000000117 0.000001369 -0.000000842 28 6 0.000000216 -0.000000295 -0.000001728 29 6 -0.000000145 0.000002159 -0.000000542 30 6 -0.000000086 0.000001293 -0.000000918 31 6 -0.000000504 0.000002004 -0.000000665 32 1 0.000000357 -0.000001434 -0.000002024 33 1 0.000000120 -0.000001416 0.000001600 34 1 0.000000336 -0.000002587 0.000000911 35 1 -0.000000174 0.000001994 -0.000002399 36 1 -0.000000060 0.000001480 -0.000002798 37 1 0.000000154 0.000000656 -0.000004049 38 1 -0.000000340 0.000001551 0.000001813 39 1 -0.000000500 0.000002898 0.000000661 40 1 0.000000278 -0.000001607 -0.000000267 41 1 -0.000000591 0.000003471 0.000000693 42 1 0.000000300 -0.000003151 0.000003214 43 1 0.000000715 -0.000003740 -0.000001866 44 1 -0.000000545 0.000001036 0.000006045 45 1 0.000000497 -0.000002430 -0.000002122 46 1 -0.000000306 0.000001987 -0.000000552 47 1 0.000000226 -0.000001023 -0.000001777 48 1 -0.000000534 0.000003398 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000056 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= 2.96D-11 DEPred=-1.79D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.59461425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92133 -0.00000 0.00000 -0.00000 -0.00000 1.92133 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 0.00000 0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12640 0.00000 0.00000 -0.00001 -0.00001 3.12639 D5 -2.89691 -0.00000 0.00000 -0.00000 -0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 -0.00000 -0.00000 -0.81805 D7 1.30441 0.00000 0.00000 -0.00000 -0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00001 0.00001 3.02889 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 0.00000 0.00000 0.00001 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.974992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554393 2.612626 2 9 0 -3.554108 -0.918747 1.742608 3 9 0 -6.940542 -0.985294 -1.485652 4 8 0 -0.784113 0.303304 -1.225327 5 7 0 -2.199472 2.004271 0.782234 6 7 0 1.568149 -1.038737 0.239121 7 7 0 -1.991290 2.741562 -0.328090 8 7 0 -3.824349 3.467299 0.764412 9 7 0 8.693694 0.786796 -1.728499 10 6 0 -1.506140 -0.181086 -0.119021 11 6 0 -0.868130 -1.540059 0.288641 12 6 0 -1.384164 0.833184 1.043649 13 6 0 -2.976524 -0.398004 -0.489640 14 6 0 -0.782423 -2.491878 -0.907135 15 6 0 0.497503 -1.352347 0.898684 16 6 0 -3.934371 -0.761369 0.455051 17 6 0 -3.421654 -0.240920 -1.802850 18 6 0 2.667400 -0.934167 1.067761 19 6 0 -5.270292 -0.964690 0.156689 20 6 0 -4.753938 -0.436115 -2.156030 21 6 0 -3.301366 2.439535 1.411861 22 6 0 2.413736 -1.176019 2.390435 23 6 0 -5.653378 -0.794689 -1.165173 24 6 0 3.971998 -0.574262 0.481012 25 6 0 -2.989394 3.607827 -0.294032 26 6 0 5.156449 -0.667342 1.223895 27 6 0 4.031433 -0.129753 -0.846014 28 6 0 6.373276 -0.316142 0.661448 29 6 0 5.243943 0.222445 -1.419605 30 6 0 6.418299 0.131040 -0.664590 31 6 0 7.678715 0.494288 -1.254008 32 1 0 -1.521194 -1.971800 1.054360 33 1 0 -0.339208 1.142136 1.125809 34 1 0 -1.713624 0.407253 1.991252 35 1 0 -0.121857 -2.073025 -1.666947 36 1 0 -1.771675 -2.650005 -1.342607 37 1 0 -0.383970 -3.456954 -0.587153 38 1 0 -1.023637 1.239218 -1.344007 39 1 0 -2.696361 0.033112 -2.559919 40 1 0 -5.980226 -1.242340 0.925494 41 1 0 -5.096629 -0.315169 -3.176444 42 1 0 -3.668940 1.986834 2.322301 43 1 0 3.092686 -1.145346 3.229626 44 1 0 -3.111382 4.364563 -1.055529 45 1 0 5.134155 -1.028197 2.246420 46 1 0 3.113980 -0.062367 -1.418635 47 1 0 7.288017 -0.391323 1.238420 48 1 0 5.287281 0.568687 -2.446126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442006 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533268 4.239684 6.295226 0.000000 5 N 4.974406 3.361754 6.046367 2.987780 0.000000 6 N 2.561299 5.339700 8.681908 3.078770 4.873380 7 N 5.886122 4.486429 6.302738 2.864858 1.348984 8 N 7.043145 4.501921 5.882095 4.817983 2.186549 9 N 9.345890 12.843914 15.736220 9.503462 11.244870 10 C 3.802852 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350596 2.386870 3.818165 12 C 3.569208 2.875146 6.370052 2.406053 1.450692 13 C 4.988719 2.363833 4.129211 2.416555 2.827083 14 C 3.953731 4.144650 6.366075 2.813236 5.007730 15 C 1.744949 4.161222 7.819482 2.982473 4.307449 16 C 5.222684 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635557 18 C 2.535283 6.258020 9.941583 4.324643 5.692309 19 C 6.533480 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818016 3.383981 5.776559 4.225495 1.341662 22 C 1.715563 6.008413 10.127336 5.048601 5.829428 23 C 7.477917 3.588525 1.340086 4.991888 4.853456 24 C 3.981456 7.638885 11.095956 5.128578 6.695267 25 C 7.008525 4.995665 6.174812 4.080496 2.086557 26 C 4.699586 8.729609 12.400804 6.498548 7.838504 27 C 4.972450 8.053813 11.023853 4.849835 6.784499 28 C 6.074763 10.004249 13.502428 7.427777 8.882056 29 C 6.290035 9.418472 12.244373 6.031728 7.964133 30 C 6.756561 10.312398 13.430524 7.226261 8.936904 31 C 8.190392 11.711221 14.695765 8.465032 10.198279 32 H 2.790081 2.390679 6.065822 3.303992 4.042679 33 H 3.267980 3.868237 7.411026 2.535630 2.078918 34 H 3.213943 2.281990 6.430297 3.349802 2.061125 35 H 4.399207 4.973708 6.907278 2.506103 5.190310 36 H 4.819701 3.961424 5.432210 3.116259 5.134223 37 H 3.893086 4.681886 7.064350 3.834961 5.915762 38 H 5.159805 4.537321 6.322838 0.973340 2.547311 39 H 6.417859 4.489265 4.494917 2.347515 3.911822 40 H 6.950556 2.580394 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674320 2.965068 5.834161 4.872594 2.128720 43 H 2.451874 6.814870 11.087161 6.080689 6.626971 44 H 7.964931 5.994910 6.593061 4.683891 3.127289 45 H 4.425599 8.703547 12.638375 6.989408 8.069807 46 H 4.903150 7.429014 10.097014 3.919977 6.111267 47 H 6.776312 10.866649 14.499147 8.468285 9.795887 48 H 7.116030 9.895864 12.363537 6.198598 8.278568 6 7 8 9 10 6 N 0.000000 7 N 5.223216 0.000000 8 N 7.046938 2.253966 0.000000 9 N 7.614295 10.952221 13.042282 0.000000 10 C 3.211710 2.970009 4.411946 10.371299 0.000000 11 C 2.487817 4.469242 5.834315 10.045477 1.555651 12 C 3.587131 2.427380 3.601533 10.452282 1.547716 13 C 4.647116 3.294489 4.151147 11.795445 1.531810 14 C 2.991774 5.402365 6.896317 10.060872 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513736 4.081592 4.241396 12.908630 2.561756 17 C 5.450165 3.621609 4.528122 12.159087 2.551089 18 C 1.380554 6.096128 7.849059 6.862727 4.403864 19 C 6.839339 4.972240 4.701341 14.199104 3.854723 20 C 6.787392 4.590340 4.962838 13.509889 3.842218 21 C 6.098022 2.198852 1.322498 12.508993 3.526201 22 C 2.315602 6.491692 7.944687 7.762483 4.759483 23 C 7.360846 5.159134 5.023264 14.444961 4.320940 24 C 2.460231 6.870963 8.786214 5.387842 5.524909 25 C 6.530391 1.322039 1.355434 12.104151 4.072657 26 C 3.739466 8.069662 9.897531 4.831486 6.813953 27 C 2.841045 6.692226 8.788946 4.832755 5.585326 28 C 4.877474 8.960731 10.877344 3.508940 7.919127 29 C 4.225330 7.738601 9.875876 3.509230 6.886071 30 C 5.070406 8.811880 10.866670 2.596025 7.949327 31 C 6.474458 9.970785 12.051278 1.157967 9.279325 32 H 3.328553 4.934363 5.913747 10.940663 2.140959 33 H 3.029923 2.720544 4.205140 9.479803 2.159224 34 H 3.991351 3.302339 3.914611 11.058611 2.200556 35 H 2.749359 5.335500 7.093317 9.268027 2.809225 36 H 4.031436 5.490580 6.787814 11.022000 2.768254 37 H 3.215785 6.408759 7.849090 10.085439 3.494241 38 H 3.796410 2.055596 4.153765 9.735453 1.936663 39 H 5.212440 3.579649 4.910924 11.445202 2.724057 40 H 7.582251 5.775341 5.182129 15.049419 4.715371 41 H 7.523889 5.205753 5.608575 13.909849 4.717778 42 H 6.396939 3.226252 2.154750 13.064602 3.916330 43 H 3.358377 7.322036 8.671745 7.725767 5.769960 44 H 7.264281 2.101882 2.150719 12.353668 4.910884 45 H 4.092158 8.462337 10.132158 5.636000 7.099748 46 H 2.468004 5.925798 8.084841 5.652460 4.800896 47 H 5.842485 9.918389 11.772779 3.488052 8.900788 48 H 4.860690 7.885750 10.086194 3.488009 7.219983 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061486 0.000000 15 C 1.507429 2.887600 3.860968 2.489523 0.000000 16 C 3.167946 3.064735 1.393537 3.845126 4.493058 17 C 3.547193 3.661642 1.395470 3.582550 4.888082 18 C 3.670709 4.420326 5.879358 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858498 5.828232 20 C 4.721717 4.817099 2.436700 4.643150 6.143972 21 C 4.797857 2.528163 3.431160 6.003471 5.391950 22 C 3.914168 4.502752 6.160766 4.777121 2.434823 23 C 5.056455 5.074943 2.789130 5.164614 6.511821 24 C 4.939293 5.566501 7.018204 5.311188 3.584966 25 C 5.598214 3.473442 4.010625 6.515599 6.179348 26 C 6.158887 6.712949 8.315888 6.568136 4.720252 27 C 5.223229 5.816079 7.022139 5.362516 4.126424 28 C 7.353566 7.851427 9.420747 7.641879 5.971157 29 C 6.586499 7.097353 8.296136 6.629273 5.512089 30 C 7.536131 8.018074 9.411334 7.667393 6.300801 31 C 8.920028 9.355739 10.719821 8.979329 7.721007 32 H 1.095088 2.808350 2.641734 2.159566 2.117331 33 H 2.859157 1.092765 3.455017 4.187524 2.640855 34 H 2.721354 1.089914 2.897961 4.203896 3.029683 35 H 2.159931 4.169749 3.512958 1.090458 2.735955 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722880 38 H 3.227089 2.448621 2.687789 3.764323 3.749632 39 H 3.732504 3.917612 2.133169 3.573574 4.907361 40 H 5.160208 5.044358 3.426037 5.651286 6.478718 41 H 5.602443 5.736750 3.423540 5.338558 6.998337 42 H 4.941588 2.861129 3.751520 6.230579 5.525944 43 H 4.949067 5.360529 7.157289 5.826012 3.494441 44 H 6.457828 4.456509 4.797965 7.242711 7.037475 45 H 6.334219 6.884757 8.582907 6.862446 4.839423 46 H 4.577725 5.205589 6.170083 4.620185 3.725583 47 H 8.291225 8.760370 10.408988 8.610908 6.866591 48 H 7.057964 7.533703 8.547094 6.969710 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632394 6.767391 0.000000 19 C 1.383852 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400289 4.187323 6.864870 4.128059 4.807200 22 C 6.649519 7.246366 1.368321 8.004909 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908625 7.745530 1.475053 9.256216 9.116745 25 C 4.532547 4.156469 7.381294 5.129674 4.788958 26 C 9.123758 9.106419 2.508174 10.485432 10.473449 27 C 8.096032 7.515078 2.483990 9.392796 8.887786 28 C 10.319323 10.100450 3.778964 11.672536 11.479002 29 C 9.419324 8.686435 3.763419 10.697810 10.046574 30 C 10.451209 9.912551 4.266726 11.768529 11.285607 31 C 11.805139 11.138220 5.704768 13.107077 12.500006 32 H 2.765455 3.843351 4.315226 3.984448 4.807866 33 H 4.122917 4.471170 3.654325 5.449174 5.722865 34 H 2.942330 4.211022 4.673929 4.230572 5.211020 35 H 4.556158 3.776737 4.068856 5.573189 4.937089 36 H 3.387592 2.956002 5.334732 4.162751 3.802218 37 H 4.577960 4.587845 4.291160 5.535416 5.539266 38 H 3.963752 2.855141 4.915687 5.014317 4.169085 39 H 3.354685 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654285 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333121 4.694775 7.089099 3.995710 5.206088 43 H 7.564736 8.281331 2.213397 8.911509 9.543470 44 H 5.406880 4.676027 8.122759 5.876334 5.191879 45 H 9.247614 9.498329 2.735500 10.612424 10.840042 46 H 7.326565 6.549352 2.672384 8.578569 7.911231 47 H 11.255780 11.134136 4.655524 12.617845 12.511314 48 H 9.758317 8.770110 4.633547 10.981268 10.095537 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757443 8.824175 0.000000 24 C 7.927880 2.536964 9.767618 0.000000 25 C 2.091006 7.699698 5.218989 8.157913 0.000000 26 C 9.012362 3.023582 11.071414 1.401236 9.323944 27 C 8.091303 3.766460 9.712855 1.400757 7.972842 28 C 10.087398 4.405309 12.173987 2.421843 10.196572 29 C 9.271192 4.947947 10.947643 2.421762 8.973046 30 C 10.203563 5.203663 12.117464 2.791817 10.036436 31 C 11.465297 6.617545 13.394553 4.229875 11.154561 32 H 4.770398 4.231079 4.835996 5.697104 5.925033 33 H 3.246453 3.814684 6.102482 4.684899 3.888325 34 H 2.643254 4.438603 5.189349 5.964100 4.134463 35 H 6.320723 4.867875 5.699442 4.860008 6.509973 36 H 5.985856 5.798784 4.305961 6.373702 6.460868 37 H 6.875743 4.679300 5.931983 5.331543 7.535601 38 H 3.771421 5.620939 5.059966 5.619232 3.252223 39 H 4.683155 7.216723 3.372613 7.354126 4.242488 40 H 4.579197 8.521094 2.162894 9.984521 5.827216 41 H 5.644813 9.388119 2.141289 9.781826 5.304587 42 H 1.081180 6.856182 4.882349 8.266408 3.151920 43 H 7.552453 1.079888 9.794430 2.941803 8.485312 44 H 3.135258 8.549833 5.752534 8.770816 1.080467 45 H 9.158585 2.728237 11.316552 2.161788 9.692196 46 H 7.444991 4.029836 8.801540 2.146367 7.210148 47 H 10.962613 5.069665 13.168889 3.406335 11.134037 48 H 9.599427 5.890126 11.099444 3.406529 9.075860 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722707 2.455593 2.455491 1.438058 32 H 6.805973 6.151116 8.075781 7.530092 8.391202 33 H 5.786715 4.960674 6.884741 6.204558 7.063409 34 H 6.995820 6.429940 8.227371 7.750860 8.559086 35 H 6.180083 4.658332 7.120030 5.841419 6.973971 36 H 7.649627 6.346207 8.706514 7.581279 8.675805 37 H 6.462048 5.534714 7.555401 6.775275 7.690940 38 H 6.958631 5.260780 7.820187 6.349968 7.554606 39 H 8.744970 6.944581 9.631070 8.024000 9.310149 40 H 11.155501 10.227874 12.390988 11.559717 12.575292 41 H 11.163002 9.422675 12.094964 10.502521 11.794155 42 H 9.281091 8.591502 10.435912 9.826211 10.682597 43 H 2.917287 4.303896 4.247986 5.302274 5.277668 44 H 9.943484 8.441716 10.715211 9.332799 10.435054 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388702 3.331485 0.000000 34 H 9.937571 2.564116 1.782712 0.000000 35 H 8.222563 3.061683 4.264269 4.697651 0.000000 36 H 9.960136 2.503628 4.746090 4.523805 1.777639 37 H 9.003549 2.488679 4.907939 4.832002 1.774801 38 H 8.734641 4.038609 2.564734 3.506023 3.447964 39 H 10.467105 4.296941 4.513390 4.671071 3.444021 40 H 13.940329 4.520142 6.127555 4.696902 6.459975 41 H 12.944512 5.781684 6.577703 6.218657 5.487895 42 H 11.991120 4.678811 3.637613 2.535337 6.706591 43 H 6.619897 5.167466 4.629959 5.200457 5.930457 44 H 11.464930 6.865117 4.777784 5.186223 7.124159 45 H 4.587563 6.826790 5.993648 7.001265 6.635644 46 H 4.601497 5.589855 4.455281 5.929050 3.817728 47 H 2.673790 8.951758 7.780664 9.068297 8.134834 48 H 2.673132 8.066152 6.689166 8.290299 6.069971 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960508 4.799587 0.000000 39 H 3.088043 4.628122 2.393980 0.000000 40 H 4.983744 6.205699 5.989703 4.955669 0.000000 41 H 4.457548 6.227712 4.728976 2.502537 4.297242 42 H 6.207370 6.992194 4.582398 5.347805 4.209593 43 H 6.843342 5.656720 6.599120 8.271678 9.361419 44 H 7.147125 8.296643 3.769573 4.604009 6.602431 45 H 7.949960 6.661659 7.480022 9.249013 11.194649 46 H 5.529130 4.944718 4.338153 5.922137 9.465298 47 H 9.687175 8.461099 8.855009 10.690899 13.299189 48 H 7.836237 7.198935 6.441426 8.002395 11.899763 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.430332 7.506889 0.000000 44 H 5.508120 4.168238 9.338743 0.000000 45 H 11.601069 9.305410 2.268924 10.391035 0.000000 46 H 8.400471 8.012605 4.772801 7.647528 4.294946 47 H 13.148243 11.264339 4.704705 11.663110 2.461867 48 H 10.447017 10.245143 6.322050 9.320943 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893955 0.0617847 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9866384028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 262 163. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003221 -0.000002124 2 9 0.000000418 -0.000002431 -0.000000317 3 9 -0.000000141 0.000001263 0.000000280 4 8 -0.000000248 0.000001466 0.000000615 5 7 0.000000262 -0.000001090 0.000003080 6 7 0.000000450 -0.000000115 -0.000001498 7 7 -0.000000144 0.000000151 0.000003759 8 7 -0.000000124 -0.000001252 0.000004970 9 7 -0.000000391 0.000002720 -0.000000609 10 6 -0.000000042 -0.000000052 0.000000227 11 6 0.000000108 -0.000000374 -0.000001659 12 6 -0.000000008 -0.000001393 0.000001422 13 6 -0.000000006 0.000000433 -0.000000067 14 6 0.000000027 0.000000948 -0.000002838 15 6 0.000000154 -0.000001157 -0.000001235 16 6 -0.000000127 -0.000000930 0.000000053 17 6 -0.000000247 0.000001919 0.000000526 18 6 0.000000075 -0.000001183 -0.000001692 19 6 0.000000307 -0.000000618 0.000000103 20 6 -0.000000525 0.000002220 0.000000543 21 6 -0.000000033 -0.000002117 0.000003639 22 6 0.000000644 -0.000002717 -0.000001771 23 6 -0.000000206 0.000001025 -0.000000031 24 6 0.000000131 -0.000000295 -0.000001350 25 6 -0.000000530 0.000000171 0.000005295 26 6 0.000000341 -0.000001102 -0.000001692 27 6 -0.000000194 0.000001314 -0.000000860 28 6 0.000000031 -0.000000446 -0.000001228 29 6 -0.000000415 0.000002075 -0.000000618 30 6 -0.000000176 0.000001277 -0.000001080 31 6 -0.000000132 0.000002217 -0.000000767 32 1 0.000000363 -0.000001413 -0.000002002 33 1 0.000000131 -0.000001450 0.000001508 34 1 0.000000385 -0.000002564 0.000000962 35 1 -0.000000146 0.000002032 -0.000002400 36 1 -0.000000041 0.000001497 -0.000002783 37 1 0.000000136 0.000000682 -0.000004037 38 1 -0.000000384 0.000001528 0.000001837 39 1 -0.000000476 0.000002918 0.000000678 40 1 0.000000232 -0.000001614 -0.000000285 41 1 -0.000000581 0.000003483 0.000000689 42 1 0.000000306 -0.000003081 0.000003273 43 1 0.000000691 -0.000003735 -0.000001880 44 1 -0.000000509 0.000001018 0.000006037 45 1 0.000000507 -0.000002357 -0.000002121 46 1 -0.000000227 0.000001941 -0.000000549 47 1 0.000000298 -0.000000972 -0.000001743 48 1 -0.000000516 0.000003379 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000001656 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 0.000000048 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= -3.46D-11 DEPred=-4.97D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.79587156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243798D-03 Quartic linear search produced a step of -0.25299. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 -0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 -0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 -0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.317571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554401 2.612623 2 9 0 -3.554106 -0.918750 1.742607 3 9 0 -6.940543 -0.985285 -1.485649 4 8 0 -0.784113 0.303307 -1.225326 5 7 0 -2.199469 2.004269 0.782239 6 7 0 1.568149 -1.038738 0.239120 7 7 0 -1.991286 2.741563 -0.328083 8 7 0 -3.824354 3.467290 0.764413 9 7 0 8.693694 0.786798 -1.728499 10 6 0 -1.506139 -0.181086 -0.119021 11 6 0 -0.868130 -1.540061 0.288637 12 6 0 -1.384161 0.833182 1.043652 13 6 0 -2.976524 -0.398002 -0.489639 14 6 0 -0.782422 -2.491876 -0.907141 15 6 0 0.497503 -1.352350 0.898682 16 6 0 -3.934370 -0.761368 0.455052 17 6 0 -3.421655 -0.240912 -1.802849 18 6 0 2.667399 -0.934170 1.067760 19 6 0 -5.270292 -0.964686 0.156690 20 6 0 -4.753939 -0.436105 -2.156028 21 6 0 -3.301369 2.439526 1.411862 22 6 0 2.413735 -1.176025 2.390433 23 6 0 -5.653378 -0.794681 -1.165171 24 6 0 3.971998 -0.574263 0.481012 25 6 0 -2.989395 3.607824 -0.294027 26 6 0 5.156446 -0.667319 1.223902 27 6 0 4.031436 -0.129777 -0.846022 28 6 0 6.373273 -0.316119 0.661456 29 6 0 5.243946 0.222421 -1.419613 30 6 0 6.418299 0.131040 -0.664590 31 6 0 7.678715 0.494289 -1.254008 32 1 0 -1.521194 -1.971803 1.054355 33 1 0 -0.339205 1.142133 1.125810 34 1 0 -1.713620 0.407249 1.991254 35 1 0 -0.121855 -2.073022 -1.666951 36 1 0 -1.771674 -2.650001 -1.342615 37 1 0 -0.383972 -3.456953 -0.587161 38 1 0 -1.023636 1.239221 -1.344003 39 1 0 -2.696362 0.033121 -2.559917 40 1 0 -5.980226 -1.242338 0.925495 41 1 0 -5.096631 -0.315156 -3.176441 42 1 0 -3.668944 1.986822 2.322300 43 1 0 3.092686 -1.145354 3.229625 44 1 0 -3.111382 4.364561 -1.055523 45 1 0 5.134150 -1.028153 2.246434 46 1 0 3.113986 -0.062410 -1.418649 47 1 0 7.288011 -0.391280 1.238435 48 1 0 5.287287 0.568645 -2.446140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533269 4.239683 6.295226 0.000000 5 N 4.974406 3.361754 6.046366 2.987780 0.000000 6 N 2.561299 5.339698 8.681909 3.078770 4.873379 7 N 5.886122 4.486430 6.302738 2.864857 1.348984 8 N 7.043145 4.501915 5.882077 4.817979 2.186549 9 N 9.345891 12.843912 15.736220 9.503461 11.244867 10 C 3.802852 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569207 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416555 2.827082 14 C 3.953731 4.144650 6.366078 2.813235 5.007729 15 C 1.744948 4.161220 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258018 9.941583 4.324642 5.692306 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595015 21 C 5.818017 3.383975 5.776547 4.225491 1.341662 22 C 1.715563 6.008410 10.127335 5.048601 5.829426 23 C 7.477916 3.588525 1.340086 4.991888 4.853455 24 C 3.981456 7.638883 11.095956 5.128577 6.695264 25 C 7.008525 4.995663 6.174802 4.080493 2.086557 26 C 4.699586 8.729604 12.400803 6.498544 7.838490 27 C 4.972451 8.053815 11.023853 4.849839 6.784509 28 C 6.074762 10.004244 13.502427 7.427773 8.882043 29 C 6.290035 9.418473 12.244373 6.031731 7.964142 30 C 6.756561 10.312396 13.430524 7.226260 8.936902 31 C 8.190392 11.711219 14.695764 8.465031 10.198277 32 H 2.790081 2.390678 6.065821 3.303992 4.042679 33 H 3.267982 3.868238 7.411025 2.535629 2.078918 34 H 3.213941 2.281992 6.430298 3.349803 2.061125 35 H 4.399206 4.973709 6.907282 2.506103 5.190310 36 H 4.819701 3.961425 5.432213 3.116257 5.134223 37 H 3.893086 4.681886 7.064351 3.834961 5.915762 38 H 5.159806 4.537321 6.322838 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911820 40 H 6.950555 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674321 2.965060 5.834146 4.872590 2.128720 43 H 2.451873 6.814867 11.087160 6.080689 6.626969 44 H 7.964932 5.994907 6.593052 4.683888 3.127289 45 H 4.425598 8.703540 12.638374 6.989402 8.069784 46 H 4.903151 7.429018 10.097016 3.919986 6.111290 47 H 6.776311 10.866642 14.499145 8.468279 9.795868 48 H 7.116031 9.895866 12.363537 6.198603 8.278584 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952218 13.042284 0.000000 10 C 3.211710 2.970009 4.411941 10.371298 0.000000 11 C 2.487817 4.469242 5.834310 10.045476 1.555651 12 C 3.587129 2.427380 3.601532 10.452279 1.547717 13 C 4.647116 3.294490 4.151137 11.795445 1.531810 14 C 2.991774 5.402365 6.896311 10.060870 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513736 4.081593 4.241386 12.908629 2.561756 17 C 5.450166 3.621609 4.528108 12.159087 2.551089 18 C 1.380554 6.096125 7.849059 6.862727 4.403863 19 C 6.839339 4.972240 4.701327 14.199103 3.854723 20 C 6.787393 4.590339 4.962821 13.509889 3.842218 21 C 6.098021 2.198852 1.322498 12.508993 3.526197 22 C 2.315602 6.491690 7.944688 7.762484 4.759483 23 C 7.360846 5.159134 5.023248 14.444961 4.320940 24 C 2.460231 6.870960 8.786214 5.387842 5.524908 25 C 6.530390 1.322039 1.355434 12.104151 4.072654 26 C 3.739467 8.069647 9.897519 4.831486 6.813949 27 C 2.841043 6.692237 8.788960 4.832756 5.585329 28 C 4.877475 8.960717 10.877333 3.508941 7.919123 29 C 4.225328 7.738611 9.875890 3.509230 6.886073 30 C 5.070406 8.811877 10.866671 2.596025 7.949326 31 C 6.474458 9.970782 12.051280 1.157967 9.279324 32 H 3.328553 4.934364 5.913742 10.940663 2.140959 33 H 3.029921 2.720543 4.205143 9.479800 2.159224 34 H 3.991349 3.302339 3.914612 11.058608 2.200556 35 H 2.749357 5.335501 7.093312 9.268024 2.809226 36 H 4.031436 5.490580 6.787805 11.021997 2.768254 37 H 3.215786 6.408759 7.849084 10.085439 3.494241 38 H 3.796410 2.055596 4.153761 9.735452 1.936663 39 H 5.212441 3.579647 4.910912 11.445202 2.724058 40 H 7.582251 5.775341 5.182116 15.049418 4.715371 41 H 7.523891 5.205751 5.608558 13.909849 4.717778 42 H 6.396937 3.226252 2.154750 13.064603 3.916325 43 H 3.358377 7.322034 8.671747 7.725769 5.769959 44 H 7.264280 2.101882 2.150719 12.353668 4.910881 45 H 4.092161 8.462313 10.132136 5.636000 7.099742 46 H 2.468000 5.925825 8.084868 5.652460 4.800903 47 H 5.842486 9.918368 11.772761 3.488053 8.900783 48 H 4.860687 7.885769 10.086217 3.488010 7.219987 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547194 3.661642 1.395470 3.582552 4.888083 18 C 3.670709 4.420324 5.879357 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858499 5.828232 20 C 4.721718 4.817099 2.436700 4.643152 6.143973 21 C 4.797853 2.528162 3.431151 6.003466 5.391948 22 C 3.914168 4.502749 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164616 6.511821 24 C 4.939292 5.566498 7.018204 5.311188 3.584966 25 C 5.598212 3.473441 4.010619 6.515595 6.179347 26 C 6.158889 6.712938 8.315885 6.568143 4.720253 27 C 5.223227 5.816086 7.022140 5.362507 4.126423 28 C 7.353567 7.851417 9.420745 7.641884 5.971158 29 C 6.586496 7.097359 8.296138 6.629265 5.512089 30 C 7.536131 8.018072 9.411333 7.667392 6.300801 31 C 8.920027 9.355737 10.719821 8.979328 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897963 4.203897 3.029681 35 H 2.159931 4.169749 3.512960 1.090458 2.735954 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749632 39 H 3.732505 3.917611 2.133169 3.573576 4.907362 40 H 5.160208 5.044358 3.426037 5.651288 6.478718 41 H 5.602444 5.736750 3.423540 5.338561 6.998338 42 H 4.941583 2.861129 3.751511 6.230573 5.525943 43 H 4.949067 5.360527 7.157288 5.826012 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334223 6.884740 8.582903 6.862459 4.839425 46 H 4.577720 5.205606 6.170088 4.620167 3.725581 47 H 8.291227 8.760355 10.408984 8.610917 6.866592 48 H 7.057960 7.533714 8.547097 6.969697 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400280 4.187312 6.864869 4.128048 4.807188 22 C 6.649517 7.246366 1.368321 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908624 7.745530 1.475053 9.256215 9.116745 25 C 4.532542 4.156460 7.381293 5.129667 4.788948 26 C 9.123755 9.106418 2.508175 10.485429 10.473448 27 C 8.096034 7.515080 2.483990 9.392797 8.887788 28 C 10.319319 10.100448 3.778964 11.672533 11.479001 29 C 9.419325 8.686436 3.763419 10.697810 10.046575 30 C 10.451208 9.912551 4.266726 11.768528 11.285608 31 C 11.805139 11.138220 5.704768 13.107076 12.500006 32 H 2.765454 3.843351 4.315226 3.984447 4.807866 33 H 4.122917 4.471169 3.654322 5.449174 5.722864 34 H 2.942332 4.211023 4.673925 4.230573 5.211021 35 H 4.556161 3.776740 4.068854 5.573192 4.937094 36 H 3.387594 2.956003 5.334731 4.162754 3.802220 37 H 4.577960 4.587846 4.291161 5.535416 5.539268 38 H 3.963752 2.855141 4.915686 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333109 4.694764 7.089098 3.995696 5.206075 43 H 7.564735 8.281330 2.213397 8.911507 9.543470 44 H 5.406875 4.676019 8.122758 5.876328 5.191868 45 H 9.247609 9.498328 2.735500 10.612420 10.840042 46 H 7.326569 6.549356 2.672384 8.578572 7.911233 47 H 11.255776 11.134134 4.655524 12.617842 12.511313 48 H 9.758319 8.770112 4.633547 10.981270 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757431 8.824175 0.000000 24 C 7.927879 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218980 8.157911 0.000000 26 C 9.012350 3.023580 11.071413 1.401236 9.323930 27 C 8.091316 3.766462 9.712856 1.400757 7.972855 28 C 10.087387 4.405308 12.173986 2.421843 10.196559 29 C 9.271203 4.947949 10.947644 2.421762 8.973059 30 C 10.203563 5.203664 12.117463 2.791818 10.036435 31 C 11.465298 6.617546 13.394552 4.229876 11.154561 32 H 4.770394 4.231080 4.835996 5.697104 5.925030 33 H 3.246455 3.814683 6.102481 4.684896 3.888325 34 H 2.643254 4.438599 5.189350 5.964096 4.134463 35 H 6.320719 4.867873 5.699446 4.860006 6.509970 36 H 5.985849 5.798785 4.305963 6.373701 6.460863 37 H 6.875738 4.679302 5.931984 5.331544 7.535598 38 H 3.771418 5.620938 5.059966 5.619231 3.252221 39 H 4.683146 7.216723 3.372613 7.354127 4.242479 40 H 4.579187 8.521092 2.162894 9.984520 5.827210 41 H 5.644800 9.388120 2.141289 9.781826 5.304576 42 H 1.081180 6.856182 4.882335 8.266408 3.151920 43 H 7.552454 1.079888 9.794429 2.941804 8.485312 44 H 3.135258 8.549832 5.752525 8.770815 1.080467 45 H 9.158564 2.728234 11.316551 2.161789 9.692172 46 H 7.445015 4.029839 8.801542 2.146367 7.210176 47 H 10.962596 5.069663 13.168887 3.406335 11.134017 48 H 9.599447 5.890128 11.099445 3.406529 9.075883 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151113 8.075783 7.530090 8.391202 33 H 5.786702 4.960684 6.884728 6.204565 7.063405 34 H 6.995808 6.429946 8.227360 7.750864 8.559083 35 H 6.180088 4.658321 7.120034 5.841409 6.973968 36 H 7.649633 6.346197 8.706519 7.581270 8.675803 37 H 6.462061 5.534702 7.555411 6.775266 7.690941 38 H 6.958623 5.260788 7.820179 6.349974 7.554605 39 H 8.744969 6.944583 9.631069 8.024002 9.310149 40 H 11.155498 10.227875 12.390986 11.559718 12.575291 41 H 11.163003 9.422676 12.094964 10.502522 11.794155 42 H 9.281080 8.591514 10.435903 9.826222 10.682598 43 H 2.917284 4.303899 4.247985 5.302277 5.277670 44 H 9.943469 8.441731 10.715198 9.332813 10.435054 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388699 3.331486 0.000000 34 H 9.937568 2.564117 1.782712 0.000000 35 H 8.222560 3.061683 4.264267 4.697651 0.000000 36 H 9.960134 2.503629 4.746089 4.523807 1.777639 37 H 9.003550 2.488679 4.907939 4.832003 1.774801 38 H 8.734639 4.038609 2.564732 3.506023 3.447964 39 H 10.467105 4.296942 4.513389 4.671072 3.444025 40 H 13.940328 4.520142 6.127556 4.696904 6.459978 41 H 12.944513 5.781684 6.577702 6.218658 5.487900 42 H 11.991122 4.678807 3.637616 2.535337 6.706586 43 H 6.619899 5.167466 4.629958 5.200453 5.930455 44 H 11.464929 6.865115 4.777785 5.186223 7.124155 45 H 4.587563 6.826795 5.993626 7.001246 6.635656 46 H 4.601497 5.589850 4.455303 5.929063 3.817706 47 H 2.673790 8.951761 7.780646 9.068282 8.134841 48 H 2.673132 8.066149 6.689180 8.290308 6.069955 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960506 4.799587 0.000000 39 H 3.088044 4.628124 2.393979 0.000000 40 H 4.983747 6.205699 5.989703 4.955669 0.000000 41 H 4.457551 6.227714 4.728976 2.502537 4.297242 42 H 6.207364 6.992189 4.582395 5.347795 4.209580 43 H 6.843342 5.656721 6.599119 8.271679 9.361417 44 H 7.147119 8.296639 3.769570 4.604000 6.602425 45 H 7.949973 6.661681 7.480010 9.249012 11.194646 46 H 5.529112 4.944694 4.338171 5.922141 9.465301 47 H 9.687184 8.461115 8.854998 10.690897 13.299185 48 H 7.836222 7.198917 6.441438 8.002398 11.899765 41 42 43 44 45 41 H 0.000000 42 H 6.129727 0.000000 43 H 10.430332 7.506891 0.000000 44 H 5.508108 4.168238 9.338743 0.000000 45 H 11.601070 9.305391 2.268915 10.391010 0.000000 46 H 8.400473 8.012627 4.772806 7.647558 4.294946 47 H 13.148243 11.264324 4.704702 11.663089 2.461867 48 H 10.447018 10.245161 6.322055 9.320968 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870610403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2431 727. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000617 -0.000003135 -0.000001990 2 9 0.000000396 -0.000002425 -0.000000318 3 9 -0.000000199 0.000001264 0.000000240 4 8 -0.000000270 0.000001423 0.000000630 5 7 0.000000022 -0.000001105 0.000003104 6 7 0.000000103 -0.000000188 -0.000001494 7 7 -0.000000235 0.000000157 0.000003772 8 7 -0.000000099 -0.000001292 0.000005078 9 7 -0.000000394 0.000002743 -0.000000591 10 6 -0.000000023 -0.000000026 0.000000189 11 6 0.000000146 -0.000000441 -0.000001617 12 6 0.000000095 -0.000001408 0.000001394 13 6 -0.000000064 0.000000363 0.000000118 14 6 0.000000016 0.000001009 -0.000002807 15 6 0.000000307 -0.000001098 -0.000001563 16 6 0.000000086 -0.000000890 -0.000000094 17 6 -0.000000286 0.000001925 0.000000523 18 6 0.000000122 -0.000001137 -0.000001588 19 6 0.000000166 -0.000000614 -0.000000004 20 6 -0.000000410 0.000002247 0.000000489 21 6 0.000000060 -0.000002025 0.000003667 22 6 0.000000566 -0.000002800 -0.000001680 23 6 -0.000000188 0.000000982 0.000000171 24 6 0.000000186 -0.000000305 -0.000001335 25 6 -0.000000413 0.000000195 0.000005179 26 6 0.000000405 -0.000001106 -0.000001655 27 6 -0.000000137 0.000001352 -0.000000945 28 6 0.000000132 -0.000000330 -0.000001597 29 6 -0.000000160 0.000002117 -0.000000535 30 6 -0.000000106 0.000001286 -0.000001000 31 6 -0.000000440 0.000002076 -0.000000660 32 1 0.000000367 -0.000001422 -0.000002017 33 1 0.000000126 -0.000001429 0.000001556 34 1 0.000000364 -0.000002570 0.000000934 35 1 -0.000000164 0.000002010 -0.000002394 36 1 -0.000000051 0.000001490 -0.000002793 37 1 0.000000142 0.000000670 -0.000004046 38 1 -0.000000363 0.000001540 0.000001822 39 1 -0.000000490 0.000002909 0.000000668 40 1 0.000000255 -0.000001611 -0.000000276 41 1 -0.000000588 0.000003477 0.000000688 42 1 0.000000310 -0.000003110 0.000003232 43 1 0.000000708 -0.000003743 -0.000001876 44 1 -0.000000524 0.000001028 0.000006039 45 1 0.000000490 -0.000002398 -0.000002123 46 1 -0.000000290 0.000001966 -0.000000546 47 1 0.000000242 -0.000001005 -0.000001764 48 1 -0.000000538 0.000003383 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006039 RMS 0.000001655 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 0.000000028 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 1.36D-12 DEPred=-9.32D-12 R=-1.46D-01 Trust test=-1.46D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.09935874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 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0.02161 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00652 -0.00000 0.00000 -0.00000 -0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.373755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554398 2.612625 2 9 0 -3.554106 -0.918744 1.742609 3 9 0 -6.940543 -0.985291 -1.485647 4 8 0 -0.784114 0.303302 -1.225329 5 7 0 -2.199468 2.004271 0.782233 6 7 0 1.568149 -1.038737 0.239121 7 7 0 -1.991287 2.741561 -0.328092 8 7 0 -3.824349 3.467296 0.764408 9 7 0 8.693693 0.786801 -1.728497 10 6 0 -1.506139 -0.181087 -0.119022 11 6 0 -0.868131 -1.540060 0.288640 12 6 0 -1.384161 0.833184 1.043648 13 6 0 -2.976525 -0.398004 -0.489639 14 6 0 -0.782423 -2.491880 -0.907136 15 6 0 0.497502 -1.352349 0.898684 16 6 0 -3.934370 -0.761367 0.455053 17 6 0 -3.421655 -0.240919 -1.802849 18 6 0 2.667399 -0.934169 1.067761 19 6 0 -5.270292 -0.964687 0.156692 20 6 0 -4.753940 -0.436113 -2.156028 21 6 0 -3.301365 2.439533 1.411858 22 6 0 2.413735 -1.176023 2.390435 23 6 0 -5.653379 -0.794686 -1.165170 24 6 0 3.971997 -0.574262 0.481013 25 6 0 -2.989393 3.607825 -0.294035 26 6 0 5.156448 -0.667343 1.223895 27 6 0 4.031432 -0.129751 -0.846013 28 6 0 6.373275 -0.316141 0.661449 29 6 0 5.243942 0.222448 -1.419604 30 6 0 6.418298 0.131043 -0.664588 31 6 0 7.678714 0.494292 -1.254006 32 1 0 -1.521195 -1.971801 1.054359 33 1 0 -0.339204 1.142135 1.125805 34 1 0 -1.713619 0.407254 1.991251 35 1 0 -0.121856 -2.073028 -1.666947 36 1 0 -1.771675 -2.650005 -1.342609 37 1 0 -0.383973 -3.456956 -0.587153 38 1 0 -1.023637 1.239216 -1.344009 39 1 0 -2.696362 0.033112 -2.559919 40 1 0 -5.980226 -1.242336 0.925498 41 1 0 -5.096632 -0.315168 -3.176442 42 1 0 -3.668938 1.986833 2.322299 43 1 0 3.092686 -1.145351 3.229626 44 1 0 -3.111381 4.364560 -1.055533 45 1 0 5.134155 -1.028198 2.246420 46 1 0 3.113979 -0.062365 -1.418634 47 1 0 7.288016 -0.391322 1.238421 48 1 0 5.287280 0.568692 -2.446124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533270 4.239683 6.295226 0.000000 5 N 4.974408 3.361753 6.046368 2.987780 0.000000 6 N 2.561299 5.339698 8.681908 3.078770 4.873377 7 N 5.886125 4.486429 6.302738 2.864858 1.348984 8 N 7.043146 4.501917 5.882087 4.817981 2.186549 9 N 9.345890 12.843911 15.736221 9.503461 11.244864 10 C 3.802853 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350595 2.386870 3.818164 12 C 3.569209 2.875146 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144651 6.366077 2.813235 5.007730 15 C 1.744948 4.161220 7.819481 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635557 18 C 2.535282 6.258018 9.941583 4.324643 5.692306 19 C 6.533479 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818018 3.383977 5.776554 4.225493 1.341662 22 C 1.715563 6.008411 10.127335 5.048603 5.829428 23 C 7.477916 3.588525 1.340086 4.991887 4.853457 24 C 3.981456 7.638883 11.095956 5.128578 6.695263 25 C 7.008528 4.995663 6.174808 4.080495 2.086557 26 C 4.699586 8.729606 12.400803 6.498548 7.838500 27 C 4.972450 8.053811 11.023853 4.849835 6.784494 28 C 6.074762 10.004246 13.502428 7.427776 8.882051 29 C 6.290034 9.418469 12.244373 6.031727 7.964128 30 C 6.756561 10.312395 13.430524 7.226260 8.936899 31 C 8.190392 11.711218 14.695765 8.465031 10.198273 32 H 2.790081 2.390679 6.065820 3.303992 4.042679 33 H 3.267984 3.868238 7.411026 2.535629 2.078918 34 H 3.213943 2.281992 6.430299 3.349802 2.061125 35 H 4.399205 4.973710 6.907282 2.506104 5.190310 36 H 4.819700 3.961426 5.432212 3.116257 5.134223 37 H 3.893084 4.681886 7.064350 3.834961 5.915762 38 H 5.159808 4.537321 6.322838 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911822 40 H 6.950555 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674321 2.965063 5.834156 4.872592 2.128720 43 H 2.451874 6.814868 11.087160 6.080691 6.626971 44 H 7.964934 5.994907 6.593057 4.683890 3.127289 45 H 4.425599 8.703544 12.638374 6.989409 8.069804 46 H 4.903150 7.429011 10.097015 3.919975 6.111262 47 H 6.776312 10.866646 14.499146 8.468285 9.795883 48 H 7.116030 9.895861 12.363537 6.198596 8.278561 6 7 8 9 10 6 N 0.000000 7 N 5.223214 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614295 10.952215 13.042278 0.000000 10 C 3.211709 2.970009 4.411943 10.371297 0.000000 11 C 2.487817 4.469242 5.834312 10.045477 1.555651 12 C 3.587128 2.427380 3.601533 10.452276 1.547717 13 C 4.647116 3.294489 4.151142 11.795444 1.531810 14 C 2.991775 5.402365 6.896314 10.060873 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513735 4.081592 4.241391 12.908629 2.561756 17 C 5.450165 3.621609 4.528116 12.159087 2.551089 18 C 1.380554 6.096126 7.849058 6.862727 4.403863 19 C 6.839338 4.972240 4.701334 14.199103 3.854723 20 C 6.787393 4.590340 4.962831 13.509890 3.842218 21 C 6.098019 2.198852 1.322498 12.508987 3.526199 22 C 2.315602 6.491693 7.944688 7.762483 4.759484 23 C 7.360846 5.159134 5.023257 14.444961 4.320940 24 C 2.460231 6.870960 8.786212 5.387842 5.524908 25 C 6.530389 1.322039 1.355434 12.104146 4.072656 26 C 3.739466 8.069659 9.897529 4.831486 6.813952 27 C 2.841045 6.692221 8.788942 4.832755 5.585324 28 C 4.877474 8.960728 10.877341 3.508940 7.919126 29 C 4.225330 7.738596 9.875872 3.509230 6.886069 30 C 5.070406 8.811875 10.866666 2.596025 7.949325 31 C 6.474458 9.970779 12.051274 1.157967 9.279324 32 H 3.328553 4.934363 5.913744 10.940663 2.140959 33 H 3.029918 2.720544 4.205142 9.479796 2.159224 34 H 3.991347 3.302339 3.914611 11.058604 2.200556 35 H 2.749358 5.335501 7.093316 9.268026 2.809226 36 H 4.031436 5.490579 6.787810 11.022000 2.768254 37 H 3.215788 6.408759 7.849087 10.085443 3.494241 38 H 3.796410 2.055596 4.153763 9.735451 1.936663 39 H 5.212441 3.579649 4.910919 11.445203 2.724057 40 H 7.582250 5.775341 5.182122 15.049418 4.715371 41 H 7.523890 5.205753 5.608568 13.909851 4.717778 42 H 6.396935 3.226252 2.154750 13.064596 3.916328 43 H 3.358377 7.322037 8.671747 7.725767 5.769960 44 H 7.264279 2.101882 2.150719 12.353664 4.910883 45 H 4.092158 8.462335 10.132157 5.636000 7.099747 46 H 2.468004 5.925793 8.084836 5.652460 4.800894 47 H 5.842484 9.918386 11.772777 3.488052 8.900787 48 H 4.860690 7.885744 10.086189 3.488009 7.219981 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547193 3.661642 1.395470 3.582551 4.888082 18 C 3.670709 4.420323 5.879357 4.269421 2.216284 19 C 4.441564 4.372762 2.449539 4.858499 5.828231 20 C 4.721717 4.817100 2.436700 4.643151 6.143972 21 C 4.797855 2.528162 3.431155 6.003468 5.391948 22 C 3.914168 4.502751 6.160766 4.777120 2.434823 23 C 5.056455 5.074944 2.789130 5.164616 6.511821 24 C 4.939293 5.566497 7.018204 5.311189 3.584966 25 C 5.598213 3.473441 4.010622 6.515597 6.179348 26 C 6.158887 6.712946 8.315888 6.568137 4.720252 27 C 5.223229 5.816074 7.022138 5.362517 4.126424 28 C 7.353566 7.851423 9.420747 7.641879 5.971157 29 C 6.586499 7.097348 8.296135 6.629274 5.512090 30 C 7.536131 8.018069 9.411333 7.667394 6.300801 31 C 8.920028 9.355734 10.719820 8.979330 7.721007 32 H 1.095088 2.808351 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897963 4.203897 3.029680 35 H 2.159930 4.169749 3.512961 1.090458 2.735954 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687788 3.764322 3.749633 39 H 3.732504 3.917612 2.133169 3.573575 4.907362 40 H 5.160208 5.044359 3.426037 5.651288 6.478717 41 H 5.602443 5.736751 3.423540 5.338560 6.998337 42 H 4.941585 2.861129 3.751516 6.230576 5.525942 43 H 4.949067 5.360528 7.157289 5.826011 3.494441 44 H 6.457826 4.456508 4.797962 7.242709 7.037475 45 H 6.334219 6.884754 8.582906 6.862446 4.839423 46 H 4.577725 5.205584 6.170083 4.620186 3.725583 47 H 8.291225 8.760365 10.408988 8.610908 6.866591 48 H 7.057964 7.533697 8.547093 6.969712 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400284 4.187319 6.864868 4.128054 4.807195 22 C 6.649518 7.246367 1.368321 8.004908 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908624 7.745530 1.475054 9.256215 9.116745 25 C 4.532544 4.156465 7.381293 5.129671 4.788954 26 C 9.123757 9.106419 2.508175 10.485430 10.473449 27 C 8.096031 7.515078 2.483990 9.392795 8.887787 28 C 10.319321 10.100450 3.778964 11.672534 11.479002 29 C 9.419323 8.686435 3.763419 10.697809 10.046575 30 C 10.451207 9.912551 4.266726 11.768528 11.285608 31 C 11.805138 11.138220 5.704768 13.107076 12.500007 32 H 2.765454 3.843350 4.315226 3.984447 4.807865 33 H 4.122917 4.471169 3.654322 5.449174 5.722865 34 H 2.942332 4.211023 4.673924 4.230573 5.211021 35 H 4.556161 3.776740 4.068854 5.573192 4.937093 36 H 3.387594 2.956002 5.334731 4.162754 3.802219 37 H 4.577960 4.587845 4.291161 5.535416 5.539266 38 H 3.963752 2.855141 4.915688 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333116 4.694771 7.089096 3.995704 5.206083 43 H 7.564736 8.281331 2.213397 8.911508 9.543470 44 H 5.406876 4.676023 8.122759 5.876331 5.191874 45 H 9.247613 9.498330 2.735500 10.612422 10.840042 46 H 7.326564 6.549353 2.672384 8.578569 7.911232 47 H 11.255778 11.134137 4.655524 12.617844 12.511314 48 H 9.758316 8.770110 4.633547 10.981267 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757438 8.824175 0.000000 24 C 7.927877 2.536964 9.767618 0.000000 25 C 2.091005 7.699700 5.218985 8.157910 0.000000 26 C 9.012359 3.023581 11.071414 1.401236 9.323942 27 C 8.091299 3.766460 9.712855 1.400757 7.972838 28 C 10.087394 4.405309 12.173987 2.421843 10.196569 29 C 9.271187 4.947947 10.947643 2.421762 8.973042 30 C 10.203558 5.203663 12.117464 2.791817 10.036432 31 C 11.465292 6.617545 13.394553 4.229875 11.154556 32 H 4.770396 4.231079 4.835995 5.697104 5.925032 33 H 3.246454 3.814685 6.102482 4.684894 3.888325 34 H 2.643254 4.438600 5.189350 5.964095 4.134463 35 H 6.320722 4.867873 5.699446 4.860006 6.509973 36 H 5.985853 5.798784 4.305962 6.373702 6.460865 37 H 6.875740 4.679301 5.931983 5.331545 7.535600 38 H 3.771420 5.620941 5.059966 5.619232 3.252222 39 H 4.683151 7.216724 3.372613 7.354127 4.242484 40 H 4.579193 8.521092 2.162894 9.984519 5.827213 41 H 5.644808 9.388120 2.141289 9.781827 5.304583 42 H 1.081180 6.856181 4.882344 8.266404 3.151920 43 H 7.552454 1.079888 9.794429 2.941803 8.485314 44 H 3.135258 8.549835 5.752530 8.770814 1.080467 45 H 9.158583 2.728236 11.316552 2.161789 9.692195 46 H 7.444986 4.029836 8.801540 2.146367 7.210144 47 H 10.962609 5.069665 13.168889 3.406334 11.134035 48 H 9.599422 5.890126 11.099444 3.406529 9.075854 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721721 3.722707 2.455593 2.455491 1.438058 32 H 6.805973 6.151116 8.075781 7.530092 8.391202 33 H 5.786711 4.960668 6.884735 6.204551 7.063402 34 H 6.995814 6.429935 8.227365 7.750854 8.559080 35 H 6.180082 4.658332 7.120029 5.841419 6.973970 36 H 7.649627 6.346207 8.706514 7.581279 8.675805 37 H 6.462051 5.534718 7.555404 6.775279 7.690944 38 H 6.958631 5.260779 7.820186 6.349967 7.554605 39 H 8.744971 6.944582 9.631070 8.024001 9.310150 40 H 11.155499 10.227873 12.390987 11.559716 12.575290 41 H 11.163003 9.422676 12.094965 10.502522 11.794156 42 H 9.281087 8.591498 10.435908 9.826206 10.682593 43 H 2.917287 4.303896 4.247986 5.302274 5.277668 44 H 9.943482 8.441713 10.715209 9.332795 10.435051 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388695 3.331486 0.000000 34 H 9.937564 2.564117 1.782712 0.000000 35 H 8.222563 3.061683 4.264267 4.697651 0.000000 36 H 9.960136 2.503629 4.746089 4.523807 1.777639 37 H 9.003553 2.488679 4.907939 4.832002 1.774801 38 H 8.734639 4.038609 2.564732 3.506023 3.447964 39 H 10.467105 4.296941 4.513389 4.671072 3.444024 40 H 13.940328 4.520142 6.127556 4.696904 6.459978 41 H 12.944514 5.781683 6.577703 6.218659 5.487899 42 H 11.991115 4.678809 3.637615 2.535337 6.706589 43 H 6.619897 5.167466 4.629960 5.200454 5.930455 44 H 11.464925 6.865116 4.777785 5.186223 7.124158 45 H 4.587563 6.826790 5.993645 7.001260 6.635643 46 H 4.601497 5.589855 4.455274 5.929044 3.817728 47 H 2.673790 8.951758 7.780659 9.068291 8.134832 48 H 2.673132 8.066152 6.689158 8.290293 6.069971 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088042 4.628123 2.393979 0.000000 40 H 4.983747 6.205699 5.989703 4.955669 0.000000 41 H 4.457549 6.227712 4.728975 2.502537 4.297242 42 H 6.207368 6.992191 4.582397 5.347801 4.209588 43 H 6.843342 5.656720 6.599122 8.271680 9.361418 44 H 7.147122 8.296641 3.769572 4.604005 6.602427 45 H 7.949960 6.661661 7.480023 9.249014 11.194648 46 H 5.529130 4.944722 4.338151 5.922138 9.465297 47 H 9.687175 8.461101 8.855008 10.690900 13.299187 48 H 7.836237 7.198939 6.441423 8.002396 11.899762 41 42 43 44 45 41 H 0.000000 42 H 6.129736 0.000000 43 H 10.430333 7.506889 0.000000 44 H 5.508115 4.168238 9.338745 0.000000 45 H 11.601070 9.305408 2.268923 10.391034 0.000000 46 H 8.400472 8.012600 4.772801 7.647524 4.294946 47 H 13.148244 11.264335 4.704704 11.663109 2.461867 48 H 10.447019 10.245137 6.322050 9.320937 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893956 0.0617847 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869014499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 3358 2948. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000584 -0.000003207 -0.000002020 2 9 0.000000407 -0.000002427 -0.000000350 3 9 -0.000000188 0.000001268 0.000000251 4 8 -0.000000249 0.000001440 0.000000623 5 7 0.000000135 -0.000001141 0.000002964 6 7 0.000000294 -0.000000147 -0.000001450 7 7 -0.000000224 0.000000232 0.000003835 8 7 -0.000000158 -0.000001223 0.000005026 9 7 -0.000000392 0.000002743 -0.000000596 10 6 -0.000000035 0.000000008 0.000000212 11 6 0.000000162 -0.000000416 -0.000001634 12 6 0.000000075 -0.000001398 0.000001411 13 6 -0.000000031 0.000000387 0.000000089 14 6 0.000000022 0.000000997 -0.000002808 15 6 0.000000189 -0.000001121 -0.000001459 16 6 0.000000030 -0.000000905 0.000000032 17 6 -0.000000315 0.000001919 0.000000462 18 6 0.000000268 -0.000001141 -0.000001608 19 6 0.000000178 -0.000000616 -0.000000001 20 6 -0.000000440 0.000002242 0.000000514 21 6 0.000000026 -0.000002051 0.000003721 22 6 0.000000590 -0.000002729 -0.000001836 23 6 -0.000000166 0.000000998 0.000000101 24 6 0.000000126 -0.000000305 -0.000001347 25 6 -0.000000374 0.000000081 0.000005161 26 6 0.000000196 -0.000001127 -0.000001704 27 6 -0.000000202 0.000001280 -0.000000750 28 6 0.000000092 -0.000000423 -0.000001244 29 6 -0.000000464 0.000002098 -0.000000696 30 6 -0.000000155 0.000001286 -0.000001018 31 6 -0.000000094 0.000002179 -0.000000813 32 1 0.000000342 -0.000001423 -0.000002002 33 1 0.000000126 -0.000001436 0.000001546 34 1 0.000000361 -0.000002584 0.000000949 35 1 -0.000000157 0.000002018 -0.000002403 36 1 -0.000000053 0.000001492 -0.000002789 37 1 0.000000141 0.000000676 -0.000004043 38 1 -0.000000366 0.000001544 0.000001831 39 1 -0.000000491 0.000002909 0.000000672 40 1 0.000000254 -0.000001612 -0.000000271 41 1 -0.000000581 0.000003482 0.000000702 42 1 0.000000282 -0.000003134 0.000003275 43 1 0.000000690 -0.000003739 -0.000001888 44 1 -0.000000531 0.000001030 0.000006045 45 1 0.000000517 -0.000002350 -0.000002143 46 1 -0.000000229 0.000001937 -0.000000561 47 1 0.000000306 -0.000000964 -0.000001746 48 1 -0.000000497 0.000003374 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006045 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000036 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= 4.05D-11 DEPred=-3.37D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.01758487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 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0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12636 0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95573 -0.00000 0.00000 -0.00004 -0.00004 -2.95577 D90 0.18598 -0.00000 0.00000 -0.00004 -0.00004 0.18594 D91 0.19432 -0.00000 0.00000 -0.00004 -0.00004 0.19428 D92 -2.94716 -0.00000 0.00000 -0.00004 -0.00004 -2.94721 D93 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 0.00000 -0.00000 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0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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 0.000024 0.000004 NO Predicted change in Energy=-1.024233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554411 2.612619 2 9 0 -3.554103 -0.918750 1.742608 3 9 0 -6.940545 -0.985276 -1.485644 4 8 0 -0.784113 0.303307 -1.225328 5 7 0 -2.199465 2.004268 0.782242 6 7 0 1.568149 -1.038739 0.239119 7 7 0 -1.991282 2.741564 -0.328079 8 7 0 -3.824355 3.467283 0.764412 9 7 0 8.693693 0.786803 -1.728497 10 6 0 -1.506138 -0.181087 -0.119022 11 6 0 -0.868131 -1.540062 0.288634 12 6 0 -1.384158 0.833181 1.043652 13 6 0 -2.976524 -0.398000 -0.489639 14 6 0 -0.782423 -2.491876 -0.907146 15 6 0 0.497502 -1.352354 0.898679 16 6 0 -3.934369 -0.761366 0.455053 17 6 0 -3.421656 -0.240908 -1.802847 18 6 0 2.667399 -0.934173 1.067759 19 6 0 -5.270291 -0.964683 0.156693 20 6 0 -4.753942 -0.436098 -2.156025 21 6 0 -3.301369 2.439521 1.411861 22 6 0 2.413735 -1.176034 2.390431 23 6 0 -5.653380 -0.794675 -1.165168 24 6 0 3.971997 -0.574264 0.481012 25 6 0 -2.989394 3.607821 -0.294025 26 6 0 5.156442 -0.667301 1.223909 27 6 0 4.031438 -0.129796 -0.846028 28 6 0 6.373270 -0.316099 0.661463 29 6 0 5.243948 0.222404 -1.419619 30 6 0 6.418298 0.131042 -0.664589 31 6 0 7.678714 0.494293 -1.254006 32 1 0 -1.521195 -1.971806 1.054351 33 1 0 -0.339201 1.142130 1.125807 34 1 0 -1.713614 0.407247 1.991254 35 1 0 -0.121853 -2.073021 -1.666954 36 1 0 -1.771674 -2.649996 -1.342622 37 1 0 -0.383975 -3.456954 -0.587168 38 1 0 -1.023635 1.239222 -1.344003 39 1 0 -2.696364 0.033126 -2.559916 40 1 0 -5.980225 -1.242335 0.925498 41 1 0 -5.096635 -0.315147 -3.176438 42 1 0 -3.668945 1.986815 2.322298 43 1 0 3.092685 -1.145368 3.229623 44 1 0 -3.111382 4.364559 -1.055521 45 1 0 5.134145 -1.028120 2.246446 46 1 0 3.113990 -0.062443 -1.418660 47 1 0 7.288005 -0.391245 1.238447 48 1 0 5.287290 0.568614 -2.446150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442002 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533271 4.239683 6.295226 0.000000 5 N 4.974408 3.361753 6.046365 2.987779 0.000000 6 N 2.561299 5.339696 8.681909 3.078770 4.873376 7 N 5.886125 4.486430 6.302738 2.864858 1.348984 8 N 7.043148 4.501909 5.882064 4.817975 2.186550 9 N 9.345891 12.843909 15.736221 9.503460 11.244862 10 C 3.802853 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818164 12 C 3.569210 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953730 4.144652 6.366080 2.813234 5.007729 15 C 1.744948 4.161218 7.819482 2.982475 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258015 9.941583 4.324643 5.692304 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595014 21 C 5.818019 3.383969 5.776537 4.225488 1.341662 22 C 1.715563 6.008408 10.127334 5.048603 5.829426 23 C 7.477915 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638880 11.095956 5.128578 6.695260 25 C 7.008528 4.995660 6.174796 4.080490 2.086557 26 C 4.699586 8.729598 12.400802 6.498541 7.838477 27 C 4.972452 8.053814 11.023855 4.849843 6.784515 28 C 6.074762 10.004239 13.502427 7.427770 8.882030 29 C 6.290036 9.418472 12.244375 6.031733 7.964146 30 C 6.756562 10.312393 13.430524 7.226259 8.936897 31 C 8.190393 11.711216 14.695765 8.465030 10.198271 32 H 2.790081 2.390678 6.065820 3.303992 4.042680 33 H 3.267987 3.868238 7.411024 2.535628 2.078918 34 H 3.213941 2.281994 6.430300 3.349803 2.061126 35 H 4.399203 4.973711 6.907287 2.506104 5.190310 36 H 4.819701 3.961428 5.432216 3.116254 5.134222 37 H 3.893084 4.681885 7.064352 3.834960 5.915762 38 H 5.159808 4.537321 6.322838 0.973340 2.547310 39 H 6.417861 4.489265 4.494917 2.347515 3.911820 40 H 6.950553 2.580396 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426272 42 H 5.674322 2.965052 5.834134 4.872587 2.128720 43 H 2.451873 6.814864 11.087158 6.080691 6.626970 44 H 7.964935 5.994905 6.593045 4.683885 3.127289 45 H 4.425598 8.703532 12.638373 6.989398 8.069765 46 H 4.903152 7.429020 10.097018 3.919994 6.111306 47 H 6.776311 10.866635 14.499145 8.468275 9.795851 48 H 7.116032 9.895867 12.363539 6.198607 8.278594 6 7 8 9 10 6 N 0.000000 7 N 5.223213 0.000000 8 N 7.046933 2.253966 0.000000 9 N 7.614295 10.952212 13.042281 0.000000 10 C 3.211709 2.970010 4.411937 10.371296 0.000000 11 C 2.487817 4.469242 5.834307 10.045476 1.555651 12 C 3.587126 2.427380 3.601532 10.452274 1.547717 13 C 4.647116 3.294490 4.151129 11.795444 1.531810 14 C 2.991775 5.402365 6.896306 10.060871 2.546498 15 C 1.296017 4.945619 6.474981 8.868799 2.534198 16 C 5.513735 4.081594 4.241377 12.908628 2.561756 17 C 5.450167 3.621609 4.528097 12.159087 2.551089 18 C 1.380554 6.096123 7.849058 6.862727 4.403862 19 C 6.839338 4.972240 4.701316 14.199102 3.854723 20 C 6.787394 4.590339 4.962808 13.509891 3.842218 21 C 6.098018 2.198853 1.322498 12.508990 3.526193 22 C 2.315602 6.491690 7.944690 7.762485 4.759483 23 C 7.360847 5.159134 5.023235 14.444961 4.320940 24 C 2.460230 6.870956 8.786212 5.387842 5.524907 25 C 6.530387 1.322040 1.355434 12.104147 4.072652 26 C 3.739469 8.069633 9.897507 4.831486 6.813945 27 C 2.841041 6.692244 8.788969 4.832756 5.585331 28 C 4.877475 8.960704 10.877322 3.508941 7.919119 29 C 4.225327 7.738615 9.875897 3.509230 6.886074 30 C 5.070406 8.811872 10.866669 2.596025 7.949324 31 C 6.474458 9.970776 12.051277 1.157967 9.279323 32 H 3.328553 4.934364 5.913738 10.940663 2.140959 33 H 3.029916 2.720541 4.205145 9.479794 2.159223 34 H 3.991344 3.302339 3.914612 11.058601 2.200557 35 H 2.749356 5.335502 7.093309 9.268022 2.809227 36 H 4.031436 5.490578 6.787798 11.021996 2.768253 37 H 3.215789 6.408759 7.849079 10.085443 3.494241 38 H 3.796409 2.055596 4.153758 9.735450 1.936663 39 H 5.212443 3.579647 4.910902 11.445204 2.724058 40 H 7.582250 5.775342 5.182106 15.049417 4.715371 41 H 7.523892 5.205751 5.608544 13.909852 4.717778 42 H 6.396934 3.226252 2.154750 13.064600 3.916321 43 H 3.358377 7.322036 8.671751 7.725770 5.769960 44 H 7.264277 2.101882 2.150719 12.353664 4.910879 45 H 4.092164 8.462293 10.132117 5.636000 7.099737 46 H 2.467996 5.925843 8.084887 5.652460 4.800908 47 H 5.842488 9.918350 11.772744 3.488053 8.900778 48 H 4.860685 7.885781 10.086232 3.488010 7.219989 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887598 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845129 4.493056 17 C 3.547194 3.661642 1.395470 3.582554 4.888084 18 C 3.670709 4.420320 5.879357 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858502 5.828231 20 C 4.721718 4.817099 2.436700 4.643155 6.143973 21 C 4.797850 2.528162 3.431144 6.003462 5.391947 22 C 3.914168 4.502749 6.160765 4.777120 2.434822 23 C 5.056456 5.074943 2.789130 5.164619 6.511821 24 C 4.939292 5.566494 7.018203 5.311188 3.584966 25 C 5.598210 3.473441 4.010615 6.515592 6.179347 26 C 6.158890 6.712927 8.315883 6.568149 4.720254 27 C 5.223225 5.816089 7.022142 5.362500 4.126422 28 C 7.353568 7.851407 9.420742 7.641889 5.971159 29 C 6.586495 7.097361 8.296139 6.629259 5.512088 30 C 7.536131 8.018067 9.411332 7.667393 6.300801 31 C 8.920027 9.355732 10.719820 8.979329 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897964 4.203898 3.029679 35 H 2.159930 4.169749 3.512964 1.090458 2.735953 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687789 3.764321 3.749633 39 H 3.732505 3.917611 2.133168 3.573577 4.907364 40 H 5.160208 5.044359 3.426038 5.651291 6.478717 41 H 5.602445 5.736750 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751503 6.230569 5.525941 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457823 4.456508 4.797955 7.242704 7.037474 45 H 6.334227 6.884724 8.582900 6.862470 4.839428 46 H 4.577717 5.205617 6.170092 4.620153 3.725579 47 H 8.291229 8.760341 10.408981 8.610925 6.866593 48 H 7.057957 7.533720 8.547099 6.969688 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767392 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400272 4.187304 6.864867 4.128039 4.807179 22 C 6.649516 7.246367 1.368322 8.004906 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908622 7.745531 1.475054 9.256214 9.116746 25 C 4.532538 4.156454 7.381292 5.129662 4.788941 26 C 9.123752 9.106417 2.508175 10.485426 10.473448 27 C 8.096035 7.515082 2.483990 9.392798 8.887790 28 C 10.319316 10.100448 3.778964 11.672530 11.479001 29 C 9.419326 8.686438 3.763419 10.697811 10.046577 30 C 10.451206 9.912551 4.266727 11.768527 11.285609 31 C 11.805137 11.138221 5.704769 13.107075 12.500008 32 H 2.765453 3.843350 4.315227 3.984446 4.807865 33 H 4.122917 4.471168 3.654319 5.449174 5.722863 34 H 2.942333 4.211024 4.673920 4.230575 5.211022 35 H 4.556164 3.776745 4.068852 5.573196 4.937099 36 H 3.387597 2.956003 5.334731 4.162757 3.802222 37 H 4.577960 4.587847 4.291164 5.535416 5.539269 38 H 3.963752 2.855141 4.915686 5.014317 4.169085 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333100 4.694755 7.089096 3.995685 5.206064 43 H 7.564733 8.281331 2.213397 8.911505 9.543470 44 H 5.406871 4.676012 8.122757 5.876323 5.191861 45 H 9.247605 9.498327 2.735501 10.612417 10.840042 46 H 7.326572 6.549360 2.672384 8.578574 7.911237 47 H 11.255771 11.134133 4.655525 12.617838 12.511313 48 H 9.758321 8.770115 4.633547 10.981271 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757421 8.824174 0.000000 24 C 7.927876 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218973 8.157909 0.000000 26 C 9.012338 3.023579 11.071412 1.401236 9.323917 27 C 8.091323 3.766464 9.712858 1.400757 7.972864 28 C 10.087376 4.405308 12.173985 2.421843 10.196547 29 C 9.271209 4.947950 10.947645 2.421763 8.973066 30 C 10.203560 5.203664 12.117464 2.791818 10.036432 31 C 11.465294 6.617546 13.394553 4.229876 11.154557 32 H 4.770391 4.231080 4.835995 5.697104 5.925028 33 H 3.246457 3.814684 6.102481 4.684890 3.888326 34 H 2.643255 4.438595 5.189351 5.964090 4.134463 35 H 6.320716 4.867871 5.699451 4.860004 6.509969 36 H 5.985844 5.798785 4.305966 6.373701 6.460857 37 H 6.875734 4.679303 5.931984 5.331548 7.535595 38 H 3.771416 5.620940 5.059966 5.619230 3.252218 39 H 4.683138 7.216725 3.372613 7.354128 4.242473 40 H 4.579179 8.521090 2.162894 9.984518 5.827205 41 H 5.644791 9.388121 2.141289 9.781828 5.304569 42 H 1.081180 6.856183 4.882324 8.266405 3.151920 43 H 7.552457 1.079887 9.794428 2.941804 8.485316 44 H 3.135258 8.549834 5.752519 8.770813 1.080467 45 H 9.158545 2.728231 11.316549 2.161789 9.692152 46 H 7.445032 4.029841 8.801544 2.146367 7.210196 47 H 10.962579 5.069662 13.168886 3.406335 11.133999 48 H 9.599459 5.890130 11.099447 3.406529 9.075898 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151112 8.075785 7.530089 8.391202 33 H 5.786688 4.960687 6.884715 6.204566 7.063399 34 H 6.995795 6.429947 8.227348 7.750864 8.559076 35 H 6.180093 4.658312 7.120037 5.841401 6.973967 36 H 7.649638 6.346190 8.706523 7.581264 8.675803 37 H 6.462073 5.534696 7.555422 6.775261 7.690944 38 H 6.958617 5.260794 7.820173 6.349978 7.554603 39 H 8.744970 6.944586 9.631069 8.024005 9.310151 40 H 11.155495 10.227876 12.390983 11.559718 12.575290 41 H 11.163004 9.422679 12.094966 10.502524 11.794157 42 H 9.281069 8.591521 10.435892 9.826227 10.682596 43 H 2.917282 4.303903 4.247984 5.302281 5.277671 44 H 9.943456 8.441741 10.715185 9.332821 10.435051 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388693 3.331488 0.000000 34 H 9.937561 2.564119 1.782712 0.000000 35 H 8.222559 3.061683 4.264265 4.697651 0.000000 36 H 9.960133 2.503630 4.746088 4.523809 1.777639 37 H 9.003553 2.488678 4.907939 4.832003 1.774801 38 H 8.734637 4.038609 2.564730 3.506023 3.447965 39 H 10.467106 4.296941 4.513388 4.671073 3.444030 40 H 13.940327 4.520141 6.127557 4.696906 6.459982 41 H 12.944515 5.781683 6.577701 6.218660 5.487906 42 H 11.991119 4.678803 3.637619 2.535338 6.706583 43 H 6.619900 5.167465 4.629960 5.200450 5.930453 44 H 11.464925 6.865113 4.777785 5.186223 7.124154 45 H 4.587563 6.826799 5.993607 7.001229 6.635664 46 H 4.601497 5.589847 4.455316 5.929071 3.817689 47 H 2.673790 8.951764 7.780630 9.068267 8.134847 48 H 2.673132 8.066146 6.689186 8.290311 6.069944 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799587 0.000000 39 H 3.088042 4.628125 2.393979 0.000000 40 H 4.983751 6.205700 5.989703 4.955669 0.000000 41 H 4.457551 6.227715 4.728976 2.502537 4.297242 42 H 6.207358 6.992184 4.582393 5.347788 4.209569 43 H 6.843342 5.656721 6.599122 8.271681 9.361415 44 H 7.147113 8.296636 3.769568 4.603994 6.602421 45 H 7.949983 6.661700 7.480001 9.249012 11.194642 46 H 5.529098 4.944678 4.338184 5.922145 9.465303 47 H 9.687191 8.461130 8.854989 10.690897 13.299181 48 H 7.836211 7.198907 6.441446 8.002401 11.899767 41 42 43 44 45 41 H 0.000000 42 H 6.129717 0.000000 43 H 10.430333 7.506893 0.000000 44 H 5.508100 4.168238 9.338747 0.000000 45 H 11.601071 9.305373 2.268908 10.390990 0.000000 46 H 8.400476 8.012642 4.772810 7.647579 4.294946 47 H 13.148244 11.264309 4.704699 11.663070 2.461866 48 H 10.447021 10.245171 6.322059 9.320984 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873992981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3320 3002. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000643 -0.000003118 -0.000001865 2 9 0.000000397 -0.000002432 -0.000000276 3 9 -0.000000223 0.000001270 0.000000212 4 8 -0.000000266 0.000001402 0.000000630 5 7 -0.000000154 -0.000001160 0.000003085 6 7 0.000000062 -0.000000220 -0.000001486 7 7 -0.000000295 0.000000214 0.000003823 8 7 -0.000000053 -0.000001310 0.000005117 9 7 -0.000000417 0.000002756 -0.000000567 10 6 -0.000000002 -0.000000009 0.000000141 11 6 0.000000146 -0.000000456 -0.000001592 12 6 0.000000187 -0.000001406 0.000001378 13 6 -0.000000095 0.000000317 0.000000279 14 6 0.000000000 0.000001050 -0.000002770 15 6 0.000000272 -0.000001078 -0.000001751 16 6 0.000000212 -0.000000851 -0.000000237 17 6 -0.000000318 0.000001929 0.000000508 18 6 0.000000261 -0.000001115 -0.000001433 19 6 0.000000036 -0.000000612 -0.000000119 20 6 -0.000000350 0.000002263 0.000000457 21 6 0.000000129 -0.000001938 0.000003692 22 6 0.000000507 -0.000002794 -0.000001791 23 6 -0.000000171 0.000000948 0.000000345 24 6 0.000000049 -0.000000322 -0.000001371 25 6 -0.000000364 0.000000186 0.000005088 26 6 0.000000424 -0.000001110 -0.000001679 27 6 -0.000000080 0.000001370 -0.000000919 28 6 0.000000228 -0.000000258 -0.000001771 29 6 -0.000000121 0.000002120 -0.000000513 30 6 -0.000000246 0.000001230 -0.000000820 31 6 -0.000000355 0.000002061 -0.000000733 32 1 0.000000369 -0.000001432 -0.000002023 33 1 0.000000131 -0.000001418 0.000001598 34 1 0.000000337 -0.000002590 0.000000925 35 1 -0.000000162 0.000002007 -0.000002409 36 1 -0.000000061 0.000001482 -0.000002800 37 1 0.000000156 0.000000651 -0.000004050 38 1 -0.000000351 0.000001541 0.000001818 39 1 -0.000000490 0.000002908 0.000000658 40 1 0.000000284 -0.000001609 -0.000000268 41 1 -0.000000591 0.000003476 0.000000687 42 1 0.000000300 -0.000003147 0.000003207 43 1 0.000000707 -0.000003742 -0.000001877 44 1 -0.000000535 0.000001026 0.000006055 45 1 0.000000488 -0.000002421 -0.000002083 46 1 -0.000000308 0.000001967 -0.000000557 47 1 0.000000210 -0.000001003 -0.000001776 48 1 -0.000000528 0.000003380 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001655 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 0.000000036 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= -3.05D-11 DEPred=-1.02D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.80230071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 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 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.468187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554398 2.612625 2 9 0 -3.554106 -0.918745 1.742609 3 9 0 -6.940543 -0.985290 -1.485648 4 8 0 -0.784113 0.303303 -1.225329 5 7 0 -2.199468 2.004271 0.782234 6 7 0 1.568149 -1.038737 0.239121 7 7 0 -1.991286 2.741562 -0.328090 8 7 0 -3.824351 3.467294 0.764408 9 7 0 8.693693 0.786800 -1.728498 10 6 0 -1.506139 -0.181087 -0.119022 11 6 0 -0.868131 -1.540060 0.288640 12 6 0 -1.384161 0.833184 1.043648 13 6 0 -2.976524 -0.398003 -0.489639 14 6 0 -0.782423 -2.491879 -0.907136 15 6 0 0.497502 -1.352349 0.898684 16 6 0 -3.934370 -0.761367 0.455053 17 6 0 -3.421655 -0.240918 -1.802849 18 6 0 2.667399 -0.934169 1.067761 19 6 0 -5.270292 -0.964687 0.156691 20 6 0 -4.753940 -0.436111 -2.156028 21 6 0 -3.301366 2.439531 1.411858 22 6 0 2.413735 -1.176023 2.390435 23 6 0 -5.653378 -0.794685 -1.165170 24 6 0 3.971997 -0.574262 0.481013 25 6 0 -2.989394 3.607825 -0.294034 26 6 0 5.156448 -0.667339 1.223896 27 6 0 4.031433 -0.129755 -0.846015 28 6 0 6.373275 -0.316138 0.661450 29 6 0 5.243942 0.222444 -1.419605 30 6 0 6.418298 0.131042 -0.664589 31 6 0 7.678714 0.494291 -1.254007 32 1 0 -1.521194 -1.971801 1.054359 33 1 0 -0.339204 1.142135 1.125805 34 1 0 -1.713619 0.407254 1.991252 35 1 0 -0.121855 -2.073027 -1.666947 36 1 0 -1.771675 -2.650004 -1.342610 37 1 0 -0.383973 -3.456956 -0.587154 38 1 0 -1.023637 1.239217 -1.344008 39 1 0 -2.696362 0.033114 -2.559918 40 1 0 -5.980226 -1.242336 0.925497 41 1 0 -5.096632 -0.315165 -3.176442 42 1 0 -3.668940 1.986830 2.322298 43 1 0 3.092686 -1.145352 3.229626 44 1 0 -3.111382 4.364560 -1.055532 45 1 0 5.134154 -1.028191 2.246422 46 1 0 3.113980 -0.062372 -1.418636 47 1 0 7.288015 -0.391316 1.238423 48 1 0 5.287281 0.568684 -2.446126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533270 4.239684 6.295226 0.000000 5 N 4.974407 3.361753 6.046367 2.987780 0.000000 6 N 2.561299 5.339698 8.681908 3.078770 4.873377 7 N 5.886125 4.486429 6.302738 2.864858 1.348984 8 N 7.043146 4.501916 5.882083 4.817980 2.186549 9 N 9.345890 12.843911 15.736220 9.503461 11.244864 10 C 3.802853 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350595 2.386870 3.818165 12 C 3.569209 2.875146 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953730 4.144651 6.366077 2.813235 5.007730 15 C 1.744948 4.161220 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258018 9.941583 4.324643 5.692306 19 C 6.533479 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818018 3.383976 5.776551 4.225493 1.341662 22 C 1.715563 6.008411 10.127336 5.048603 5.829428 23 C 7.477916 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638883 11.095956 5.128578 6.695263 25 C 7.008527 4.995663 6.174806 4.080494 2.086557 26 C 4.699586 8.729606 12.400803 6.498547 7.838499 27 C 4.972450 8.053811 11.023853 4.849835 6.784496 28 C 6.074763 10.004246 13.502428 7.427776 8.882050 29 C 6.290035 9.418470 12.244373 6.031728 7.964130 30 C 6.756561 10.312396 13.430524 7.226260 8.936899 31 C 8.190392 11.711218 14.695764 8.465031 10.198274 32 H 2.790081 2.390679 6.065821 3.303992 4.042679 33 H 3.267984 3.868238 7.411025 2.535629 2.078918 34 H 3.213942 2.281992 6.430299 3.349803 2.061125 35 H 4.399205 4.973710 6.907282 2.506104 5.190311 36 H 4.819701 3.961426 5.432213 3.116257 5.134223 37 H 3.893084 4.681886 7.064350 3.834961 5.915762 38 H 5.159808 4.537321 6.322838 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911822 40 H 6.950556 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674321 2.965061 5.834152 4.872591 2.128720 43 H 2.451874 6.814868 11.087160 6.080691 6.626971 44 H 7.964934 5.994907 6.593055 4.683889 3.127289 45 H 4.425599 8.703544 12.638374 6.989408 8.069801 46 H 4.903150 7.429012 10.097015 3.919977 6.111266 47 H 6.776312 10.866646 14.499146 8.468284 9.795881 48 H 7.116030 9.895862 12.363537 6.198597 8.278565 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614295 10.952215 13.042279 0.000000 10 C 3.211709 2.970009 4.411943 10.371297 0.000000 11 C 2.487817 4.469242 5.834312 10.045476 1.555651 12 C 3.587128 2.427380 3.601532 10.452277 1.547717 13 C 4.647116 3.294490 4.151140 11.795444 1.531810 14 C 2.991775 5.402366 6.896313 10.060872 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513736 4.081593 4.241389 12.908629 2.561756 17 C 5.450165 3.621610 4.528113 12.159087 2.551089 18 C 1.380554 6.096126 7.849058 6.862727 4.403863 19 C 6.839339 4.972240 4.701331 14.199103 3.854723 20 C 6.787393 4.590340 4.962827 13.509890 3.842218 21 C 6.098019 2.198852 1.322498 12.508989 3.526198 22 C 2.315602 6.491692 7.944689 7.762484 4.759484 23 C 7.360846 5.159134 5.023254 14.444961 4.320940 24 C 2.460231 6.870960 8.786213 5.387842 5.524908 25 C 6.530389 1.322040 1.355434 12.104147 4.072656 26 C 3.739466 8.069658 9.897528 4.831486 6.813952 27 C 2.841045 6.692223 8.788945 4.832755 5.585325 28 C 4.877474 8.960726 10.877340 3.508940 7.919125 29 C 4.225329 7.738598 9.875875 3.509230 6.886070 30 C 5.070406 8.811876 10.866667 2.596025 7.949325 31 C 6.474458 9.970780 12.051275 1.157967 9.279324 32 H 3.328553 4.934364 5.913743 10.940663 2.140959 33 H 3.029919 2.720543 4.205142 9.479797 2.159224 34 H 3.991347 3.302339 3.914612 11.058605 2.200556 35 H 2.749358 5.335502 7.093315 9.268025 2.809226 36 H 4.031436 5.490580 6.787808 11.021999 2.768254 37 H 3.215788 6.408759 7.849086 10.085442 3.494241 38 H 3.796410 2.055596 4.153763 9.735451 1.936663 39 H 5.212441 3.579649 4.910916 11.445202 2.724057 40 H 7.582251 5.775341 5.182120 15.049418 4.715371 41 H 7.523890 5.205753 5.608564 13.909850 4.717778 42 H 6.396936 3.226252 2.154750 13.064598 3.916327 43 H 3.358377 7.322037 8.671748 7.725767 5.769960 44 H 7.264279 2.101882 2.150719 12.353665 4.910882 45 H 4.092158 8.462331 10.132155 5.636000 7.099747 46 H 2.468004 5.925798 8.084841 5.652460 4.800895 47 H 5.842485 9.918383 11.772775 3.488052 8.900787 48 H 4.860690 7.885748 10.086194 3.488009 7.219981 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547194 3.661642 1.395470 3.582552 4.888083 18 C 3.670709 4.420323 5.879357 4.269421 2.216284 19 C 4.441564 4.372762 2.449539 4.858499 5.828232 20 C 4.721717 4.817100 2.436700 4.643152 6.143972 21 C 4.797854 2.528162 3.431154 6.003467 5.391948 22 C 3.914168 4.502751 6.160766 4.777120 2.434823 23 C 5.056456 5.074944 2.789130 5.164616 6.511821 24 C 4.939293 5.566497 7.018204 5.311188 3.584966 25 C 5.598213 3.473441 4.010621 6.515597 6.179348 26 C 6.158888 6.712945 8.315888 6.568138 4.720252 27 C 5.223229 5.816075 7.022138 5.362515 4.126424 28 C 7.353566 7.851422 9.420746 7.641880 5.971158 29 C 6.586498 7.097350 8.296135 6.629272 5.512089 30 C 7.536131 8.018070 9.411333 7.667394 6.300801 31 C 8.920028 9.355734 10.719820 8.979330 7.721007 32 H 1.095088 2.808351 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897963 4.203897 3.029680 35 H 2.159931 4.169749 3.512961 1.090458 2.735954 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687788 3.764322 3.749633 39 H 3.732504 3.917611 2.133169 3.573575 4.907362 40 H 5.160208 5.044359 3.426037 5.651288 6.478718 41 H 5.602444 5.736750 3.423540 5.338561 6.998338 42 H 4.941584 2.861129 3.751514 6.230575 5.525942 43 H 4.949067 5.360528 7.157289 5.826011 3.494441 44 H 6.457826 4.456508 4.797961 7.242709 7.037475 45 H 6.334220 6.884752 8.582906 6.862448 4.839423 46 H 4.577724 5.205587 6.170083 4.620183 3.725583 47 H 8.291225 8.760364 10.408987 8.610909 6.866591 48 H 7.057963 7.533699 8.547093 6.969709 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400282 4.187316 6.864868 4.128051 4.807193 22 C 6.649518 7.246367 1.368321 8.004908 8.520174 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908624 7.745530 1.475054 9.256215 9.116745 25 C 4.532543 4.156464 7.381293 5.129669 4.788952 26 C 9.123757 9.106419 2.508175 10.485430 10.473449 27 C 8.096032 7.515078 2.483990 9.392796 8.887787 28 C 10.319321 10.100450 3.778964 11.672534 11.479002 29 C 9.419323 8.686435 3.763419 10.697809 10.046574 30 C 10.451207 9.912551 4.266726 11.768528 11.285608 31 C 11.805138 11.138220 5.704768 13.107076 12.500006 32 H 2.765454 3.843351 4.315226 3.984447 4.807865 33 H 4.122917 4.471169 3.654322 5.449174 5.722864 34 H 2.942332 4.211023 4.673924 4.230574 5.211021 35 H 4.556161 3.776741 4.068854 5.573193 4.937094 36 H 3.387594 2.956003 5.334731 4.162754 3.802219 37 H 4.577960 4.587846 4.291162 5.535416 5.539267 38 H 3.963751 2.855140 4.915687 5.014316 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333113 4.694768 7.089097 3.995701 5.206080 43 H 7.564736 8.281331 2.213397 8.911508 9.543470 44 H 5.406876 4.676022 8.122759 5.876330 5.191872 45 H 9.247612 9.498330 2.735500 10.612422 10.840042 46 H 7.326564 6.549353 2.672384 8.578569 7.911232 47 H 11.255778 11.134136 4.655524 12.617843 12.511314 48 H 9.758316 8.770110 4.633547 10.981267 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757435 8.824175 0.000000 24 C 7.927877 2.536964 9.767618 0.000000 25 C 2.091005 7.699700 5.218983 8.157911 0.000000 26 C 9.012358 3.023581 11.071414 1.401236 9.323941 27 C 8.091302 3.766461 9.712855 1.400757 7.972841 28 C 10.087394 4.405309 12.173986 2.421843 10.196568 29 C 9.271190 4.947948 10.947643 2.421762 8.973045 30 C 10.203559 5.203663 12.117463 2.791817 10.036433 31 C 11.465293 6.617545 13.394552 4.229875 11.154557 32 H 4.770395 4.231080 4.835996 5.697104 5.925031 33 H 3.246455 3.814685 6.102482 4.684894 3.888325 34 H 2.643254 4.438600 5.189351 5.964095 4.134463 35 H 6.320721 4.867873 5.699446 4.860006 6.509973 36 H 5.985852 5.798784 4.305963 6.373702 6.460865 37 H 6.875739 4.679301 5.931983 5.331545 7.535599 38 H 3.771419 5.620941 5.059965 5.619232 3.252222 39 H 4.683149 7.216724 3.372613 7.354127 4.242483 40 H 4.579190 8.521093 2.162894 9.984520 5.827212 41 H 5.644805 9.388120 2.141289 9.781827 5.304581 42 H 1.081180 6.856182 4.882341 8.266405 3.151920 43 H 7.552455 1.079888 9.794429 2.941803 8.485314 44 H 3.135258 8.549835 5.752528 8.770815 1.080467 45 H 9.158581 2.728236 11.316552 2.161789 9.692192 46 H 7.444991 4.029837 8.801540 2.146367 7.210149 47 H 10.962608 5.069665 13.168889 3.406335 11.134032 48 H 9.599426 5.890127 11.099444 3.406529 9.075859 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722707 2.455593 2.455491 1.438058 32 H 6.805973 6.151115 8.075782 7.530092 8.391202 33 H 5.786710 4.960670 6.884734 6.204553 7.063403 34 H 6.995813 6.429936 8.227364 7.750855 8.559080 35 H 6.180083 4.658330 7.120029 5.841417 6.973969 36 H 7.649627 6.346205 8.706515 7.581277 8.675804 37 H 6.462053 5.534715 7.555405 6.775277 7.690943 38 H 6.958630 5.260780 7.820185 6.349968 7.554605 39 H 8.744970 6.944581 9.631070 8.024001 9.310150 40 H 11.155499 10.227873 12.390987 11.559716 12.575290 41 H 11.163003 9.422676 12.094965 10.502522 11.794156 42 H 9.281087 8.591501 10.435908 9.826209 10.682594 43 H 2.917287 4.303897 4.247986 5.302275 5.277668 44 H 9.943481 8.441716 10.715208 9.332798 10.435052 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388696 3.331486 0.000000 34 H 9.937565 2.564117 1.782712 0.000000 35 H 8.222562 3.061683 4.264267 4.697651 0.000000 36 H 9.960135 2.503629 4.746089 4.523807 1.777639 37 H 9.003552 2.488679 4.907939 4.832002 1.774801 38 H 8.734639 4.038609 2.564732 3.506023 3.447964 39 H 10.467105 4.296941 4.513389 4.671072 3.444025 40 H 13.940328 4.520142 6.127556 4.696905 6.459978 41 H 12.944513 5.781684 6.577702 6.218659 5.487900 42 H 11.991117 4.678808 3.637616 2.535337 6.706588 43 H 6.619897 5.167466 4.629960 5.200454 5.930454 44 H 11.464926 6.865116 4.777785 5.186223 7.124158 45 H 4.587563 6.826791 5.993642 7.001258 6.635644 46 H 4.601497 5.589854 4.455278 5.929047 3.817725 47 H 2.673790 8.951759 7.780657 9.068290 8.134833 48 H 2.673132 8.066152 6.689161 8.290295 6.069968 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088042 4.628123 2.393978 0.000000 40 H 4.983748 6.205699 5.989703 4.955669 0.000000 41 H 4.457549 6.227713 4.728975 2.502537 4.297242 42 H 6.207366 6.992190 4.582396 5.347799 4.209585 43 H 6.843342 5.656720 6.599122 8.271680 9.361418 44 H 7.147121 8.296641 3.769571 4.604004 6.602426 45 H 7.949962 6.661664 7.480021 9.249014 11.194648 46 H 5.529127 4.944717 4.338153 5.922138 9.465297 47 H 9.687176 8.461104 8.855007 10.690899 13.299187 48 H 7.836234 7.198935 6.441425 8.002396 11.899763 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.430333 7.506890 0.000000 44 H 5.508113 4.168238 9.338745 0.000000 45 H 11.601070 9.305406 2.268922 10.391031 0.000000 46 H 8.400472 8.012604 4.772802 7.647529 4.294946 47 H 13.148243 11.264335 4.704704 11.663106 2.461867 48 H 10.447018 10.245141 6.322051 9.320942 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617847 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869439325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3043 1935. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000536 -0.000003244 -0.000001974 2 9 0.000000402 -0.000002430 -0.000000406 3 9 -0.000000203 0.000001269 0.000000252 4 8 -0.000000266 0.000001445 0.000000638 5 7 0.000000166 -0.000001067 0.000002771 6 7 0.000000126 -0.000000174 -0.000001329 7 7 -0.000000277 0.000000274 0.000003948 8 7 -0.000000303 -0.000001150 0.000005059 9 7 -0.000000377 0.000002755 -0.000000601 10 6 -0.000000013 0.000000027 0.000000236 11 6 0.000000204 -0.000000422 -0.000001600 12 6 0.000000080 -0.000001386 0.000001430 13 6 -0.000000020 0.000000387 0.000000075 14 6 0.000000033 0.000001003 -0.000002814 15 6 0.000000380 -0.000001056 -0.000001621 16 6 0.000000090 -0.000000912 0.000000153 17 6 -0.000000363 0.000001922 0.000000409 18 6 0.000000274 -0.000001109 -0.000001800 19 6 0.000000145 -0.000000627 0.000000004 20 6 -0.000000401 0.000002254 0.000000520 21 6 0.000000062 -0.000002145 0.000003818 22 6 0.000000618 -0.000002730 -0.000001782 23 6 -0.000000162 0.000001008 0.000000041 24 6 0.000000325 -0.000000288 -0.000001303 25 6 -0.000000170 -0.000000053 0.000005054 26 6 -0.000000029 -0.000001109 -0.000001750 27 6 -0.000000279 0.000001179 -0.000000590 28 6 -0.000000010 -0.000000477 -0.000000957 29 6 -0.000000643 0.000002072 -0.000000849 30 6 -0.000000051 0.000001332 -0.000001100 31 6 -0.000000007 0.000002193 -0.000000859 32 1 0.000000317 -0.000001426 -0.000002001 33 1 0.000000096 -0.000001442 0.000001547 34 1 0.000000356 -0.000002596 0.000000949 35 1 -0.000000169 0.000002009 -0.000002390 36 1 -0.000000058 0.000001491 -0.000002792 37 1 0.000000135 0.000000691 -0.000004048 38 1 -0.000000354 0.000001546 0.000001832 39 1 -0.000000505 0.000002903 0.000000683 40 1 0.000000250 -0.000001616 -0.000000260 41 1 -0.000000579 0.000003483 0.000000721 42 1 0.000000252 -0.000003151 0.000003298 43 1 0.000000700 -0.000003743 -0.000001866 44 1 -0.000000556 0.000001061 0.000006036 45 1 0.000000533 -0.000002275 -0.000002198 46 1 -0.000000185 0.000001894 -0.000000576 47 1 0.000000365 -0.000000907 -0.000001724 48 1 -0.000000463 0.000003337 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006036 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000095 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= 3.23D-11 DEPred=-8.47D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.15447392D-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: 0.20731 0.79269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 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-0.00000 0.00000 -0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 -0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 -0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 -0.00000 -0.00000 -0.00000 -3.13327 D102 0.02161 -0.00000 -0.00000 0.00000 -0.00000 0.02161 D103 0.00821 0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 -0.00000 0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 -0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 -0.00000 0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 -0.00000 0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 -0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.622738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554405 2.612621 2 9 0 -3.554105 -0.918750 1.742607 3 9 0 -6.940544 -0.985280 -1.485648 4 8 0 -0.784113 0.303307 -1.225327 5 7 0 -2.199467 2.004269 0.782242 6 7 0 1.568149 -1.038738 0.239119 7 7 0 -1.991284 2.741564 -0.328080 8 7 0 -3.824355 3.467286 0.764414 9 7 0 8.693694 0.786799 -1.728499 10 6 0 -1.506139 -0.181086 -0.119021 11 6 0 -0.868130 -1.540061 0.288636 12 6 0 -1.384160 0.833182 1.043652 13 6 0 -2.976524 -0.398000 -0.489639 14 6 0 -0.782422 -2.491876 -0.907144 15 6 0 0.497502 -1.352352 0.898681 16 6 0 -3.934370 -0.761367 0.455052 17 6 0 -3.421655 -0.240910 -1.802848 18 6 0 2.667399 -0.934171 1.067760 19 6 0 -5.270292 -0.964685 0.156690 20 6 0 -4.753940 -0.436101 -2.156027 21 6 0 -3.301370 2.439523 1.411863 22 6 0 2.413735 -1.176029 2.390432 23 6 0 -5.653379 -0.794678 -1.165170 24 6 0 3.971997 -0.574263 0.481012 25 6 0 -2.989395 3.607823 -0.294024 26 6 0 5.156444 -0.667307 1.223906 27 6 0 4.031437 -0.129789 -0.846026 28 6 0 6.373271 -0.316107 0.661460 29 6 0 5.243947 0.222409 -1.419617 30 6 0 6.418298 0.131040 -0.664590 31 6 0 7.678714 0.494290 -1.254008 32 1 0 -1.521194 -1.971804 1.054353 33 1 0 -0.339203 1.142132 1.125809 34 1 0 -1.713617 0.407248 1.991255 35 1 0 -0.121854 -2.073021 -1.666952 36 1 0 -1.771674 -2.649998 -1.342619 37 1 0 -0.383973 -3.456954 -0.587164 38 1 0 -1.023636 1.239222 -1.344003 39 1 0 -2.696362 0.033124 -2.559917 40 1 0 -5.980226 -1.242337 0.925495 41 1 0 -5.096632 -0.315151 -3.176440 42 1 0 -3.668945 1.986817 2.322300 43 1 0 3.092685 -1.145361 3.229624 44 1 0 -3.111383 4.364561 -1.055520 45 1 0 5.134147 -1.028132 2.246442 46 1 0 3.113988 -0.062431 -1.418656 47 1 0 7.288008 -0.391259 1.238442 48 1 0 5.287289 0.568624 -2.446147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533270 4.239683 6.295226 0.000000 5 N 4.974406 3.361754 6.046366 2.987780 0.000000 6 N 2.561299 5.339697 8.681909 3.078770 4.873377 7 N 5.886123 4.486430 6.302738 2.864858 1.348984 8 N 7.043146 4.501912 5.882071 4.817977 2.186549 9 N 9.345891 12.843911 15.736220 9.503461 11.244866 10 C 3.802853 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569208 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953731 4.144651 6.366079 2.813235 5.007730 15 C 1.744948 4.161220 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258017 9.941583 4.324643 5.692305 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595015 21 C 5.818017 3.383972 5.776542 4.225490 1.341662 22 C 1.715563 6.008410 10.127335 5.048602 5.829426 23 C 7.477916 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638882 11.095956 5.128577 6.695263 25 C 7.008527 4.995661 6.174799 4.080492 2.086557 26 C 4.699586 8.729602 12.400802 6.498542 7.838483 27 C 4.972451 8.053815 11.023854 4.849842 6.784514 28 C 6.074762 10.004242 13.502427 7.427771 8.882036 29 C 6.290036 9.418473 12.244374 6.031733 7.964146 30 C 6.756562 10.312395 13.430524 7.226260 8.936900 31 C 8.190393 11.711218 14.695764 8.465031 10.198275 32 H 2.790081 2.390679 6.065821 3.303992 4.042679 33 H 3.267984 3.868239 7.411025 2.535628 2.078918 34 H 3.213940 2.281994 6.430300 3.349803 2.061125 35 H 4.399204 4.973710 6.907285 2.506104 5.190311 36 H 4.819701 3.961427 5.432215 3.116255 5.134222 37 H 3.893085 4.681885 7.064351 3.834961 5.915762 38 H 5.159807 4.537321 6.322837 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911820 40 H 6.950555 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674321 2.965055 5.834140 4.872588 2.128720 43 H 2.451873 6.814866 11.087160 6.080690 6.626970 44 H 7.964933 5.994906 6.593048 4.683887 3.127289 45 H 4.425598 8.703536 12.638374 6.989400 8.069773 46 H 4.903152 7.429020 10.097017 3.919992 6.111302 47 H 6.776311 10.866639 14.499145 8.468277 9.795859 48 H 7.116031 9.895868 12.363538 6.198606 8.278592 6 7 8 9 10 6 N 0.000000 7 N 5.223214 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614295 10.952216 13.042284 0.000000 10 C 3.211710 2.970010 4.411939 10.371297 0.000000 11 C 2.487817 4.469242 5.834308 10.045476 1.555651 12 C 3.587128 2.427380 3.601532 10.452278 1.547717 13 C 4.647116 3.294490 4.151133 11.795444 1.531810 14 C 2.991774 5.402366 6.896308 10.060870 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513735 4.081594 4.241381 12.908629 2.561756 17 C 5.450166 3.621609 4.528103 12.159087 2.551089 18 C 1.380554 6.096124 7.849058 6.862727 4.403862 19 C 6.839339 4.972240 4.701321 14.199103 3.854723 20 C 6.787394 4.590339 4.962815 13.509890 3.842218 21 C 6.098019 2.198852 1.322498 12.508993 3.526195 22 C 2.315602 6.491690 7.944689 7.762485 4.759483 23 C 7.360846 5.159134 5.023242 14.444961 4.320940 24 C 2.460231 6.870959 8.786214 5.387842 5.524907 25 C 6.530389 1.322040 1.355434 12.104150 4.072654 26 C 3.739468 8.069640 9.897512 4.831486 6.813947 27 C 2.841042 6.692243 8.788967 4.832755 5.585331 28 C 4.877475 8.960710 10.877327 3.508941 7.919121 29 C 4.225327 7.738616 9.875896 3.509230 6.886074 30 C 5.070406 8.811876 10.866671 2.596025 7.949325 31 C 6.474458 9.970780 12.051280 1.157967 9.279324 32 H 3.328553 4.934364 5.913740 10.940663 2.140959 33 H 3.029918 2.720542 4.205144 9.479798 2.159224 34 H 3.991346 3.302339 3.914612 11.058605 2.200556 35 H 2.749356 5.335502 7.093311 9.268022 2.809227 36 H 4.031436 5.490579 6.787802 11.021996 2.768253 37 H 3.215788 6.408759 7.849082 10.085441 3.494241 38 H 3.796410 2.055596 4.153760 9.735452 1.936663 39 H 5.212442 3.579648 4.910907 11.445202 2.724057 40 H 7.582251 5.775342 5.182111 15.049418 4.715371 41 H 7.523891 5.205752 5.608551 13.909850 4.717778 42 H 6.396936 3.226252 2.154750 13.064603 3.916323 43 H 3.358377 7.322035 8.671749 7.725770 5.769960 44 H 7.264279 2.101882 2.150719 12.353668 4.910880 45 H 4.092163 8.462301 10.132125 5.636000 7.099739 46 H 2.467998 5.925838 8.084881 5.652460 4.800906 47 H 5.842487 9.918358 11.772752 3.488052 8.900780 48 H 4.860686 7.885779 10.086229 3.488010 7.219989 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420322 5.879357 4.269421 2.216284 19 C 4.441564 4.372762 2.449539 4.858500 5.828232 20 C 4.721718 4.817099 2.436700 4.643154 6.143973 21 C 4.797852 2.528162 3.431147 6.003464 5.391947 22 C 3.914168 4.502749 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164618 6.511821 24 C 4.939292 5.566497 7.018204 5.311188 3.584966 25 C 5.598211 3.473441 4.010617 6.515594 6.179347 26 C 6.158890 6.712932 8.315884 6.568147 4.720254 27 C 5.223226 5.816089 7.022142 5.362502 4.126422 28 C 7.353568 7.851412 9.420743 7.641887 5.971159 29 C 6.586495 7.097362 8.296138 6.629261 5.512088 30 C 7.536131 8.018070 9.411333 7.667392 6.300801 31 C 8.920027 9.355735 10.719820 8.979328 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897964 4.203898 3.029680 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687788 3.764322 3.749633 39 H 3.732505 3.917611 2.133168 3.573577 4.907363 40 H 5.160208 5.044359 3.426038 5.651289 6.478718 41 H 5.602445 5.736750 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751507 6.230571 5.525941 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037474 45 H 6.334225 6.884731 8.582901 6.862466 4.839427 46 H 4.577718 5.205614 6.170091 4.620158 3.725580 47 H 8.291228 8.760347 10.408983 8.610921 6.866593 48 H 7.057959 7.533719 8.547099 6.969691 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400276 4.187308 6.864868 4.128043 4.807183 22 C 6.649517 7.246366 1.368322 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116745 25 C 4.532540 4.156458 7.381293 5.129665 4.788945 26 C 9.123754 9.106417 2.508175 10.485428 10.473448 27 C 8.096035 7.515081 2.483990 9.392798 8.887789 28 C 10.319318 10.100448 3.778964 11.672532 11.479001 29 C 9.419326 8.686437 3.763419 10.697811 10.046576 30 C 10.451207 9.912551 4.266727 11.768528 11.285608 31 C 11.805138 11.138220 5.704769 13.107076 12.500006 32 H 2.765454 3.843351 4.315226 3.984447 4.807866 33 H 4.122917 4.471168 3.654321 5.449174 5.722864 34 H 2.942333 4.211023 4.673922 4.230575 5.211022 35 H 4.556163 3.776743 4.068853 5.573194 4.937097 36 H 3.387595 2.956003 5.334731 4.162756 3.802221 37 H 4.577960 4.587847 4.291163 5.535416 5.539268 38 H 3.963752 2.855140 4.915686 5.014316 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333104 4.694759 7.089097 3.995690 5.206070 43 H 7.564735 8.281331 2.213397 8.911507 9.543470 44 H 5.406873 4.676016 8.122758 5.876325 5.191865 45 H 9.247607 9.498327 2.735501 10.612419 10.840041 46 H 7.326571 6.549358 2.672384 8.578574 7.911235 47 H 11.255774 11.134133 4.655525 12.617840 12.511312 48 H 9.758321 8.770113 4.633547 10.981271 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757426 8.824175 0.000000 24 C 7.927878 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218977 8.157911 0.000000 26 C 9.012343 3.023580 11.071412 1.401236 9.323923 27 C 8.091322 3.766463 9.712857 1.400757 7.972863 28 C 10.087382 4.405308 12.173985 2.421843 10.196553 29 C 9.271208 4.947950 10.947644 2.421763 8.973066 30 C 10.203563 5.203664 12.117463 2.791818 10.036435 31 C 11.465297 6.617546 13.394552 4.229876 11.154560 32 H 4.770392 4.231080 4.835996 5.697104 5.925030 33 H 3.246456 3.814684 6.102481 4.684893 3.888325 34 H 2.643254 4.438597 5.189351 5.964093 4.134463 35 H 6.320718 4.867872 5.699449 4.860004 6.509970 36 H 5.985847 5.798785 4.305965 6.373701 6.460861 37 H 6.875736 4.679302 5.931984 5.331546 7.535597 38 H 3.771417 5.620939 5.059965 5.619231 3.252220 39 H 4.683142 7.216724 3.372613 7.354127 4.242477 40 H 4.579183 8.521092 2.162894 9.984519 5.827208 41 H 5.644796 9.388120 2.141289 9.781827 5.304573 42 H 1.081180 6.856182 4.882329 8.266407 3.151920 43 H 7.552456 1.079888 9.794429 2.941804 8.485314 44 H 3.135258 8.549833 5.752522 8.770815 1.080467 45 H 9.158553 2.728232 11.316550 2.161789 9.692160 46 H 7.445027 4.029840 8.801543 2.146367 7.210190 47 H 10.962587 5.069663 13.168887 3.406335 11.134007 48 H 9.599456 5.890130 11.099446 3.406529 9.075895 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151112 8.075784 7.530089 8.391202 33 H 5.786694 4.960687 6.884722 6.204567 7.063403 34 H 6.995801 6.429947 8.227354 7.750865 8.559080 35 H 6.180091 4.658315 7.120035 5.841403 6.973966 36 H 7.649636 6.346192 8.706521 7.581266 8.675802 37 H 6.462068 5.534698 7.555418 6.775262 7.690942 38 H 6.958620 5.260792 7.820176 6.349978 7.554605 39 H 8.744969 6.944584 9.631068 8.024003 9.310150 40 H 11.155497 10.227876 12.390985 11.559718 12.575291 41 H 11.163003 9.422677 12.094964 10.502523 11.794156 42 H 9.281074 8.591519 10.435897 9.826226 10.682598 43 H 2.917283 4.303902 4.247985 5.302279 5.277671 44 H 9.943462 8.441739 10.715192 9.332820 10.435054 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388697 3.331487 0.000000 34 H 9.937565 2.564118 1.782712 0.000000 35 H 8.222559 3.061683 4.264266 4.697651 0.000000 36 H 9.960132 2.503630 4.746089 4.523808 1.777639 37 H 9.003551 2.488678 4.907939 4.832003 1.774801 38 H 8.734639 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296941 4.513388 4.671072 3.444028 40 H 13.940328 4.520142 6.127557 4.696906 6.459980 41 H 12.944513 5.781684 6.577701 6.218659 5.487904 42 H 11.991121 4.678804 3.637618 2.535338 6.706585 43 H 6.619900 5.167466 4.629959 5.200452 5.930453 44 H 11.464929 6.865114 4.777785 5.186223 7.124156 45 H 4.587563 6.826797 5.993615 7.001236 6.635661 46 H 4.601497 5.589848 4.455312 5.929069 3.817695 47 H 2.673790 8.951763 7.780637 9.068274 8.134844 48 H 2.673132 8.066147 6.689185 8.290311 6.069947 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088043 4.628125 2.393978 0.000000 40 H 4.983749 6.205699 5.989703 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502538 4.297242 42 H 6.207361 6.992186 4.582394 5.347791 4.209575 43 H 6.843342 5.656721 6.599121 8.271680 9.361417 44 H 7.147117 8.296638 3.769570 4.603998 6.602423 45 H 7.949979 6.661693 7.480005 9.249012 11.194644 46 H 5.529103 4.944684 4.338180 5.922143 9.465302 47 H 9.687188 8.461124 8.854993 10.690896 13.299184 48 H 7.836215 7.198910 6.441444 8.002399 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430333 7.506892 0.000000 44 H 5.508105 4.168238 9.338745 0.000000 45 H 11.601071 9.305380 2.268911 10.390998 0.000000 46 H 8.400474 8.012637 4.772809 7.647573 4.294946 47 H 13.148243 11.264316 4.704700 11.663079 2.461866 48 H 10.447019 10.245169 6.322057 9.320980 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871847713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000639 -0.000003172 -0.000001924 2 9 0.000000403 -0.000002429 -0.000000341 3 9 -0.000000223 0.000001267 0.000000222 4 8 -0.000000249 0.000001422 0.000000638 5 7 -0.000000041 -0.000001199 0.000002986 6 7 0.000000127 -0.000000195 -0.000001483 7 7 -0.000000251 0.000000243 0.000003850 8 7 -0.000000094 -0.000001248 0.000005097 9 7 -0.000000411 0.000002755 -0.000000575 10 6 -0.000000031 0.000000026 0.000000166 11 6 0.000000173 -0.000000443 -0.000001619 12 6 0.000000139 -0.000001405 0.000001383 13 6 -0.000000080 0.000000343 0.000000248 14 6 0.000000012 0.000001041 -0.000002783 15 6 0.000000248 -0.000001078 -0.000001643 16 6 0.000000160 -0.000000865 -0.000000093 17 6 -0.000000336 0.000001921 0.000000461 18 6 0.000000318 -0.000001144 -0.000001488 19 6 0.000000093 -0.000000615 -0.000000075 20 6 -0.000000371 0.000002260 0.000000474 21 6 0.000000087 -0.000001978 0.000003732 22 6 0.000000519 -0.000002746 -0.000001811 23 6 -0.000000156 0.000000967 0.000000250 24 6 0.000000101 -0.000000313 -0.000001353 25 6 -0.000000366 0.000000107 0.000005076 26 6 0.000000264 -0.000001146 -0.000001674 27 6 -0.000000158 0.000001327 -0.000000807 28 6 0.000000176 -0.000000349 -0.000001484 29 6 -0.000000316 0.000002129 -0.000000648 30 6 -0.000000165 0.000001275 -0.000000932 31 6 -0.000000208 0.000002110 -0.000000789 32 1 0.000000339 -0.000001432 -0.000002008 33 1 0.000000129 -0.000001419 0.000001579 34 1 0.000000341 -0.000002597 0.000000939 35 1 -0.000000165 0.000002007 -0.000002405 36 1 -0.000000059 0.000001487 -0.000002793 37 1 0.000000149 0.000000669 -0.000004046 38 1 -0.000000348 0.000001547 0.000001825 39 1 -0.000000502 0.000002902 0.000000661 40 1 0.000000272 -0.000001610 -0.000000267 41 1 -0.000000586 0.000003477 0.000000699 42 1 0.000000288 -0.000003154 0.000003242 43 1 0.000000693 -0.000003737 -0.000001890 44 1 -0.000000535 0.000001030 0.000006049 45 1 0.000000502 -0.000002386 -0.000002132 46 1 -0.000000275 0.000001956 -0.000000559 47 1 0.000000265 -0.000000989 -0.000001758 48 1 -0.000000512 0.000003380 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000012 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= -2.68D-11 DEPred=-4.62D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.44077314D-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: 0.90966 0.09034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 -0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 0.00000 2.04768 R47 2.64587 0.00000 -0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 -0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 -0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 -0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 -0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 -0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 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A73 2.07652 -0.00000 0.00000 -0.00000 0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 -0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 -0.00000 0.00000 0.00000 2.10287 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.08757 -0.00000 -0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 0.00000 -0.00000 0.00000 0.00000 2.10325 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 -0.00000 0.00000 0.00000 2.09098 A83 2.09207 0.00000 -0.00000 0.00000 -0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 -0.00000 0.00000 0.00000 0.00626 D2 -3.13743 -0.00000 -0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 0.00000 -0.00000 -0.00000 -0.00000 3.12639 D5 -2.89691 -0.00000 -0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 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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=-4.200377D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554404 2.612622 2 9 0 -3.554105 -0.918750 1.742607 3 9 0 -6.940544 -0.985282 -1.485648 4 8 0 -0.784113 0.303308 -1.225326 5 7 0 -2.199468 2.004269 0.782241 6 7 0 1.568149 -1.038738 0.239120 7 7 0 -1.991285 2.741564 -0.328080 8 7 0 -3.824356 3.467286 0.764413 9 7 0 8.693694 0.786798 -1.728499 10 6 0 -1.506139 -0.181086 -0.119021 11 6 0 -0.868130 -1.540061 0.288636 12 6 0 -1.384160 0.833182 1.043652 13 6 0 -2.976524 -0.398000 -0.489639 14 6 0 -0.782422 -2.491875 -0.907143 15 6 0 0.497502 -1.352351 0.898681 16 6 0 -3.934370 -0.761368 0.455052 17 6 0 -3.421655 -0.240910 -1.802848 18 6 0 2.667399 -0.934171 1.067760 19 6 0 -5.270291 -0.964685 0.156690 20 6 0 -4.753940 -0.436102 -2.156027 21 6 0 -3.301370 2.439523 1.411862 22 6 0 2.413735 -1.176028 2.390433 23 6 0 -5.653378 -0.794679 -1.165170 24 6 0 3.971998 -0.574264 0.481012 25 6 0 -2.989395 3.607823 -0.294025 26 6 0 5.156444 -0.667310 1.223905 27 6 0 4.031437 -0.129787 -0.846025 28 6 0 6.373272 -0.316110 0.661459 29 6 0 5.243947 0.222412 -1.419616 30 6 0 6.418299 0.131040 -0.664590 31 6 0 7.678715 0.494289 -1.254008 32 1 0 -1.521194 -1.971804 1.054354 33 1 0 -0.339204 1.142132 1.125809 34 1 0 -1.713618 0.407249 1.991255 35 1 0 -0.121854 -2.073021 -1.666952 36 1 0 -1.771674 -2.649998 -1.342618 37 1 0 -0.383973 -3.456953 -0.587164 38 1 0 -1.023636 1.239222 -1.344002 39 1 0 -2.696362 0.033124 -2.559917 40 1 0 -5.980225 -1.242338 0.925495 41 1 0 -5.096632 -0.315151 -3.176440 42 1 0 -3.668946 1.986818 2.322299 43 1 0 3.092686 -1.145360 3.229624 44 1 0 -3.111383 4.364560 -1.055521 45 1 0 5.134148 -1.028137 2.246440 46 1 0 3.113988 -0.062426 -1.418655 47 1 0 7.288009 -0.391264 1.238440 48 1 0 5.287289 0.568629 -2.446145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533269 4.239683 6.295226 0.000000 5 N 4.974406 3.361754 6.046365 2.987780 0.000000 6 N 2.561299 5.339697 8.681909 3.078770 4.873378 7 N 5.886123 4.486430 6.302738 2.864858 1.348984 8 N 7.043146 4.501912 5.882071 4.817977 2.186549 9 N 9.345891 12.843912 15.736220 9.503461 11.244867 10 C 3.802853 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569208 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953731 4.144650 6.366078 2.813235 5.007729 15 C 1.744948 4.161219 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258017 9.941583 4.324643 5.692306 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595015 21 C 5.818018 3.383972 5.776542 4.225490 1.341662 22 C 1.715563 6.008410 10.127335 5.048602 5.829426 23 C 7.477916 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638882 11.095956 5.128578 6.695264 25 C 7.008527 4.995661 6.174799 4.080492 2.086557 26 C 4.699586 8.729602 12.400803 6.498543 7.838485 27 C 4.972451 8.053815 11.023854 4.849841 6.784514 28 C 6.074762 10.004243 13.502427 7.427772 8.882039 29 C 6.290036 9.418473 12.244374 6.031733 7.964146 30 C 6.756561 10.312395 13.430524 7.226260 8.936901 31 C 8.190393 11.711218 14.695765 8.465031 10.198276 32 H 2.790081 2.390678 6.065821 3.303992 4.042679 33 H 3.267984 3.868238 7.411025 2.535628 2.078918 34 H 3.213941 2.281993 6.430299 3.349802 2.061125 35 H 4.399204 4.973709 6.907284 2.506104 5.190310 36 H 4.819701 3.961426 5.432214 3.116255 5.134222 37 H 3.893085 4.681885 7.064351 3.834961 5.915762 38 H 5.159807 4.537321 6.322838 0.973340 2.547310 39 H 6.417860 4.489265 4.494917 2.347515 3.911820 40 H 6.950555 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674321 2.965056 5.834140 4.872588 2.128720 43 H 2.451873 6.814866 11.087160 6.080690 6.626970 44 H 7.964933 5.994906 6.593048 4.683887 3.127289 45 H 4.425598 8.703537 12.638374 6.989400 8.069776 46 H 4.903152 7.429020 10.097017 3.919990 6.111300 47 H 6.776311 10.866640 14.499145 8.468277 9.795862 48 H 7.116031 9.895868 12.363538 6.198606 8.278591 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952217 13.042285 0.000000 10 C 3.211710 2.970009 4.411939 10.371297 0.000000 11 C 2.487817 4.469242 5.834308 10.045476 1.555651 12 C 3.587128 2.427380 3.601532 10.452279 1.547717 13 C 4.647116 3.294490 4.151133 11.795445 1.531810 14 C 2.991774 5.402365 6.896308 10.060870 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513736 4.081594 4.241382 12.908629 2.561756 17 C 5.450166 3.621609 4.528103 12.159087 2.551089 18 C 1.380554 6.096125 7.849059 6.862727 4.403863 19 C 6.839339 4.972240 4.701322 14.199103 3.854723 20 C 6.787394 4.590339 4.962815 13.509890 3.842218 21 C 6.098020 2.198852 1.322498 12.508994 3.526195 22 C 2.315602 6.491690 7.944689 7.762485 4.759483 23 C 7.360846 5.159134 5.023242 14.444961 4.320940 24 C 2.460230 6.870959 8.786215 5.387842 5.524908 25 C 6.530389 1.322040 1.355434 12.104151 4.072653 26 C 3.739468 8.069642 9.897515 4.831486 6.813947 27 C 2.841042 6.692242 8.788967 4.832756 5.585330 28 C 4.877475 8.960712 10.877329 3.508941 7.919122 29 C 4.225327 7.738615 9.875896 3.509230 6.886074 30 C 5.070406 8.811877 10.866672 2.596025 7.949326 31 C 6.474458 9.970781 12.051281 1.157967 9.279324 32 H 3.328553 4.934364 5.913740 10.940663 2.140959 33 H 3.029919 2.720542 4.205144 9.479799 2.159224 34 H 3.991347 3.302339 3.914612 11.058606 2.200556 35 H 2.749356 5.335502 7.093311 9.268022 2.809226 36 H 4.031436 5.490579 6.787801 11.021996 2.768253 37 H 3.215787 6.408759 7.849082 10.085440 3.494241 38 H 3.796410 2.055596 4.153760 9.735452 1.936663 39 H 5.212442 3.579647 4.910907 11.445203 2.724058 40 H 7.582251 5.775342 5.182111 15.049418 4.715371 41 H 7.523891 5.205752 5.608551 13.909850 4.717778 42 H 6.396936 3.226252 2.154750 13.064604 3.916323 43 H 3.358377 7.322035 8.671749 7.725770 5.769960 44 H 7.264279 2.101882 2.150719 12.353669 4.910880 45 H 4.092162 8.462304 10.132128 5.636000 7.099740 46 H 2.467998 5.925835 8.084879 5.652460 4.800906 47 H 5.842487 9.918361 11.772755 3.488053 8.900781 48 H 4.860686 7.885777 10.086227 3.488010 7.219989 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420323 5.879357 4.269421 2.216284 19 C 4.441564 4.372762 2.449539 4.858500 5.828231 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431147 6.003464 5.391948 22 C 3.914168 4.502749 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164617 6.511821 24 C 4.939292 5.566497 7.018204 5.311188 3.584966 25 C 5.598211 3.473441 4.010617 6.515594 6.179347 26 C 6.158890 6.712934 8.315885 6.568146 4.720253 27 C 5.223226 5.816089 7.022141 5.362503 4.126422 28 C 7.353568 7.851414 9.420744 7.641886 5.971159 29 C 6.586495 7.097361 8.296138 6.629261 5.512088 30 C 7.536131 8.018071 9.411333 7.667392 6.300801 31 C 8.920027 9.355736 10.719821 8.979328 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897964 4.203898 3.029680 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749632 39 H 3.732505 3.917611 2.133169 3.573577 4.907363 40 H 5.160208 5.044359 3.426037 5.651289 6.478717 41 H 5.602445 5.736750 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751507 6.230571 5.525942 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037474 45 H 6.334225 6.884733 8.582902 6.862464 4.839427 46 H 4.577719 5.205613 6.170090 4.620160 3.725580 47 H 8.291228 8.760350 10.408983 8.610920 6.866593 48 H 7.057959 7.533718 8.547098 6.969692 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400276 4.187308 6.864869 4.128044 4.807183 22 C 6.649517 7.246366 1.368321 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745530 1.475054 9.256215 9.116746 25 C 4.532540 4.156457 7.381293 5.129665 4.788945 26 C 9.123754 9.106418 2.508175 10.485428 10.473448 27 C 8.096035 7.515081 2.483990 9.392798 8.887789 28 C 10.319318 10.100448 3.778964 11.672532 11.479001 29 C 9.419326 8.686437 3.763419 10.697811 10.046576 30 C 10.451207 9.912551 4.266727 11.768528 11.285608 31 C 11.805138 11.138220 5.704769 13.107076 12.500007 32 H 2.765454 3.843351 4.315226 3.984447 4.807866 33 H 4.122917 4.471168 3.654322 5.449174 5.722864 34 H 2.942333 4.211023 4.673923 4.230574 5.211022 35 H 4.556162 3.776743 4.068853 5.573194 4.937096 36 H 3.387594 2.956003 5.334731 4.162755 3.802221 37 H 4.577960 4.587846 4.291162 5.535416 5.539268 38 H 3.963752 2.855141 4.915686 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400266 1.083194 42 H 3.333105 4.694759 7.089098 3.995691 5.206070 43 H 7.564735 8.281331 2.213397 8.911507 9.543470 44 H 5.406873 4.676016 8.122758 5.876326 5.191865 45 H 9.247608 9.498327 2.735501 10.612419 10.840042 46 H 7.326571 6.549358 2.672384 8.578573 7.911235 47 H 11.255774 11.134134 4.655525 12.617840 12.511313 48 H 9.758321 8.770113 4.633547 10.981271 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757426 8.824175 0.000000 24 C 7.927879 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218977 8.157912 0.000000 26 C 9.012345 3.023580 11.071413 1.401236 9.323925 27 C 8.091321 3.766463 9.712857 1.400757 7.972862 28 C 10.087384 4.405308 12.173985 2.421843 10.196555 29 C 9.271208 4.947950 10.947644 2.421763 8.973065 30 C 10.203564 5.203664 12.117464 2.791818 10.036436 31 C 11.465298 6.617546 13.394553 4.229876 11.154561 32 H 4.770392 4.231080 4.835996 5.697104 5.925029 33 H 3.246456 3.814684 6.102481 4.684894 3.888325 34 H 2.643254 4.438598 5.189351 5.964094 4.134463 35 H 6.320718 4.867872 5.699448 4.860004 6.509970 36 H 5.985846 5.798785 4.305964 6.373701 6.460860 37 H 6.875736 4.679302 5.931984 5.331545 7.535597 38 H 3.771417 5.620939 5.059966 5.619231 3.252220 39 H 4.683142 7.216724 3.372613 7.354127 4.242476 40 H 4.579183 8.521092 2.162894 9.984519 5.827208 41 H 5.644796 9.388120 2.141289 9.781827 5.304573 42 H 1.081180 6.856183 4.882330 8.266408 3.151920 43 H 7.552456 1.079888 9.794429 2.941804 8.485314 44 H 3.135258 8.549833 5.752522 8.770815 1.080467 45 H 9.158556 2.728232 11.316550 2.161789 9.692164 46 H 7.445025 4.029840 8.801543 2.146367 7.210188 47 H 10.962590 5.069663 13.168887 3.406335 11.134010 48 H 9.599455 5.890129 11.099446 3.406529 9.075893 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151113 8.075784 7.530089 8.391202 33 H 5.786696 4.960687 6.884724 6.204567 7.063404 34 H 6.995803 6.429947 8.227356 7.750865 8.559081 35 H 6.180090 4.658316 7.120035 5.841404 6.973966 36 H 7.649635 6.346193 8.706521 7.581266 8.675802 37 H 6.462066 5.534699 7.555416 6.775262 7.690942 38 H 6.958621 5.260792 7.820177 6.349977 7.554605 39 H 8.744969 6.944584 9.631069 8.024003 9.310150 40 H 11.155497 10.227876 12.390985 11.559718 12.575291 41 H 11.163003 9.422677 12.094965 10.502523 11.794156 42 H 9.281076 8.591519 10.435900 9.826226 10.682599 43 H 2.917283 4.303901 4.247985 5.302279 5.277670 44 H 9.943464 8.441737 10.715194 9.332819 10.435054 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388698 3.331487 0.000000 34 H 9.937566 2.564118 1.782712 0.000000 35 H 8.222559 3.061683 4.264266 4.697651 0.000000 36 H 9.960132 2.503630 4.746089 4.523808 1.777639 37 H 9.003551 2.488679 4.907939 4.832003 1.774801 38 H 8.734639 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296941 4.513388 4.671072 3.444027 40 H 13.940328 4.520142 6.127556 4.696905 6.459979 41 H 12.944514 5.781684 6.577701 6.218659 5.487903 42 H 11.991123 4.678804 3.637618 2.535338 6.706585 43 H 6.619900 5.167466 4.629959 5.200452 5.930454 44 H 11.464930 6.865114 4.777784 5.186223 7.124155 45 H 4.587563 6.826797 5.993618 7.001239 6.635659 46 H 4.601497 5.589848 4.455310 5.929068 3.817697 47 H 2.673790 8.951762 7.780640 9.068276 8.134843 48 H 2.673132 8.066147 6.689184 8.290311 6.069949 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088043 4.628125 2.393979 0.000000 40 H 4.983749 6.205699 5.989703 4.955669 0.000000 41 H 4.457551 6.227715 4.728975 2.502537 4.297242 42 H 6.207361 6.992186 4.582394 5.347791 4.209575 43 H 6.843342 5.656721 6.599121 8.271680 9.361417 44 H 7.147117 8.296638 3.769569 4.603997 6.602423 45 H 7.949978 6.661690 7.480006 9.249012 11.194644 46 H 5.529105 4.944686 4.338178 5.922143 9.465302 47 H 9.687187 8.461121 8.854994 10.690897 13.299184 48 H 7.836216 7.198911 6.441442 8.002399 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129722 0.000000 43 H 10.430333 7.506892 0.000000 44 H 5.508104 4.168238 9.338745 0.000000 45 H 11.601071 9.305384 2.268912 10.391002 0.000000 46 H 8.400474 8.012635 4.772808 7.647570 4.294946 47 H 13.148243 11.264319 4.704701 11.663082 2.461866 48 H 10.447019 10.245168 6.322057 9.320978 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871711636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3122. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 917. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000563 -0.000003151 -0.000001941 2 9 0.000000385 -0.000002408 -0.000000361 3 9 -0.000000213 0.000001287 0.000000240 4 8 -0.000000286 0.000001393 0.000000628 5 7 0.000000056 -0.000001073 0.000002881 6 7 -0.000000009 -0.000000198 -0.000001379 7 7 -0.000000366 0.000000233 0.000003862 8 7 -0.000000210 -0.000001204 0.000005099 9 7 -0.000000341 0.000002789 -0.000000607 10 6 0.000000029 0.000000013 0.000000206 11 6 0.000000211 -0.000000453 -0.000001576 12 6 0.000000144 -0.000001411 0.000001407 13 6 -0.000000035 0.000000344 0.000000139 14 6 0.000000022 0.000001024 -0.000002796 15 6 0.000000375 -0.000001086 -0.000001723 16 6 0.000000163 -0.000000912 0.000000036 17 6 -0.000000361 0.000001921 0.000000430 18 6 0.000000270 -0.000001055 -0.000001661 19 6 0.000000069 -0.000000606 -0.000000062 20 6 -0.000000366 0.000002255 0.000000502 21 6 0.000000071 -0.000002049 0.000003776 22 6 0.000000572 -0.000002825 -0.000001739 23 6 -0.000000161 0.000000978 0.000000160 24 6 0.000000261 -0.000000294 -0.000001327 25 6 -0.000000181 0.000000055 0.000005096 26 6 0.000000178 -0.000001035 -0.000001696 27 6 -0.000000173 0.000001191 -0.000000780 28 6 0.000000075 -0.000000273 -0.000001414 29 6 -0.000000277 0.000002024 -0.000000656 30 6 0.000000012 0.000001333 -0.000001050 31 6 -0.000000473 0.000002032 -0.000000660 32 1 0.000000342 -0.000001426 -0.000002015 33 1 0.000000107 -0.000001437 0.000001572 34 1 0.000000344 -0.000002592 0.000000939 35 1 -0.000000168 0.000002000 -0.000002393 36 1 -0.000000062 0.000001488 -0.000002801 37 1 0.000000138 0.000000673 -0.000004050 38 1 -0.000000361 0.000001550 0.000001818 39 1 -0.000000493 0.000002902 0.000000677 40 1 0.000000264 -0.000001606 -0.000000259 41 1 -0.000000583 0.000003478 0.000000713 42 1 0.000000275 -0.000003154 0.000003264 43 1 0.000000715 -0.000003752 -0.000001866 44 1 -0.000000552 0.000001051 0.000006048 45 1 0.000000508 -0.000002310 -0.000002142 46 1 -0.000000248 0.000001897 -0.000000579 47 1 0.000000273 -0.000000921 -0.000001738 48 1 -0.000000504 0.000003321 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001651 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 0.000000104 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 Trust test= 0.00D+00 RLast= 6.10D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.74343565D-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: 0.08113 0.91887 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 -0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 0.00000 2.92476 R18 2.89470 0.00000 -0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 -0.00000 0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 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-0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? 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=-4.909429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554406 2.612621 2 9 0 -3.554105 -0.918750 1.742607 3 9 0 -6.940544 -0.985280 -1.485648 4 8 0 -0.784113 0.303307 -1.225327 5 7 0 -2.199467 2.004269 0.782241 6 7 0 1.568149 -1.038739 0.239119 7 7 0 -1.991284 2.741564 -0.328080 8 7 0 -3.824354 3.467286 0.764414 9 7 0 8.693694 0.786799 -1.728498 10 6 0 -1.506139 -0.181086 -0.119022 11 6 0 -0.868130 -1.540061 0.288635 12 6 0 -1.384160 0.833181 1.043652 13 6 0 -2.976524 -0.398000 -0.489639 14 6 0 -0.782422 -2.491876 -0.907144 15 6 0 0.497502 -1.352352 0.898680 16 6 0 -3.934370 -0.761367 0.455052 17 6 0 -3.421655 -0.240910 -1.802848 18 6 0 2.667399 -0.934171 1.067760 19 6 0 -5.270292 -0.964684 0.156691 20 6 0 -4.753940 -0.436101 -2.156027 21 6 0 -3.301369 2.439523 1.411863 22 6 0 2.413735 -1.176029 2.390432 23 6 0 -5.653379 -0.794678 -1.165170 24 6 0 3.971997 -0.574264 0.481012 25 6 0 -2.989395 3.607823 -0.294024 26 6 0 5.156444 -0.667307 1.223906 27 6 0 4.031437 -0.129789 -0.846026 28 6 0 6.373271 -0.316106 0.661460 29 6 0 5.243947 0.222409 -1.419617 30 6 0 6.418298 0.131041 -0.664590 31 6 0 7.678714 0.494290 -1.254007 32 1 0 -1.521195 -1.971805 1.054353 33 1 0 -0.339203 1.142132 1.125808 34 1 0 -1.713617 0.407248 1.991254 35 1 0 -0.121854 -2.073021 -1.666953 36 1 0 -1.771674 -2.649998 -1.342620 37 1 0 -0.383973 -3.456954 -0.587165 38 1 0 -1.023636 1.239222 -1.344003 39 1 0 -2.696362 0.033123 -2.559917 40 1 0 -5.980225 -1.242336 0.925496 41 1 0 -5.096633 -0.315151 -3.176440 42 1 0 -3.668944 1.986818 2.322301 43 1 0 3.092685 -1.145361 3.229624 44 1 0 -3.111383 4.364561 -1.055520 45 1 0 5.134147 -1.028132 2.246442 46 1 0 3.113988 -0.062431 -1.418656 47 1 0 7.288007 -0.391258 1.238442 48 1 0 5.287289 0.568625 -2.446147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533270 4.239683 6.295226 0.000000 5 N 4.974406 3.361753 6.046366 2.987780 0.000000 6 N 2.561299 5.339697 8.681909 3.078770 4.873377 7 N 5.886124 4.486430 6.302738 2.864858 1.348984 8 N 7.043146 4.501912 5.882072 4.817977 2.186549 9 N 9.345891 12.843911 15.736220 9.503461 11.244865 10 C 3.802853 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569208 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953731 4.144651 6.366079 2.813235 5.007729 15 C 1.744948 4.161219 7.819482 2.982474 4.307448 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258017 9.941583 4.324643 5.692305 19 C 6.533478 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107542 2.352072 4.143966 4.595015 21 C 5.818017 3.383972 5.776543 4.225490 1.341662 22 C 1.715563 6.008409 10.127335 5.048602 5.829426 23 C 7.477916 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638881 11.095956 5.128578 6.695262 25 C 7.008527 4.995661 6.174799 4.080492 2.086557 26 C 4.699586 8.729601 12.400803 6.498542 7.838482 27 C 4.972451 8.053815 11.023854 4.849842 6.784514 28 C 6.074763 10.004242 13.502427 7.427771 8.882036 29 C 6.290036 9.418473 12.244374 6.031733 7.964145 30 C 6.756562 10.312395 13.430524 7.226260 8.936900 31 C 8.190393 11.711217 14.695765 8.465031 10.198275 32 H 2.790081 2.390679 6.065821 3.303992 4.042679 33 H 3.267984 3.868238 7.411025 2.535628 2.078918 34 H 3.213940 2.281993 6.430300 3.349802 2.061125 35 H 4.399204 4.973710 6.907285 2.506104 5.190310 36 H 4.819701 3.961427 5.432215 3.116255 5.134222 37 H 3.893085 4.681886 7.064351 3.834961 5.915762 38 H 5.159807 4.537321 6.322838 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911821 40 H 6.950555 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674320 2.965056 5.834141 4.872589 2.128720 43 H 2.451873 6.814865 11.087159 6.080690 6.626969 44 H 7.964933 5.994905 6.593048 4.683887 3.127289 45 H 4.425598 8.703536 12.638374 6.989400 8.069772 46 H 4.903152 7.429020 10.097017 3.919991 6.111301 47 H 6.776311 10.866639 14.499145 8.468277 9.795858 48 H 7.116031 9.895868 12.363538 6.198606 8.278592 6 7 8 9 10 6 N 0.000000 7 N 5.223214 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614295 10.952216 13.042283 0.000000 10 C 3.211710 2.970009 4.411939 10.371297 0.000000 11 C 2.487817 4.469242 5.834309 10.045476 1.555651 12 C 3.587128 2.427380 3.601532 10.452277 1.547717 13 C 4.647116 3.294490 4.151134 11.795444 1.531810 14 C 2.991774 5.402366 6.896309 10.060870 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513735 4.081593 4.241382 12.908629 2.561756 17 C 5.450166 3.621609 4.528104 12.159087 2.551089 18 C 1.380554 6.096124 7.849058 6.862727 4.403862 19 C 6.839339 4.972240 4.701322 14.199103 3.854723 20 C 6.787394 4.590339 4.962816 13.509890 3.842218 21 C 6.098019 2.198852 1.322498 12.508992 3.526195 22 C 2.315602 6.491690 7.944688 7.762485 4.759483 23 C 7.360846 5.159134 5.023243 14.444961 4.320940 24 C 2.460230 6.870958 8.786213 5.387842 5.524907 25 C 6.530389 1.322040 1.355434 12.104150 4.072654 26 C 3.739468 8.069640 9.897512 4.831486 6.813947 27 C 2.841042 6.692243 8.788967 4.832756 5.585330 28 C 4.877475 8.960710 10.877326 3.508941 7.919121 29 C 4.225327 7.738615 9.875895 3.509230 6.886074 30 C 5.070406 8.811876 10.866670 2.596025 7.949325 31 C 6.474458 9.970780 12.051279 1.157967 9.279324 32 H 3.328553 4.934364 5.913740 10.940663 2.140959 33 H 3.029918 2.720542 4.205144 9.479797 2.159224 34 H 3.991346 3.302339 3.914612 11.058604 2.200556 35 H 2.749357 5.335502 7.093311 9.268022 2.809227 36 H 4.031436 5.490579 6.787802 11.021996 2.768253 37 H 3.215788 6.408759 7.849082 10.085441 3.494241 38 H 3.796410 2.055596 4.153760 9.735451 1.936663 39 H 5.212442 3.579648 4.910908 11.445203 2.724058 40 H 7.582251 5.775341 5.182111 15.049418 4.715371 41 H 7.523892 5.205752 5.608553 13.909850 4.717778 42 H 6.396935 3.226252 2.154750 13.064602 3.916323 43 H 3.358377 7.322035 8.671748 7.725770 5.769960 44 H 7.264279 2.101882 2.150719 12.353668 4.910880 45 H 4.092163 8.462301 10.132124 5.636000 7.099739 46 H 2.467998 5.925838 8.084881 5.652460 4.800906 47 H 5.842487 9.918358 11.772751 3.488053 8.900780 48 H 4.860686 7.885779 10.086228 3.488010 7.219989 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061488 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420322 5.879357 4.269421 2.216284 19 C 4.441564 4.372762 2.449539 4.858501 5.828231 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431148 6.003464 5.391947 22 C 3.914168 4.502749 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164618 6.511821 24 C 4.939292 5.566496 7.018204 5.311188 3.584966 25 C 5.598211 3.473441 4.010617 6.515594 6.179347 26 C 6.158890 6.712932 8.315884 6.568147 4.720254 27 C 5.223226 5.816088 7.022142 5.362502 4.126422 28 C 7.353568 7.851411 9.420743 7.641887 5.971159 29 C 6.586495 7.097361 8.296138 6.629261 5.512088 30 C 7.536131 8.018070 9.411333 7.667392 6.300801 31 C 8.920027 9.355734 10.719820 8.979328 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897964 4.203898 3.029679 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687788 3.764322 3.749633 39 H 3.732505 3.917611 2.133169 3.573576 4.907363 40 H 5.160208 5.044359 3.426037 5.651290 6.478717 41 H 5.602444 5.736750 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751508 6.230571 5.525941 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037474 45 H 6.334225 6.884730 8.582901 6.862466 4.839427 46 H 4.577718 5.205614 6.170091 4.620158 3.725580 47 H 8.291228 8.760347 10.408983 8.610922 6.866593 48 H 7.057958 7.533718 8.547098 6.969691 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400276 4.187309 6.864868 4.128044 4.807184 22 C 6.649517 7.246366 1.368321 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116746 25 C 4.532539 4.156458 7.381293 5.129665 4.788946 26 C 9.123753 9.106418 2.508175 10.485428 10.473448 27 C 8.096035 7.515081 2.483990 9.392798 8.887789 28 C 10.319318 10.100448 3.778964 11.672532 11.479001 29 C 9.419326 8.686437 3.763419 10.697811 10.046576 30 C 10.451207 9.912551 4.266727 11.768528 11.285608 31 C 11.805138 11.138220 5.704769 13.107076 12.500007 32 H 2.765454 3.843351 4.315226 3.984447 4.807865 33 H 4.122917 4.471168 3.654321 5.449174 5.722864 34 H 2.942333 4.211024 4.673922 4.230574 5.211022 35 H 4.556163 3.776743 4.068853 5.573195 4.937097 36 H 3.387595 2.956003 5.334731 4.162756 3.802221 37 H 4.577960 4.587846 4.291163 5.535416 5.539268 38 H 3.963752 2.855140 4.915687 5.014317 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333105 4.694761 7.089097 3.995691 5.206071 43 H 7.564734 8.281331 2.213397 8.911506 9.543470 44 H 5.406873 4.676016 8.122758 5.876325 5.191865 45 H 9.247607 9.498327 2.735501 10.612418 10.840042 46 H 7.326571 6.549358 2.672384 8.578574 7.911235 47 H 11.255773 11.134133 4.655525 12.617840 12.511312 48 H 9.758321 8.770114 4.633547 10.981271 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833171 0.000000 23 C 4.757427 8.824175 0.000000 24 C 7.927878 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218977 8.157911 0.000000 26 C 9.012342 3.023580 11.071412 1.401236 9.323923 27 C 8.091321 3.766463 9.712857 1.400757 7.972862 28 C 10.087381 4.405308 12.173985 2.421843 10.196552 29 C 9.271208 4.947950 10.947644 2.421763 8.973065 30 C 10.203562 5.203664 12.117464 2.791818 10.036435 31 C 11.465296 6.617546 13.394552 4.229876 11.154560 32 H 4.770393 4.231080 4.835996 5.697104 5.925029 33 H 3.246456 3.814683 6.102481 4.684893 3.888325 34 H 2.643254 4.438596 5.189351 5.964093 4.134463 35 H 6.320718 4.867872 5.699449 4.860004 6.509970 36 H 5.985847 5.798785 4.305965 6.373701 6.460860 37 H 6.875736 4.679303 5.931984 5.331546 7.535597 38 H 3.771417 5.620939 5.059965 5.619231 3.252220 39 H 4.683143 7.216724 3.372613 7.354127 4.242477 40 H 4.579183 8.521092 2.162894 9.984519 5.827207 41 H 5.644797 9.388120 2.141289 9.781827 5.304574 42 H 1.081180 6.856181 4.882331 8.266406 3.151920 43 H 7.552455 1.079888 9.794428 2.941804 8.485314 44 H 3.135258 8.549833 5.752522 8.770815 1.080467 45 H 9.158552 2.728232 11.316550 2.161789 9.692160 46 H 7.445026 4.029840 8.801543 2.146367 7.210190 47 H 10.962586 5.069663 13.168887 3.406335 11.134006 48 H 9.599455 5.890130 11.099446 3.406529 9.075894 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151112 8.075784 7.530089 8.391202 33 H 5.786694 4.960687 6.884721 6.204566 7.063402 34 H 6.995800 6.429947 8.227353 7.750864 8.559079 35 H 6.180091 4.658315 7.120035 5.841404 6.973967 36 H 7.649636 6.346192 8.706521 7.581266 8.675802 37 H 6.462068 5.534698 7.555418 6.775262 7.690943 38 H 6.958620 5.260792 7.820176 6.349978 7.554604 39 H 8.744969 6.944584 9.631069 8.024003 9.310150 40 H 11.155497 10.227876 12.390984 11.559718 12.575290 41 H 11.163003 9.422677 12.094965 10.502523 11.794156 42 H 9.281073 8.591519 10.435896 9.826225 10.682597 43 H 2.917283 4.303902 4.247985 5.302280 5.277671 44 H 9.943462 8.441738 10.715191 9.332819 10.435053 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388696 3.331487 0.000000 34 H 9.937564 2.564118 1.782712 0.000000 35 H 8.222559 3.061683 4.264266 4.697651 0.000000 36 H 9.960133 2.503630 4.746088 4.523808 1.777639 37 H 9.003552 2.488678 4.907939 4.832003 1.774801 38 H 8.734639 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296941 4.513388 4.671073 3.444028 40 H 13.940328 4.520142 6.127556 4.696906 6.459980 41 H 12.944514 5.781684 6.577701 6.218660 5.487904 42 H 11.991120 4.678804 3.637618 2.535338 6.706585 43 H 6.619900 5.167466 4.629959 5.200451 5.930453 44 H 11.464928 6.865114 4.777784 5.186223 7.124156 45 H 4.587563 6.826798 5.993615 7.001236 6.635661 46 H 4.601497 5.589848 4.455311 5.929069 3.817695 47 H 2.673790 8.951763 7.780637 9.068273 8.134844 48 H 2.673132 8.066147 6.689184 8.290311 6.069947 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088042 4.628124 2.393979 0.000000 40 H 4.983750 6.205700 5.989703 4.955669 0.000000 41 H 4.457551 6.227714 4.728975 2.502537 4.297242 42 H 6.207361 6.992186 4.582394 5.347793 4.209575 43 H 6.843342 5.656721 6.599121 8.271680 9.361416 44 H 7.147117 8.296638 3.769570 4.603998 6.602422 45 H 7.949980 6.661693 7.480005 9.249012 11.194644 46 H 5.529103 4.944684 4.338180 5.922143 9.465302 47 H 9.687188 8.461124 8.854993 10.690897 13.299183 48 H 7.836215 7.198910 6.441443 8.002399 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129724 0.000000 43 H 10.430333 7.506891 0.000000 44 H 5.508105 4.168238 9.338745 0.000000 45 H 11.601071 9.305379 2.268911 10.390998 0.000000 46 H 8.400474 8.012637 4.772809 7.647573 4.294946 47 H 13.148243 11.264314 4.704701 11.663078 2.461866 48 H 10.447020 10.245168 6.322057 9.320980 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871931766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1344 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2820 2480. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 1 cycles NFock= 1 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 0.000000649 -0.000003121 -0.000001925 2 9 0.000000391 -0.000002442 -0.000000337 3 9 -0.000000217 0.000001249 0.000000211 4 8 -0.000000249 0.000001412 0.000000630 5 7 -0.000000027 -0.000001167 0.000003072 6 7 0.000000161 -0.000000199 -0.000001521 7 7 -0.000000182 0.000000282 0.000003892 8 7 -0.000000136 -0.000001332 0.000005009 9 7 -0.000000426 0.000002707 -0.000000580 10 6 -0.000000027 0.000000009 0.000000170 11 6 0.000000158 -0.000000447 -0.000001635 12 6 0.000000128 -0.000001393 0.000001398 13 6 -0.000000082 0.000000343 0.000000219 14 6 0.000000011 0.000001028 -0.000002787 15 6 0.000000217 -0.000001094 -0.000001593 16 6 0.000000148 -0.000000874 -0.000000099 17 6 -0.000000317 0.000001952 0.000000493 18 6 0.000000295 -0.000001134 -0.000001451 19 6 0.000000114 -0.000000643 -0.000000076 20 6 -0.000000387 0.000002271 0.000000476 21 6 0.000000064 -0.000001989 0.000003673 22 6 0.000000519 -0.000002770 -0.000001819 23 6 -0.000000158 0.000000970 0.000000257 24 6 0.000000097 -0.000000305 -0.000001363 25 6 -0.000000398 0.000000159 0.000005124 26 6 0.000000297 -0.000001201 -0.000001708 27 6 -0.000000158 0.000001411 -0.000000792 28 6 0.000000170 -0.000000437 -0.000001477 29 6 -0.000000351 0.000002186 -0.000000627 30 6 -0.000000225 0.000001253 -0.000000905 31 6 -0.000000124 0.000002165 -0.000000819 32 1 0.000000353 -0.000001431 -0.000002006 33 1 0.000000135 -0.000001423 0.000001582 34 1 0.000000342 -0.000002591 0.000000931 35 1 -0.000000166 0.000002014 -0.000002408 36 1 -0.000000057 0.000001482 -0.000002789 37 1 0.000000156 0.000000665 -0.000004047 38 1 -0.000000355 0.000001551 0.000001825 39 1 -0.000000493 0.000002923 0.000000664 40 1 0.000000272 -0.000001623 -0.000000274 41 1 -0.000000587 0.000003486 0.000000694 42 1 0.000000284 -0.000003154 0.000003224 43 1 0.000000691 -0.000003739 -0.000001899 44 1 -0.000000527 0.000001026 0.000006049 45 1 0.000000508 -0.000002415 -0.000002134 46 1 -0.000000277 0.000001989 -0.000000549 47 1 0.000000273 -0.000001018 -0.000001776 48 1 -0.000000508 0.000003407 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000092 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 4.23D-11 DEPred=-4.91D-12 R=-8.61D+00 Trust test=-8.61D+00 RLast= 5.94D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.88590326D-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: 0.58902 0.41098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 -0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 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1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 -0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 -0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 -0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 -0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 0.00000 -0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 -0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 -0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 0.00000 0.00000 2.09123 A54 1.92533 0.00000 -0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 -0.00000 0.00000 0.00000 1.92132 A58 2.10997 0.00000 0.00000 -0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 -0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 -0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 -0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 -0.00000 0.00000 0.00000 2.10543 A73 2.07652 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0.00000 -0.81804 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 -0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 -0.00000 -0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 -0.00000 -0.00001 -0.00001 -1.02038 D11 1.05647 -0.00000 -0.00000 -0.00001 -0.00001 1.05646 D12 3.12623 0.00000 -0.00000 -0.00001 -0.00001 3.12622 D13 1.96553 -0.00000 -0.00000 -0.00001 -0.00001 1.96552 D14 -2.24081 -0.00000 -0.00000 -0.00001 -0.00001 -2.24082 D15 -0.17105 -0.00000 -0.00000 -0.00001 -0.00001 -0.17106 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 -0.00000 -0.00000 -0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00000 0.00000 -3.01892 D19 0.12948 0.00000 0.00000 0.00000 0.00001 0.12949 D20 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D22 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 -0.00000 -0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 -0.00000 0.00000 -0.00000 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3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 -0.00000 0.00000 -0.00000 -0.00000 0.02161 D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 -0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 -0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 -0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 -0.00000 -0.00000 -0.00000 3.12403 D112 -0.01091 -0.00000 -0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 0.00000 -0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 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 0.000014 0.000004 NO Predicted change in Energy=-7.880585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755240 -1.554388 2.612628 2 9 0 -3.554111 -0.918764 1.742603 3 9 0 -6.940536 -0.985287 -1.485666 4 8 0 -0.784110 0.303318 -1.225314 5 7 0 -2.199479 2.004270 0.782251 6 7 0 1.568152 -1.038734 0.239123 7 7 0 -1.991287 2.741572 -0.328064 8 7 0 -3.824377 3.467276 0.764409 9 7 0 8.693698 0.786772 -1.728516 10 6 0 -1.506139 -0.181081 -0.119013 11 6 0 -0.868128 -1.540055 0.288643 12 6 0 -1.384170 0.833184 1.043664 13 6 0 -2.976522 -0.397999 -0.489638 14 6 0 -0.782419 -2.491868 -0.907137 15 6 0 0.497505 -1.352343 0.898686 16 6 0 -3.934371 -0.761375 0.455047 17 6 0 -3.421649 -0.240901 -1.802848 18 6 0 2.667403 -0.934164 1.067761 19 6 0 -5.270290 -0.964696 0.156679 20 6 0 -4.753932 -0.436094 -2.156033 21 6 0 -3.301393 2.439513 1.411860 22 6 0 2.413739 -1.176015 2.390435 23 6 0 -5.653373 -0.794681 -1.165182 24 6 0 3.972001 -0.574263 0.481010 25 6 0 -2.989404 3.607824 -0.294017 26 6 0 5.156448 -0.667305 1.223903 27 6 0 4.031440 -0.129796 -0.846031 28 6 0 6.373276 -0.316111 0.661453 29 6 0 5.243950 0.222395 -1.419626 30 6 0 6.418302 0.131028 -0.664600 31 6 0 7.678719 0.494269 -1.254022 32 1 0 -1.521190 -1.971800 1.054360 33 1 0 -0.339215 1.142137 1.125828 34 1 0 -1.713632 0.407247 1.991263 35 1 0 -0.121854 -2.073010 -1.666948 36 1 0 -1.771671 -2.649995 -1.342610 37 1 0 -0.383965 -3.456944 -0.587160 38 1 0 -1.023633 1.239233 -1.343987 39 1 0 -2.696354 0.033141 -2.559912 40 1 0 -5.980226 -1.242356 0.925479 41 1 0 -5.096620 -0.315138 -3.176447 42 1 0 -3.668977 1.986801 2.322290 43 1 0 3.092691 -1.145344 3.229626 44 1 0 -3.111387 4.364564 -1.055511 45 1 0 5.134152 -1.028123 2.246441 46 1 0 3.113991 -0.062439 -1.418660 47 1 0 7.288013 -0.391262 1.238434 48 1 0 5.287292 0.568604 -2.446158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442011 0.000000 3 F 8.737554 4.679105 0.000000 4 O 4.533262 4.239684 6.295226 0.000000 5 N 4.974403 3.361760 6.046364 2.987779 0.000000 6 N 2.561299 5.339702 8.681908 3.078768 4.873387 7 N 5.886115 4.486439 6.302744 2.864858 1.348984 8 N 7.043146 4.501917 5.882057 4.817971 2.186550 9 N 9.345891 12.843923 15.736214 9.503462 11.244891 10 C 3.802850 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116810 6.350597 2.386869 3.818165 12 C 3.569205 2.875149 6.370051 2.406053 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827082 14 C 3.953733 4.144642 6.366074 2.813238 5.007729 15 C 1.744948 4.161223 7.819484 2.982470 4.307451 16 C 5.222688 1.351728 3.585183 3.725765 3.281113 17 C 6.218365 3.612100 3.610718 2.754330 3.635550 18 C 2.535283 6.258025 9.941584 4.324638 5.692315 19 C 6.533485 2.337207 2.342529 4.862466 4.316941 20 C 7.371681 4.107543 2.352072 4.143966 4.595010 21 C 5.818020 3.383975 5.776528 4.225485 1.341662 22 C 1.715563 6.008419 10.127340 5.048595 5.829430 23 C 7.477922 3.588525 1.340086 4.991887 4.853453 24 C 3.981456 7.638891 11.095955 5.128575 6.695277 25 C 7.008521 4.995669 6.174798 4.080489 2.086557 26 C 4.699586 8.729611 12.400803 6.498538 7.838497 27 C 4.972451 8.053824 11.023850 4.849842 6.784534 28 C 6.074763 10.004253 13.502426 7.427769 8.882054 29 C 6.290036 9.418482 12.244368 6.031734 7.964168 30 C 6.756562 10.312406 13.430520 7.226259 8.936922 31 C 8.190393 11.711229 14.695760 8.465031 10.198299 32 H 2.790083 2.390675 6.065826 3.303992 4.042679 33 H 3.267974 3.868240 7.411024 2.535629 2.078918 34 H 3.213944 2.281995 6.430297 3.349803 2.061125 35 H 4.399207 4.973702 6.907274 2.506105 5.190310 36 H 4.819703 3.961413 5.432208 3.116262 5.134222 37 H 3.893090 4.681878 7.064350 3.834962 5.915762 38 H 5.159797 4.537324 6.322840 0.973340 2.547309 39 H 6.417859 4.489265 4.494917 2.347515 3.911814 40 H 6.950563 2.580395 2.608046 5.832207 4.985493 41 H 8.324265 5.190448 2.589954 4.773590 5.426267 42 H 5.674329 2.965053 5.834119 4.872583 2.128720 43 H 2.451873 6.814877 11.087166 6.080682 6.626973 44 H 7.964926 5.994915 6.593051 4.683884 3.127289 45 H 4.425598 8.703546 12.638376 6.989395 8.069783 46 H 4.903152 7.429028 10.097011 3.919993 6.111322 47 H 6.776311 10.866650 14.499144 8.468274 9.795875 48 H 7.116031 9.895877 12.363531 6.198609 8.278617 6 7 8 9 10 6 N 0.000000 7 N 5.223219 0.000000 8 N 7.046944 2.253966 0.000000 9 N 7.614295 10.952234 13.042315 0.000000 10 C 3.211712 2.970012 4.411935 10.371303 0.000000 11 C 2.487817 4.469244 5.834306 10.045475 1.555651 12 C 3.587139 2.427380 3.601532 10.452300 1.547717 13 C 4.647117 3.294495 4.151125 11.795446 1.531810 14 C 2.991771 5.402368 6.896302 10.060861 2.546498 15 C 1.296017 4.945619 6.474984 8.868799 2.534198 16 C 5.513738 4.081602 4.241379 12.908634 2.561756 17 C 5.450164 3.621610 4.528087 12.159082 2.551089 18 C 1.380554 6.096126 7.849070 6.862727 4.403864 19 C 6.839340 4.972249 4.701316 14.199105 3.854723 20 C 6.787392 4.590342 4.962797 13.509882 3.842218 21 C 6.098031 2.198852 1.322498 12.509026 3.526190 22 C 2.315602 6.491686 7.944697 7.762485 4.759482 23 C 7.360846 5.159140 5.023229 14.444957 4.320940 24 C 2.460230 6.870965 8.786231 5.387842 5.524911 25 C 6.530394 1.322040 1.355434 12.104173 4.072652 26 C 3.739468 8.069645 9.897531 4.831486 6.813950 27 C 2.841041 6.692256 8.788988 4.832756 5.585336 28 C 4.877475 8.960719 10.877350 3.508941 7.919125 29 C 4.225327 7.738631 9.875921 3.509230 6.886080 30 C 5.070406 8.811889 10.866697 2.596025 7.949330 31 C 6.474458 9.970796 12.051309 1.157967 9.279330 32 H 3.328552 4.934366 5.913737 10.940661 2.140959 33 H 3.029933 2.720540 4.205145 9.479825 2.159224 34 H 3.991361 3.302339 3.914612 11.058631 2.200556 35 H 2.749354 5.335503 7.093303 9.268015 2.809225 36 H 4.031433 5.490585 6.787793 11.021989 2.768254 37 H 3.215780 6.408761 7.849077 10.085424 3.494241 38 H 3.796408 2.055596 4.153754 9.735456 1.936663 39 H 5.212439 3.579645 4.910889 11.445194 2.724058 40 H 7.582253 5.775351 5.182109 15.049422 4.715371 41 H 7.523888 5.205752 5.608530 13.909838 4.717778 42 H 6.396950 3.226252 2.154750 13.064641 3.916317 43 H 3.358377 7.322029 8.671758 7.725771 5.769959 44 H 7.264282 2.101882 2.150719 12.353687 4.910880 45 H 4.092163 8.462302 10.132140 5.636000 7.099741 46 H 2.467997 5.925853 8.084901 5.652460 4.800912 47 H 5.842487 9.918365 11.772775 3.488053 8.900784 48 H 4.860686 7.885799 10.086256 3.488010 7.219996 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061484 0.000000 15 C 1.507429 2.887603 3.860969 2.489522 0.000000 16 C 3.167945 3.064737 1.393537 3.845121 4.493059 17 C 3.547196 3.661640 1.395470 3.582553 4.888083 18 C 3.670709 4.420333 5.879358 4.269418 2.216284 19 C 4.441563 4.372762 2.449539 4.858493 5.828234 20 C 4.721720 4.817097 2.436700 4.643152 6.143974 21 C 4.797849 2.528162 3.431138 6.003458 5.391952 22 C 3.914168 4.502754 6.160767 4.777121 2.434822 23 C 5.056457 5.074942 2.789130 5.164613 6.511823 24 C 4.939292 5.566512 7.018205 5.311183 3.584966 25 C 5.598210 3.473441 4.010617 6.515592 6.179347 26 C 6.158890 6.712946 8.315886 6.568143 4.720253 27 C 5.223225 5.816108 7.022143 5.362495 4.126422 28 C 7.353567 7.851428 9.420745 7.641882 5.971159 29 C 6.586494 7.097382 8.296140 6.629253 5.512088 30 C 7.536130 8.018090 9.411334 7.667385 6.300801 31 C 8.920026 9.355756 10.719822 8.979320 7.721007 32 H 1.095088 2.808349 2.641737 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187526 2.640857 34 H 2.721356 1.089914 2.897962 4.203898 3.029688 35 H 2.159931 4.169751 3.512955 1.090458 2.735954 36 H 2.170102 4.239929 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010987 1.092027 2.722880 38 H 3.227089 2.448620 2.687790 3.764324 3.749628 39 H 3.732508 3.917608 2.133169 3.573581 4.907362 40 H 5.160207 5.044360 3.426037 5.651280 6.478720 41 H 5.602447 5.736747 3.423540 5.338563 6.998339 42 H 4.941578 2.861129 3.751494 6.230562 5.525948 43 H 4.949067 5.360531 7.157290 5.826012 3.494441 44 H 6.457824 4.456508 4.797959 7.242705 7.037473 45 H 6.334225 6.884741 8.582903 6.862464 4.839427 46 H 4.577717 5.205634 6.170091 4.620150 3.725579 47 H 8.291228 8.760363 10.408985 8.610917 6.866593 48 H 7.057958 7.533742 8.547100 6.969681 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632397 6.767389 0.000000 19 C 1.383851 2.789462 7.989867 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400270 4.187293 6.864883 4.128035 4.807167 22 C 6.649523 7.246366 1.368321 8.004913 8.520174 23 C 2.362461 2.386186 8.616310 1.386713 1.385411 24 C 7.908628 7.745527 1.475054 9.256218 9.116742 25 C 4.532544 4.156451 7.381298 5.129669 4.788939 26 C 9.123759 9.106415 2.508175 10.485432 10.473445 27 C 8.096038 7.515077 2.483990 9.392799 8.887783 28 C 10.319323 10.100445 3.778964 11.672536 11.478997 29 C 9.419330 8.686432 3.763419 10.697812 10.046569 30 C 10.451212 9.912546 4.266727 11.768530 11.285602 31 C 11.805143 11.138215 5.704769 13.107078 12.500000 32 H 2.765455 3.843357 4.315227 3.984450 4.807872 33 H 4.122918 4.471167 3.654333 5.449174 5.722862 34 H 2.942332 4.211021 4.673939 4.230573 5.211019 35 H 4.556153 3.776737 4.068852 5.573183 4.937089 36 H 3.387584 2.956007 5.334729 4.162744 3.802222 37 H 4.577955 4.587849 4.291157 5.535411 5.539270 38 H 3.963754 2.855141 4.915682 5.014319 4.169085 39 H 3.354686 1.083650 6.547181 3.873072 2.148703 40 H 2.153642 3.872079 8.654289 1.082662 3.413147 41 H 3.838971 2.167445 8.869980 3.400267 1.083194 42 H 3.333092 4.694741 7.089117 3.995674 5.206048 43 H 7.564741 8.281330 2.213397 8.911515 9.543472 44 H 5.406879 4.676011 8.122759 5.876332 5.191862 45 H 9.247613 9.498325 2.735501 10.612424 10.840040 46 H 7.326574 6.549353 2.672384 8.578574 7.911229 47 H 11.255779 11.134130 4.655525 12.617844 12.511309 48 H 9.758324 8.770108 4.633547 10.981271 10.095532 21 22 23 24 25 21 C 0.000000 22 C 6.833183 0.000000 23 C 4.757412 8.824179 0.000000 24 C 7.927899 2.536965 9.767617 0.000000 25 C 2.091005 7.699698 5.218976 8.157921 0.000000 26 C 9.012365 3.023580 11.071413 1.401236 9.323932 27 C 8.091345 3.766463 9.712854 1.400757 7.972877 28 C 10.087407 4.405308 12.173984 2.421843 10.196566 29 C 9.271235 4.947950 10.947641 2.421763 8.973084 30 C 10.203591 5.203664 12.117461 2.791818 10.036452 31 C 11.465328 6.617547 13.394549 4.229876 11.154581 32 H 4.770389 4.231081 4.836001 5.697104 5.925029 33 H 3.246459 3.814685 6.102481 4.684912 3.888325 34 H 2.643255 4.438609 5.189348 5.964114 4.134464 35 H 6.320711 4.867873 5.699438 4.860001 6.509966 36 H 5.985837 5.798785 4.305958 6.373697 6.460860 37 H 6.875731 4.679301 5.931983 5.331536 7.535595 38 H 3.771413 5.620930 5.059967 5.619229 3.252217 39 H 4.683126 7.216720 3.372613 7.354121 4.242465 40 H 4.579178 8.521101 2.162894 9.984524 5.827215 41 H 5.644777 9.388120 2.141289 9.781821 5.304563 42 H 1.081180 6.856200 4.882309 8.266432 3.151920 43 H 7.552468 1.079887 9.794434 2.941804 8.485313 44 H 3.135258 8.549830 5.752524 8.770821 1.080467 45 H 9.158572 2.728232 11.316552 2.161789 9.692166 46 H 7.445049 4.029840 8.801539 2.146367 7.210206 47 H 10.962612 5.069663 13.168887 3.406335 11.134019 48 H 9.599485 5.890130 11.099441 3.406530 9.075916 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151112 8.075783 7.530088 8.391201 33 H 5.786710 4.960713 6.884741 6.204595 7.063428 34 H 6.995821 6.429970 8.227376 7.750889 8.559104 35 H 6.180089 4.658308 7.120032 5.841396 6.973961 36 H 7.649633 6.346187 8.706517 7.581259 8.675796 37 H 6.462059 5.534684 7.555406 6.775246 7.690928 38 H 6.958617 5.260795 7.820175 6.349983 7.554607 39 H 8.744963 6.944577 9.631062 8.023995 9.310142 40 H 11.155503 10.227879 12.390990 11.559721 12.575295 41 H 11.162998 9.422669 12.094957 10.502512 11.794146 42 H 9.281102 8.591546 10.435929 9.826257 10.682631 43 H 2.917283 4.303902 4.247985 5.302280 5.277671 44 H 9.943467 8.441750 10.715200 9.332835 10.435067 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388723 3.331483 0.000000 34 H 9.937590 2.564115 1.782712 0.000000 35 H 8.222552 3.061683 4.264272 4.697653 0.000000 36 H 9.960126 2.503629 4.746091 4.523805 1.777639 37 H 9.003536 2.488679 4.907941 4.832004 1.774801 38 H 8.734643 4.038609 2.564730 3.506022 3.447966 39 H 10.467097 4.296948 4.513386 4.671070 3.444025 40 H 13.940332 4.520144 6.127557 4.696904 6.459968 41 H 12.944503 5.781692 6.577700 6.218656 5.487896 42 H 11.991157 4.678798 3.637622 2.535339 6.706577 43 H 6.619900 5.167467 4.629958 5.200464 5.930455 44 H 11.464945 6.865115 4.777784 5.186223 7.124152 45 H 4.587563 6.826797 5.993626 7.001253 6.635661 46 H 4.601497 5.589847 4.455340 5.929091 3.817687 47 H 2.673790 8.951762 7.780655 9.068295 8.134841 48 H 2.673132 8.066146 6.689216 8.290336 6.069938 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960512 4.799588 0.000000 39 H 3.088054 4.628131 2.393977 0.000000 40 H 4.983735 6.205693 5.989706 4.955669 0.000000 41 H 4.457556 6.227719 4.728975 2.502537 4.297242 42 H 6.207346 6.992179 4.582389 5.347773 4.209562 43 H 6.843342 5.656720 6.599111 8.271676 9.361428 44 H 7.147119 8.296637 3.769567 4.603988 6.602432 45 H 7.949977 6.661687 7.479999 9.249007 11.194652 46 H 5.529097 4.944669 4.338186 5.922136 9.465303 47 H 9.687184 8.461113 8.854991 10.690890 13.299190 48 H 7.836207 7.198893 6.441451 8.002391 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129698 0.000000 43 H 10.430332 7.506913 0.000000 44 H 5.508098 4.168238 9.338740 0.000000 45 H 11.601067 9.305407 2.268911 10.391000 0.000000 46 H 8.400465 8.012661 4.772809 7.647586 4.294946 47 H 13.148236 11.264349 4.704701 11.663087 2.461866 48 H 10.447007 10.245200 6.322058 9.320999 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893961 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869668690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2307 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000584 -0.000003188 -0.000001927 2 9 0.000000391 -0.000002426 -0.000000357 3 9 -0.000000202 0.000001269 0.000000242 4 8 -0.000000293 0.000001428 0.000000661 5 7 -0.000000030 -0.000001122 0.000002854 6 7 0.000000030 -0.000000232 -0.000001400 7 7 -0.000000310 0.000000208 0.000003837 8 7 -0.000000120 -0.000001172 0.000005160 9 7 -0.000000353 0.000002783 -0.000000601 10 6 0.000000029 0.000000008 0.000000164 11 6 0.000000188 -0.000000440 -0.000001573 12 6 0.000000163 -0.000001404 0.000001397 13 6 -0.000000051 0.000000373 0.000000188 14 6 0.000000016 0.000001031 -0.000002798 15 6 0.000000338 -0.000001048 -0.000001716 16 6 0.000000160 -0.000000876 -0.000000009 17 6 -0.000000365 0.000001915 0.000000428 18 6 0.000000286 -0.000001107 -0.000001635 19 6 0.000000077 -0.000000609 -0.000000066 20 6 -0.000000351 0.000002250 0.000000501 21 6 0.000000077 -0.000002012 0.000003807 22 6 0.000000557 -0.000002761 -0.000001758 23 6 -0.000000185 0.000000976 0.000000183 24 6 0.000000203 -0.000000311 -0.000001339 25 6 -0.000000277 0.000000015 0.000005061 26 6 0.000000206 -0.000001123 -0.000001703 27 6 -0.000000178 0.000001277 -0.000000765 28 6 0.000000133 -0.000000361 -0.000001443 29 6 -0.000000313 0.000002118 -0.000000638 30 6 -0.000000068 0.000001306 -0.000000998 31 6 -0.000000355 0.000002067 -0.000000709 32 1 0.000000343 -0.000001425 -0.000002028 33 1 0.000000110 -0.000001421 0.000001580 34 1 0.000000339 -0.000002598 0.000000931 35 1 -0.000000169 0.000002006 -0.000002396 36 1 -0.000000061 0.000001486 -0.000002796 37 1 0.000000147 0.000000675 -0.000004048 38 1 -0.000000348 0.000001544 0.000001829 39 1 -0.000000497 0.000002891 0.000000672 40 1 0.000000264 -0.000001607 -0.000000265 41 1 -0.000000586 0.000003472 0.000000709 42 1 0.000000288 -0.000003148 0.000003253 43 1 0.000000706 -0.000003738 -0.000001858 44 1 -0.000000542 0.000001039 0.000006042 45 1 0.000000513 -0.000002364 -0.000002153 46 1 -0.000000263 0.000001957 -0.000000555 47 1 0.000000275 -0.000000978 -0.000001764 48 1 -0.000000508 0.000003380 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006042 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000028 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= -1.00D-11 DEPred=-7.88D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.46486471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A47 2.20384 -0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 -0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 -0.00000 0.00000 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-0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 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=-3.817303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554403 2.612621 2 9 0 -3.554106 -0.918752 1.742606 3 9 0 -6.940542 -0.985282 -1.485652 4 8 0 -0.784113 0.303311 -1.225325 5 7 0 -2.199470 2.004269 0.782244 6 7 0 1.568150 -1.038737 0.239119 7 7 0 -1.991288 2.741565 -0.328077 8 7 0 -3.824359 3.467285 0.764418 9 7 0 8.693696 0.786792 -1.728501 10 6 0 -1.506139 -0.181085 -0.119020 11 6 0 -0.868130 -1.540059 0.288635 12 6 0 -1.384162 0.833182 1.043654 13 6 0 -2.976524 -0.398000 -0.489640 14 6 0 -0.782421 -2.491873 -0.907144 15 6 0 0.497503 -1.352350 0.898681 16 6 0 -3.934370 -0.761368 0.455051 17 6 0 -3.421654 -0.240908 -1.802848 18 6 0 2.667400 -0.934170 1.067759 19 6 0 -5.270291 -0.964686 0.156688 20 6 0 -4.753939 -0.436100 -2.156029 21 6 0 -3.301372 2.439522 1.411866 22 6 0 2.413735 -1.176027 2.390432 23 6 0 -5.653378 -0.794679 -1.165173 24 6 0 3.971998 -0.574264 0.481011 25 6 0 -2.989399 3.607823 -0.294021 26 6 0 5.156444 -0.667302 1.223907 27 6 0 4.031439 -0.129796 -0.846029 28 6 0 6.373272 -0.316104 0.661461 29 6 0 5.243949 0.222401 -1.419620 30 6 0 6.418300 0.131037 -0.664591 31 6 0 7.678716 0.494285 -1.254010 32 1 0 -1.521194 -1.971804 1.054353 33 1 0 -0.339205 1.142133 1.125812 34 1 0 -1.713619 0.407247 1.991256 35 1 0 -0.121854 -2.073017 -1.666953 36 1 0 -1.771673 -2.649996 -1.342620 37 1 0 -0.383971 -3.456951 -0.587166 38 1 0 -1.023636 1.239225 -1.344000 39 1 0 -2.696361 0.033127 -2.559916 40 1 0 -5.980226 -1.242340 0.925492 41 1 0 -5.096630 -0.315149 -3.176442 42 1 0 -3.668948 1.986816 2.322303 43 1 0 3.092686 -1.145360 3.229624 44 1 0 -3.111387 4.364561 -1.055516 45 1 0 5.134146 -1.028121 2.246445 46 1 0 3.113991 -0.062441 -1.418660 47 1 0 7.288008 -0.391252 1.238444 48 1 0 5.287292 0.568611 -2.446152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533268 4.239683 6.295226 0.000000 5 N 4.974406 3.361753 6.046365 2.987780 0.000000 6 N 2.561299 5.339698 8.681909 3.078771 4.873380 7 N 5.886122 4.486430 6.302737 2.864858 1.348984 8 N 7.043145 4.501912 5.882072 4.817977 2.186549 9 N 9.345891 12.843914 15.736220 9.503463 11.244872 10 C 3.802852 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569207 2.875146 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953731 4.144650 6.366077 2.813235 5.007729 15 C 1.744948 4.161220 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635555 18 C 2.535283 6.258018 9.941583 4.324643 5.692307 19 C 6.533479 2.337207 2.342529 4.862466 4.316939 20 C 7.371677 4.107543 2.352072 4.143966 4.595015 21 C 5.818017 3.383972 5.776543 4.225490 1.341662 22 C 1.715563 6.008411 10.127336 5.048601 5.829427 23 C 7.477916 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638884 11.095956 5.128578 6.695266 25 C 7.008526 4.995660 6.174799 4.080492 2.086557 26 C 4.699586 8.729603 12.400802 6.498542 7.838484 27 C 4.972452 8.053818 11.023854 4.849844 6.784522 28 C 6.074762 10.004244 13.502427 7.427771 8.882039 29 C 6.290036 9.418476 12.244374 6.031735 7.964154 30 C 6.756562 10.312398 13.430524 7.226261 8.936906 31 C 8.190393 11.711220 14.695765 8.465032 10.198281 32 H 2.790082 2.390679 6.065821 3.303992 4.042679 33 H 3.267983 3.868239 7.411025 2.535628 2.078918 34 H 3.213940 2.281994 6.430300 3.349802 2.061125 35 H 4.399205 4.973709 6.907283 2.506104 5.190310 36 H 4.819701 3.961426 5.432213 3.116256 5.134222 37 H 3.893086 4.681885 7.064350 3.834961 5.915762 38 H 5.159806 4.537321 6.322838 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911820 40 H 6.950556 2.580395 2.608046 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426273 42 H 5.674321 2.965056 5.834142 4.872589 2.128720 43 H 2.451873 6.814868 11.087160 6.080689 6.626971 44 H 7.964932 5.994905 6.593047 4.683887 3.127289 45 H 4.425598 8.703537 12.638374 6.989398 8.069771 46 H 4.903152 7.429024 10.097017 3.919995 6.111312 47 H 6.776311 10.866640 14.499145 8.468276 9.795860 48 H 7.116032 9.895871 12.363538 6.198610 8.278602 6 7 8 9 10 6 N 0.000000 7 N 5.223217 0.000000 8 N 7.046937 2.253966 0.000000 9 N 7.614295 10.952223 13.042292 0.000000 10 C 3.211710 2.970009 4.411939 10.371299 0.000000 11 C 2.487817 4.469242 5.834309 10.045476 1.555651 12 C 3.587130 2.427380 3.601532 10.452283 1.547717 13 C 4.647117 3.294489 4.151133 11.795446 1.531810 14 C 2.991774 5.402365 6.896308 10.060868 2.546498 15 C 1.296017 4.945620 6.474983 8.868799 2.534198 16 C 5.513736 4.081593 4.241382 12.908631 2.561756 17 C 5.450166 3.621608 4.528104 12.159087 2.551089 18 C 1.380554 6.096126 7.849061 6.862727 4.403863 19 C 6.839339 4.972239 4.701322 14.199104 3.854723 20 C 6.787393 4.590338 4.962816 13.509890 3.842218 21 C 6.098022 2.198853 1.322498 12.509000 3.526195 22 C 2.315602 6.491691 7.944690 7.762485 4.759483 23 C 7.360846 5.159133 5.023242 14.444961 4.320940 24 C 2.460231 6.870962 8.786218 5.387842 5.524909 25 C 6.530391 1.322040 1.355434 12.104158 4.072653 26 C 3.739469 8.069641 9.897513 4.831486 6.813947 27 C 2.841041 6.692251 8.788976 4.832756 5.585333 28 C 4.877475 8.960713 10.877329 3.508941 7.919122 29 C 4.225327 7.738624 9.875905 3.509230 6.886077 30 C 5.070406 8.811882 10.866677 2.596025 7.949327 31 C 6.474458 9.970787 12.051287 1.157967 9.279326 32 H 3.328553 4.934363 5.913740 10.940663 2.140959 33 H 3.029922 2.720542 4.205143 9.479804 2.159224 34 H 3.991348 3.302339 3.914612 11.058610 2.200556 35 H 2.749356 5.335502 7.093311 9.268021 2.809226 36 H 4.031435 5.490579 6.787801 11.021995 2.768253 37 H 3.215786 6.408759 7.849082 10.085437 3.494241 38 H 3.796411 2.055596 4.153760 9.735455 1.936663 39 H 5.212441 3.579647 4.910908 11.445202 2.724058 40 H 7.582251 5.775341 5.182111 15.049420 4.715371 41 H 7.523891 5.205751 5.608552 13.909849 4.717778 42 H 6.396938 3.226252 2.154750 13.064610 3.916324 43 H 3.358377 7.322036 8.671750 7.725770 5.769960 44 H 7.264281 2.101882 2.150719 12.353677 4.910880 45 H 4.092163 8.462299 10.132122 5.636000 7.099738 46 H 2.467997 5.925849 8.084893 5.652460 4.800910 47 H 5.842488 9.918359 11.772752 3.488053 8.900780 48 H 4.860686 7.885791 10.086241 3.488010 7.219992 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547194 3.661642 1.395470 3.582552 4.888083 18 C 3.670709 4.420324 5.879358 4.269420 2.216284 19 C 4.441564 4.372762 2.449539 4.858499 5.828232 20 C 4.721718 4.817099 2.436700 4.643152 6.143973 21 C 4.797852 2.528162 3.431148 6.003464 5.391948 22 C 3.914168 4.502750 6.160766 4.777121 2.434822 23 C 5.056456 5.074944 2.789130 5.164616 6.511821 24 C 4.939292 5.566500 7.018204 5.311187 3.584966 25 C 5.598211 3.473441 4.010617 6.515594 6.179348 26 C 6.158890 6.712933 8.315884 6.568147 4.720254 27 C 5.223225 5.816095 7.022143 5.362499 4.126422 28 C 7.353568 7.851414 9.420744 7.641887 5.971159 29 C 6.586495 7.097368 8.296140 6.629258 5.512088 30 C 7.536131 8.018074 9.411334 7.667390 6.300801 31 C 8.920027 9.355740 10.719822 8.979326 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897964 4.203898 3.029681 35 H 2.159930 4.169749 3.512961 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687788 3.764322 3.749632 39 H 3.732505 3.917611 2.133168 3.573576 4.907362 40 H 5.160208 5.044359 3.426038 5.651288 6.478718 41 H 5.602444 5.736750 3.423540 5.338561 6.998338 42 H 4.941582 2.861129 3.751508 6.230571 5.525942 43 H 4.949067 5.360528 7.157288 5.826011 3.494441 44 H 6.457824 4.456508 4.797957 7.242706 7.037475 45 H 6.334226 6.884729 8.582901 6.862468 4.839427 46 H 4.577717 5.205623 6.170093 4.620153 3.725579 47 H 8.291229 8.760348 10.408983 8.610922 6.866593 48 H 7.057958 7.533727 8.547101 6.969686 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400276 4.187309 6.864871 4.128044 4.807184 22 C 6.649518 7.246366 1.368322 8.004908 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908625 7.745530 1.475054 9.256216 9.116745 25 C 4.532539 4.156457 7.381295 5.129664 4.788945 26 C 9.123754 9.106417 2.508175 10.485428 10.473448 27 C 8.096037 7.515082 2.483990 9.392799 8.887789 28 C 10.319319 10.100448 3.778964 11.672533 11.479001 29 C 9.419328 8.686438 3.763419 10.697812 10.046576 30 C 10.451209 9.912551 4.266727 11.768529 11.285608 31 C 11.805140 11.138220 5.704769 13.107077 12.500007 32 H 2.765454 3.843351 4.315226 3.984447 4.807866 33 H 4.122917 4.471168 3.654324 5.449174 5.722864 34 H 2.942333 4.211023 4.673925 4.230575 5.211022 35 H 4.556161 3.776741 4.068853 5.573193 4.937095 36 H 3.387594 2.956003 5.334731 4.162754 3.802220 37 H 4.577959 4.587846 4.291162 5.535415 5.539267 38 H 3.963752 2.855140 4.915687 5.014316 4.169084 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333106 4.694761 7.089100 3.995692 5.206071 43 H 7.564735 8.281331 2.213397 8.911508 9.543470 44 H 5.406872 4.676015 8.122760 5.876324 5.191864 45 H 9.247607 9.498326 2.735501 10.612419 10.840041 46 H 7.326574 6.549359 2.672384 8.578575 7.911235 47 H 11.255774 11.134133 4.655525 12.617840 12.511312 48 H 9.758323 8.770114 4.633547 10.981273 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757427 8.824175 0.000000 24 C 7.927882 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218976 8.157915 0.000000 26 C 9.012344 3.023579 11.071412 1.401236 9.323924 27 C 8.091329 3.766463 9.712858 1.400757 7.972871 28 C 10.087384 4.405308 12.173985 2.421843 10.196555 29 C 9.271217 4.947950 10.947645 2.421763 8.973075 30 C 10.203568 5.203664 12.117464 2.791818 10.036441 31 C 11.465304 6.617546 13.394553 4.229876 11.154567 32 H 4.770392 4.231080 4.835996 5.697104 5.925029 33 H 3.246456 3.814684 6.102481 4.684897 3.888325 34 H 2.643254 4.438598 5.189351 5.964097 4.134463 35 H 6.320718 4.867872 5.699447 4.860004 6.509970 36 H 5.985847 5.798785 4.305963 6.373700 6.460860 37 H 6.875736 4.679302 5.931983 5.331544 7.535596 38 H 3.771417 5.620939 5.059965 5.619232 3.252220 39 H 4.683143 7.216723 3.372613 7.354127 4.242477 40 H 4.579184 8.521093 2.162894 9.984521 5.827207 41 H 5.644797 9.388120 2.141289 9.781826 5.304573 42 H 1.081180 6.856183 4.882331 8.266410 3.151920 43 H 7.552457 1.079888 9.794429 2.941804 8.485315 44 H 3.135258 8.549834 5.752521 8.770818 1.080467 45 H 9.158551 2.728231 11.316550 2.161789 9.692158 46 H 7.445037 4.029841 8.801544 2.146367 7.210202 47 H 10.962587 5.069662 13.168887 3.406335 11.134008 48 H 9.599467 5.890130 11.099447 3.406530 9.075907 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151112 8.075784 7.530089 8.391202 33 H 5.786695 4.960695 6.884724 6.204575 7.063408 34 H 6.995802 6.429953 8.227356 7.750871 8.559084 35 H 6.180092 4.658312 7.120036 5.841401 6.973965 36 H 7.649637 6.346190 8.706521 7.581263 8.675801 37 H 6.462068 5.534692 7.555417 6.775257 7.690939 38 H 6.958620 5.260797 7.820177 6.349983 7.554607 39 H 8.744968 6.944584 9.631068 8.024003 9.310150 40 H 11.155498 10.227877 12.390985 11.559720 12.575292 41 H 11.163002 9.422677 12.094964 10.502522 11.794155 42 H 9.281075 8.591527 10.435899 9.826234 10.682603 43 H 2.917282 4.303902 4.247984 5.302280 5.277671 44 H 9.943463 8.441747 10.715194 9.332830 10.435060 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388702 3.331487 0.000000 34 H 9.937569 2.564118 1.782712 0.000000 35 H 8.222557 3.061683 4.264267 4.697651 0.000000 36 H 9.960131 2.503630 4.746089 4.523807 1.777639 37 H 9.003548 2.488679 4.907940 4.832003 1.774801 38 H 8.734642 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296941 4.513388 4.671073 3.444026 40 H 13.940330 4.520142 6.127557 4.696906 6.459978 41 H 12.944513 5.781684 6.577701 6.218659 5.487901 42 H 11.991127 4.678804 3.637618 2.535338 6.706585 43 H 6.619900 5.167466 4.629960 5.200453 5.930454 44 H 11.464937 6.865113 4.777785 5.186223 7.124155 45 H 4.587563 6.826798 5.993614 7.001235 6.635663 46 H 4.601497 5.589847 4.455323 5.929077 3.817690 47 H 2.673790 8.951763 7.780638 9.068275 8.134846 48 H 2.673132 8.066146 6.689195 8.290319 6.069943 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960505 4.799587 0.000000 39 H 3.088043 4.628124 2.393978 0.000000 40 H 4.983748 6.205699 5.989703 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502537 4.297242 42 H 6.207361 6.992186 4.582394 5.347793 4.209576 43 H 6.843342 5.656721 6.599120 8.271679 9.361418 44 H 7.147116 8.296638 3.769569 4.603997 6.602422 45 H 7.949981 6.661696 7.480003 9.249011 11.194645 46 H 5.529099 4.944675 4.338187 5.922144 9.465304 47 H 9.687189 8.461124 8.854993 10.690896 13.299184 48 H 7.836211 7.198903 6.441450 8.002400 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129724 0.000000 43 H 10.430332 7.506893 0.000000 44 H 5.508104 4.168238 9.338746 0.000000 45 H 11.601070 9.305378 2.268909 10.390996 0.000000 46 H 8.400474 8.012647 4.772810 7.647585 4.294946 47 H 13.148242 11.264316 4.704700 11.663079 2.461866 48 H 10.447019 10.245179 6.322058 9.320993 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870726499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3072 1976. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000666 -0.000003117 -0.000001925 2 9 0.000000396 -0.000002431 -0.000000340 3 9 -0.000000240 0.000001265 0.000000206 4 8 -0.000000232 0.000001409 0.000000617 5 7 -0.000000035 -0.000001186 0.000003073 6 7 0.000000163 -0.000000197 -0.000001538 7 7 -0.000000220 0.000000279 0.000003985 8 7 -0.000000171 -0.000001339 0.000005020 9 7 -0.000000413 0.000002737 -0.000000584 10 6 -0.000000076 0.000000021 0.000000176 11 6 0.000000150 -0.000000447 -0.000001634 12 6 0.000000121 -0.000001381 0.000001385 13 6 -0.000000126 0.000000309 0.000000233 14 6 0.000000005 0.000001035 -0.000002777 15 6 0.000000207 -0.000001110 -0.000001611 16 6 0.000000187 -0.000000865 -0.000000164 17 6 -0.000000280 0.000001938 0.000000544 18 6 0.000000284 -0.000001152 -0.000001392 19 6 0.000000126 -0.000000627 -0.000000063 20 6 -0.000000392 0.000002266 0.000000452 21 6 0.000000145 -0.000002013 0.000003639 22 6 0.000000502 -0.000002762 -0.000001809 23 6 -0.000000152 0.000000953 0.000000297 24 6 0.000000059 -0.000000300 -0.000001363 25 6 -0.000000367 0.000000207 0.000005070 26 6 0.000000388 -0.000001132 -0.000001657 27 6 -0.000000117 0.000001376 -0.000000897 28 6 0.000000186 -0.000000284 -0.000001656 29 6 -0.000000171 0.000002105 -0.000000557 30 6 -0.000000143 0.000001270 -0.000000927 31 6 -0.000000380 0.000002069 -0.000000705 32 1 0.000000354 -0.000001436 -0.000002002 33 1 0.000000134 -0.000001433 0.000001581 34 1 0.000000348 -0.000002588 0.000000935 35 1 -0.000000159 0.000002010 -0.000002414 36 1 -0.000000051 0.000001485 -0.000002791 37 1 0.000000154 0.000000657 -0.000004049 38 1 -0.000000342 0.000001548 0.000001813 39 1 -0.000000502 0.000002929 0.000000659 40 1 0.000000274 -0.000001622 -0.000000273 41 1 -0.000000593 0.000003490 0.000000684 42 1 0.000000274 -0.000003159 0.000003216 43 1 0.000000686 -0.000003735 -0.000001911 44 1 -0.000000537 0.000001039 0.000006059 45 1 0.000000491 -0.000002398 -0.000002092 46 1 -0.000000295 0.000001947 -0.000000568 47 1 0.000000227 -0.000000990 -0.000001760 48 1 -0.000000529 0.000003358 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006059 RMS 0.000001655 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 0.000000051 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= -8.32D-11 DEPred=-3.82D-12 R= 2.18D+01 Trust test= 2.18D+01 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.42176506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 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3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 -0.00000 0.00000 0.00000 0.00000 -3.12636 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95576 0.00000 0.00000 0.00000 0.00000 -2.95576 D90 0.18594 -0.00000 0.00000 0.00000 0.00000 0.18594 D91 0.19428 -0.00000 0.00000 0.00000 0.00000 0.19428 D92 -2.94720 -0.00000 0.00000 0.00000 0.00000 -2.94720 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 -0.00000 0.00000 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-0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.501377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755242 -1.554369 2.612632 2 9 0 -3.554114 -0.918778 1.742599 3 9 0 -6.940530 -0.985293 -1.485680 4 8 0 -0.784108 0.303329 -1.225303 5 7 0 -2.199490 2.004270 0.782260 6 7 0 1.568155 -1.038731 0.239124 7 7 0 -1.991289 2.741580 -0.328048 8 7 0 -3.824397 3.467266 0.764407 9 7 0 8.693704 0.786745 -1.728530 10 6 0 -1.506140 -0.181076 -0.119006 11 6 0 -0.868125 -1.540049 0.288647 12 6 0 -1.384179 0.833186 1.043674 13 6 0 -2.976521 -0.397997 -0.489638 14 6 0 -0.782414 -2.491860 -0.907135 15 6 0 0.497508 -1.352335 0.898690 16 6 0 -3.934371 -0.761383 0.455043 17 6 0 -3.421645 -0.240892 -1.802847 18 6 0 2.667406 -0.934157 1.067762 19 6 0 -5.270289 -0.964707 0.156670 20 6 0 -4.753926 -0.436088 -2.156038 21 6 0 -3.301414 2.439503 1.411858 22 6 0 2.413742 -1.175999 2.390438 23 6 0 -5.653368 -0.794685 -1.165191 24 6 0 3.972005 -0.574262 0.481008 25 6 0 -2.989412 3.607825 -0.294008 26 6 0 5.156452 -0.667299 1.223902 27 6 0 4.031445 -0.129808 -0.846037 28 6 0 6.373280 -0.316112 0.661449 29 6 0 5.243955 0.222376 -1.419635 30 6 0 6.418307 0.131014 -0.664608 31 6 0 7.678724 0.494248 -1.254033 32 1 0 -1.521187 -1.971797 1.054364 33 1 0 -0.339225 1.142142 1.125845 34 1 0 -1.713645 0.407246 1.991270 35 1 0 -0.121853 -2.072998 -1.666946 36 1 0 -1.771667 -2.649990 -1.342606 37 1 0 -0.383955 -3.456935 -0.587160 38 1 0 -1.023631 1.239245 -1.343973 39 1 0 -2.696349 0.033158 -2.559907 40 1 0 -5.980226 -1.242374 0.925466 41 1 0 -5.096613 -0.315126 -3.176451 42 1 0 -3.669006 1.986783 2.322281 43 1 0 3.092693 -1.145323 3.229629 44 1 0 -3.111391 4.364570 -1.055499 45 1 0 5.134155 -1.028108 2.246443 46 1 0 3.113995 -0.062455 -1.418667 47 1 0 7.288016 -0.391259 1.238431 48 1 0 5.287298 0.568575 -2.446170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442013 0.000000 3 F 8.737558 4.679105 0.000000 4 O 4.533254 4.239684 6.295226 0.000000 5 N 4.974396 3.361766 6.046363 2.987778 0.000000 6 N 2.561299 5.339706 8.681908 3.078768 4.873397 7 N 5.886104 4.486449 6.302752 2.864859 1.348984 8 N 7.043142 4.501921 5.882045 4.817966 2.186550 9 N 9.345892 12.843932 15.736212 9.503465 11.244915 10 C 3.802846 2.864258 5.661021 1.407079 2.463484 11 C 2.834861 3.116808 6.350597 2.386869 3.818165 12 C 3.569198 2.875151 6.370050 2.406053 1.450692 13 C 4.988720 2.363833 4.129211 2.416555 2.827081 14 C 3.953737 4.144635 6.366070 2.813240 5.007729 15 C 1.744948 4.161225 7.819485 2.982467 4.307453 16 C 5.222690 1.351728 3.585183 3.725765 3.281116 17 C 6.218365 3.612100 3.610718 2.754330 3.635546 18 C 2.535283 6.258031 9.941585 4.324635 5.692323 19 C 6.533489 2.337207 2.342529 4.862466 4.316943 20 C 7.371682 4.107543 2.352072 4.143967 4.595007 21 C 5.818018 3.383977 5.776514 4.225480 1.341662 22 C 1.715563 6.008424 10.127342 5.048588 5.829430 23 C 7.477925 3.588525 1.340086 4.991888 4.853452 24 C 3.981456 7.638898 11.095955 5.128574 6.695291 25 C 7.008512 4.995678 6.174800 4.080486 2.086557 26 C 4.699586 8.729619 12.400803 6.498536 7.838508 27 C 4.972452 8.053832 11.023848 4.849846 6.784555 28 C 6.074763 10.004261 13.502426 7.427768 8.882069 29 C 6.290036 9.418491 12.244367 6.031738 7.964193 30 C 6.756562 10.312414 13.430519 7.226262 8.936942 31 C 8.190393 11.711238 14.695758 8.465034 10.198322 32 H 2.790085 2.390671 6.065830 3.303992 4.042678 33 H 3.267961 3.868241 7.411023 2.535631 2.078918 34 H 3.213942 2.281995 6.430293 3.349803 2.061125 35 H 4.399212 4.973695 6.907266 2.506105 5.190309 36 H 4.819706 3.961402 5.432204 3.116268 5.134222 37 H 3.893096 4.681872 7.064349 3.834963 5.915762 38 H 5.159786 4.537326 6.322843 0.973340 2.547307 39 H 6.417857 4.489265 4.494917 2.347515 3.911808 40 H 6.950568 2.580395 2.608046 5.832208 4.985496 41 H 8.324267 5.190448 2.589954 4.773590 5.426262 42 H 5.674331 2.965049 5.834096 4.872577 2.128720 43 H 2.451873 6.814883 11.087169 6.080674 6.626972 44 H 7.964915 5.994925 6.593057 4.683883 3.127289 45 H 4.425599 8.703552 12.638378 6.989391 8.069789 46 H 4.903152 7.429036 10.097010 3.920000 6.111347 47 H 6.776312 10.866658 14.499145 8.468272 9.795888 48 H 7.116032 9.895886 12.363528 6.198616 8.278645 6 7 8 9 10 6 N 0.000000 7 N 5.223225 0.000000 8 N 7.046953 2.253966 0.000000 9 N 7.614294 10.952251 13.042346 0.000000 10 C 3.211716 2.970014 4.411931 10.371310 0.000000 11 C 2.487817 4.469246 5.834303 10.045474 1.555651 12 C 3.587151 2.427380 3.601532 10.452320 1.547717 13 C 4.647119 3.294501 4.151118 11.795449 1.531810 14 C 2.991767 5.402372 6.896296 10.060853 2.546498 15 C 1.296017 4.945618 6.474986 8.868798 2.534198 16 C 5.513740 4.081611 4.241376 12.908639 2.561756 17 C 5.450165 3.621614 4.528072 12.159080 2.551089 18 C 1.380554 6.096128 7.849080 6.862727 4.403866 19 C 6.839341 4.972258 4.701311 14.199107 3.854723 20 C 6.787392 4.590346 4.962781 13.509879 3.842218 21 C 6.098042 2.198852 1.322498 12.509057 3.526186 22 C 2.315602 6.491679 7.944700 7.762486 4.759481 23 C 7.360846 5.159148 5.023217 14.444956 4.320940 24 C 2.460230 6.870972 8.786248 5.387842 5.524915 25 C 6.530401 1.322040 1.355434 12.104195 4.072652 26 C 3.739468 8.069648 9.897546 4.831486 6.813952 27 C 2.841041 6.692272 8.789012 4.832755 5.585342 28 C 4.877475 8.960726 10.877369 3.508941 7.919129 29 C 4.225326 7.738651 9.875949 3.509230 6.886087 30 C 5.070406 8.811903 10.866722 2.596025 7.949336 31 C 6.474457 9.970813 12.051337 1.157967 9.279336 32 H 3.328552 4.934368 5.913735 10.940660 2.140959 33 H 3.029947 2.720537 4.205147 9.479851 2.159224 34 H 3.991375 3.302339 3.914613 11.058655 2.200556 35 H 2.749352 5.335504 7.093296 9.268008 2.809224 36 H 4.031431 5.490591 6.787785 11.021981 2.768256 37 H 3.215772 6.408764 7.849072 10.085408 3.494241 38 H 3.796409 2.055596 4.153750 9.735463 1.936664 39 H 5.212439 3.579645 4.910871 11.445191 2.724058 40 H 7.582255 5.775362 5.182108 15.049426 4.715371 41 H 7.523888 5.205755 5.608510 13.909832 4.717778 42 H 6.396963 3.226252 2.154750 13.064676 3.916311 43 H 3.358377 7.322019 8.671761 7.725771 5.769957 44 H 7.264287 2.101882 2.150719 12.353707 4.910880 45 H 4.092163 8.462299 10.132150 5.636000 7.099742 46 H 2.467997 5.925875 8.084926 5.652460 4.800921 47 H 5.842487 9.918370 11.772793 3.488053 8.900787 48 H 4.860685 7.885824 10.086288 3.488009 7.220004 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530298 0.000000 14 C 1.530747 3.901757 3.061482 0.000000 15 C 1.507429 2.887606 3.860970 2.489522 0.000000 16 C 3.167944 3.064737 1.393537 3.845115 4.493060 17 C 3.547198 3.661638 1.395470 3.582555 4.888084 18 C 3.670709 4.420342 5.879360 4.269416 2.216284 19 C 4.441563 4.372762 2.449539 4.858487 5.828235 20 C 4.721722 4.817095 2.436700 4.643152 6.143975 21 C 4.797846 2.528162 3.431129 6.003451 5.391955 22 C 3.914168 4.502755 6.160768 4.777122 2.434823 23 C 5.056457 5.074941 2.789130 5.164609 6.511824 24 C 4.939292 5.566526 7.018207 5.311179 3.584966 25 C 5.598210 3.473441 4.010617 6.515591 6.179347 26 C 6.158890 6.712957 8.315888 6.568140 4.720254 27 C 5.223224 5.816128 7.022146 5.362487 4.126422 28 C 7.353567 7.851442 9.420747 7.641877 5.971159 29 C 6.586494 7.097404 8.296143 6.629243 5.512088 30 C 7.536129 8.018108 9.411337 7.667378 6.300801 31 C 8.920026 9.355776 10.719825 8.979312 7.721007 32 H 1.095088 2.808347 2.641739 2.159567 2.117332 33 H 2.859158 1.092764 3.455017 4.187529 2.640859 34 H 2.721357 1.089914 2.897960 4.203898 3.029695 35 H 2.159931 4.169753 3.512950 1.090458 2.735955 36 H 2.170102 4.239929 2.692713 1.092365 3.443322 37 H 2.162385 4.697362 4.010986 1.092027 2.722879 38 H 3.227088 2.448619 2.687792 3.764327 3.749624 39 H 3.732511 3.917606 2.133169 3.573586 4.907362 40 H 5.160205 5.044360 3.426037 5.651273 6.478722 41 H 5.602450 5.736745 3.423540 5.338565 6.998340 42 H 4.941573 2.861129 3.751479 6.230553 5.525953 43 H 4.949067 5.360530 7.157290 5.826013 3.494441 44 H 6.457824 4.456508 4.797961 7.242705 7.037471 45 H 6.334226 6.884747 8.582904 6.862464 4.839427 46 H 4.577716 5.205657 6.170095 4.620139 3.725579 47 H 8.291228 8.760375 10.408987 8.610913 6.866593 48 H 7.057956 7.533766 8.547104 6.969670 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632400 6.767389 0.000000 19 C 1.383851 2.789462 7.989870 0.000000 20 C 2.755944 1.392055 8.106610 2.427897 0.000000 21 C 3.400265 4.187278 6.864896 4.128027 4.807150 22 C 6.649526 7.246365 1.368321 8.004917 8.520174 23 C 2.362461 2.386186 8.616311 1.386713 1.385411 24 C 7.908632 7.745526 1.475054 9.256221 9.116741 25 C 4.532550 4.156446 7.381302 5.129674 4.788935 26 C 9.123763 9.106414 2.508175 10.485435 10.473444 27 C 8.096043 7.515076 2.483990 9.392802 8.887781 28 C 10.319328 10.100444 3.778964 11.672539 11.478995 29 C 9.419335 8.686432 3.763419 10.697814 10.046566 30 C 10.451217 9.912545 4.266727 11.768533 11.285600 31 C 11.805148 11.138214 5.704769 13.107081 12.499997 32 H 2.765456 3.843362 4.315227 3.984452 4.807878 33 H 4.122918 4.471166 3.654343 5.449174 5.722861 34 H 2.942331 4.211018 4.673953 4.230571 5.211015 35 H 4.556146 3.776733 4.068851 5.573175 4.937083 36 H 3.387575 2.956012 5.334728 4.162735 3.802224 37 H 4.577951 4.587852 4.291151 5.535408 5.539273 38 H 3.963757 2.855142 4.915678 5.014322 4.169087 39 H 3.354686 1.083650 6.547179 3.873072 2.148703 40 H 2.153642 3.872079 8.654292 1.082662 3.413147 41 H 3.838971 2.167445 8.869979 3.400267 1.083194 42 H 3.333079 4.694721 7.089135 3.995656 5.206025 43 H 7.564745 8.281329 2.213397 8.911519 9.543472 44 H 5.406887 4.676010 8.122761 5.876341 5.191861 45 H 9.247616 9.498324 2.735501 10.612427 10.840040 46 H 7.326578 6.549353 2.672384 8.578576 7.911226 47 H 11.255783 11.134129 4.655525 12.617848 12.511307 48 H 9.758329 8.770107 4.633547 10.981273 10.095529 21 22 23 24 25 21 C 0.000000 22 C 6.833189 0.000000 23 C 4.757399 8.824181 0.000000 24 C 7.927918 2.536965 9.767618 0.000000 25 C 2.091005 7.699695 5.218977 8.157930 0.000000 26 C 9.012382 3.023580 11.071414 1.401236 9.323939 27 C 8.091370 3.766463 9.712854 1.400757 7.972896 28 C 10.087429 4.405309 12.173985 2.421843 10.196577 29 C 9.271264 4.947950 10.947640 2.421763 8.973106 30 C 10.203617 5.203665 12.117461 2.791818 10.036471 31 C 11.465357 6.617547 13.394548 4.229876 11.154602 32 H 4.770385 4.231081 4.836005 5.697104 5.925030 33 H 3.246461 3.814683 6.102480 4.684929 3.888324 34 H 2.643255 4.438617 5.189345 5.964131 4.134464 35 H 6.320705 4.867876 5.699430 4.859998 6.509963 36 H 5.985828 5.798785 4.305954 6.373694 6.460860 37 H 6.875727 4.679302 5.931982 5.331526 7.535594 38 H 3.771408 5.620921 5.059970 5.619229 3.252214 39 H 4.683110 7.216717 3.372613 7.354119 4.242456 40 H 4.579173 8.521106 2.162894 9.984528 5.827223 41 H 5.644759 9.388119 2.141289 9.781819 5.304557 42 H 1.081180 6.856213 4.882286 8.266456 3.151920 43 H 7.552475 1.079887 9.794436 2.941805 8.485308 44 H 3.135258 8.549823 5.752530 8.770827 1.080467 45 H 9.158585 2.728232 11.316554 2.161789 9.692167 46 H 7.445075 4.029840 8.801538 2.146367 7.210229 47 H 10.962633 5.069663 13.168887 3.406335 11.134028 48 H 9.599517 5.890130 11.099440 3.406530 9.075944 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151111 8.075783 7.530087 8.391200 33 H 5.786723 4.960739 6.884758 6.204623 7.063451 34 H 6.995836 6.429992 8.227394 7.750913 8.559126 35 H 6.180088 4.658300 7.120029 5.841387 6.973955 36 H 7.649631 6.346180 8.706513 7.581252 8.675790 37 H 6.462052 5.534668 7.555396 6.775229 7.690914 38 H 6.958614 5.260802 7.820175 6.349991 7.554612 39 H 8.744961 6.944575 9.631059 8.023993 9.310139 40 H 11.155508 10.227882 12.390995 11.559725 12.575299 41 H 11.162995 9.422665 12.094954 10.502507 11.794142 42 H 9.281126 8.591574 10.435957 9.826289 10.682663 43 H 2.917283 4.303902 4.247986 5.302281 5.277672 44 H 9.943470 8.441766 10.715208 9.332855 10.435082 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800430 0.000000 33 H 8.388748 3.331480 0.000000 34 H 9.937613 2.564113 1.782712 0.000000 35 H 8.222545 3.061683 4.264277 4.697654 0.000000 36 H 9.960119 2.503628 4.746094 4.523802 1.777639 37 H 9.003520 2.488680 4.907942 4.832004 1.774800 38 H 8.734649 4.038610 2.564730 3.506021 3.447966 39 H 10.467094 4.296953 4.513385 4.671067 3.444025 40 H 13.940336 4.520144 6.127557 4.696903 6.459959 41 H 12.944497 5.781698 6.577698 6.218652 5.487892 42 H 11.991191 4.678792 3.637626 2.535339 6.706568 43 H 6.619901 5.167468 4.629954 5.200470 5.930458 44 H 11.464963 6.865116 4.777782 5.186223 7.124149 45 H 4.587563 6.826798 5.993631 7.001265 6.635663 46 H 4.601496 5.589846 4.455371 5.929115 3.817675 47 H 2.673790 8.951762 7.780669 9.068312 8.134840 48 H 2.673132 8.066144 6.689247 8.290362 6.069927 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960518 4.799589 0.000000 39 H 3.088065 4.628136 2.393977 0.000000 40 H 4.983724 6.205688 5.989709 4.955669 0.000000 41 H 4.457560 6.227723 4.728977 2.502537 4.297242 42 H 6.207331 6.992172 4.582384 5.347755 4.209547 43 H 6.843343 5.656722 6.599100 8.271672 9.361434 44 H 7.147122 8.296637 3.769565 4.603981 6.602444 45 H 7.949978 6.661685 7.479993 9.249004 11.194657 46 H 5.529088 4.944649 4.338197 5.922134 9.465306 47 H 9.687181 8.461105 8.854990 10.690887 13.299195 48 H 7.836198 7.198872 6.441464 8.002389 11.899771 41 42 43 44 45 41 H 0.000000 42 H 6.129674 0.000000 43 H 10.430332 7.506927 0.000000 44 H 5.508094 4.168238 9.338731 0.000000 45 H 11.601066 9.305427 2.268911 10.390997 0.000000 46 H 8.400460 8.012689 4.772809 7.647606 4.294946 47 H 13.148233 11.264376 4.704701 11.663092 2.461866 48 H 10.447001 10.245234 6.322059 9.321025 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617845 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9867800583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1536 402. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000551 -0.000003235 -0.000001883 2 9 0.000000422 -0.000002400 -0.000000299 3 9 -0.000000152 0.000001285 0.000000272 4 8 -0.000000321 0.000001406 0.000000648 5 7 -0.000000013 -0.000001152 0.000002849 6 7 0.000000076 -0.000000171 -0.000001351 7 7 -0.000000405 0.000000135 0.000003533 8 7 0.000000070 -0.000001094 0.000005216 9 7 -0.000000367 0.000002808 -0.000000571 10 6 0.000000135 0.000000006 0.000000163 11 6 0.000000187 -0.000000458 -0.000001564 12 6 0.000000158 -0.000001489 0.000001411 13 6 0.000000062 0.000000411 0.000000208 14 6 0.000000024 0.000001051 -0.000002806 15 6 0.000000345 -0.000001033 -0.000001748 16 6 0.000000048 -0.000000907 0.000000042 17 6 -0.000000443 0.000001891 0.000000306 18 6 0.000000286 -0.000001060 -0.000001728 19 6 0.000000016 -0.000000576 -0.000000117 20 6 -0.000000350 0.000002227 0.000000550 21 6 -0.000000056 -0.000001866 0.000003923 22 6 0.000000596 -0.000002793 -0.000001819 23 6 -0.000000182 0.000000993 0.000000145 24 6 0.000000164 -0.000000332 -0.000001353 25 6 -0.000000340 -0.000000046 0.000005153 26 6 0.000000105 -0.000001151 -0.000001722 27 6 -0.000000212 0.000001233 -0.000000663 28 6 0.000000147 -0.000000415 -0.000001266 29 6 -0.000000502 0.000002150 -0.000000726 30 6 -0.000000175 0.000001290 -0.000000935 31 6 -0.000000051 0.000002138 -0.000000867 32 1 0.000000334 -0.000001429 -0.000002026 33 1 0.000000128 -0.000001404 0.000001570 34 1 0.000000333 -0.000002591 0.000000942 35 1 -0.000000172 0.000002003 -0.000002386 36 1 -0.000000074 0.000001489 -0.000002804 37 1 0.000000141 0.000000676 -0.000004039 38 1 -0.000000365 0.000001551 0.000001835 39 1 -0.000000473 0.000002858 0.000000670 40 1 0.000000269 -0.000001580 -0.000000266 41 1 -0.000000570 0.000003451 0.000000720 42 1 0.000000333 -0.000003132 0.000003290 43 1 0.000000716 -0.000003758 -0.000001834 44 1 -0.000000533 0.000000994 0.000006036 45 1 0.000000521 -0.000002367 -0.000002173 46 1 -0.000000237 0.000001958 -0.000000546 47 1 0.000000309 -0.000000974 -0.000001764 48 1 -0.000000486 0.000003408 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006036 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000117 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= 7.73D-11 DEPred=-1.50D-11 R=-5.15D+00 Trust test=-5.15D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.18821272D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243791D-03 Quartic linear search produced a step of -0.92655. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 -0.00000 0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 R43 2.61872 0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 -0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 -0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 -0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 0.00000 -0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 0.00000 1.91183 A20 1.88219 -0.00000 -0.00000 0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 0.00000 0.00000 -0.00000 0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 0.00000 2.18044 A39 2.07456 0.00000 -0.00000 0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 A41 2.15999 -0.00000 -0.00000 0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 0.00000 -0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 0.00000 2.07596 A47 2.20384 -0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 0.00000 2.06710 A52 2.12485 -0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 -0.00000 -0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 0.00000 2.21831 A57 1.92133 0.00000 -0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 -0.00000 -0.00000 0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 -0.00000 0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 -0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 -0.00000 0.00000 2.00121 A67 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 0.00000 2.09967 A71 2.07719 -0.00000 -0.00000 0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 -0.00000 0.00000 2.10543 A73 2.07652 0.00000 -0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 -0.00000 -0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 -0.00000 0.00000 2.10287 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 -0.00000 -0.00000 0.00000 -0.00000 2.09236 A81 2.10013 -0.00000 -0.00000 0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 -0.00000 0.00000 -0.00000 2.09098 A83 2.09207 0.00000 0.00000 -0.00000 0.00000 2.09207 A84 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00626 D2 -3.13743 0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 -0.00000 0.00000 -0.00624 D4 3.12639 -0.00000 -0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 -0.00001 -0.00000 -0.00001 -2.89692 D6 -0.81804 -0.00000 -0.00001 -0.00000 -0.00001 -0.81805 D7 1.30441 0.00000 -0.00001 -0.00000 -0.00001 1.30441 D8 3.02887 0.00000 0.00001 0.00000 0.00001 3.02888 D9 0.01426 0.00000 -0.00000 -0.00000 -0.00000 0.01426 D10 -1.02039 0.00000 0.00001 -0.00000 0.00001 -1.02038 D11 1.05645 0.00000 0.00001 0.00000 0.00001 1.05647 D12 3.12622 0.00000 0.00001 0.00000 0.00001 3.12623 D13 1.96551 0.00000 0.00002 0.00000 0.00002 1.96553 D14 -2.24084 0.00000 0.00002 0.00000 0.00002 -2.24081 D15 -0.17107 0.00000 0.00002 0.00000 0.00002 -0.17105 D16 -0.02011 -0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 0.00000 0.00000 -0.00000 -0.00000 3.12830 D18 -3.01892 -0.00000 -0.00001 -0.00000 -0.00001 -3.01893 D19 0.12949 0.00000 -0.00001 -0.00000 -0.00001 0.12948 D20 -0.00435 -0.00000 -0.00000 0.00000 0.00000 -0.00435 D21 3.13943 -0.00000 -0.00000 0.00000 0.00000 3.13943 D22 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13477 D24 -0.00421 0.00000 0.00000 -0.00000 0.00000 -0.00421 D25 3.13211 -0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 -0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 -0.00000 0.00000 0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 -0.00000 0.00000 0.00000 -0.00733 D29 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D30 -0.92498 0.00000 0.00001 0.00000 0.00001 -0.92497 D31 1.22746 0.00000 0.00001 0.00000 0.00001 1.22747 D32 -3.00605 0.00000 0.00001 0.00000 0.00001 -3.00604 D33 -2.99103 0.00000 0.00001 0.00000 0.00001 -2.99102 D34 -0.83859 0.00000 0.00001 0.00000 0.00001 -0.83858 D35 1.21108 0.00000 0.00001 0.00000 0.00001 1.21109 D36 1.16895 0.00000 0.00001 0.00000 0.00001 1.16896 D37 -2.96179 0.00000 0.00001 0.00000 0.00001 -2.96178 D38 -0.91212 0.00000 0.00001 0.00000 0.00001 -0.91211 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 -0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 -0.00000 0.00000 -2.90027 D42 -2.94436 -0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85262 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83185 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91229 0.00000 0.00000 -0.00000 0.00000 -2.91228 D47 1.25989 0.00000 0.00000 -0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00001 -0.00000 0.00001 -3.04127 D49 0.10201 0.00000 0.00001 0.00000 0.00001 0.10202 D50 1.18381 0.00000 0.00001 -0.00000 0.00001 1.18382 D51 -1.95609 0.00000 0.00001 0.00000 0.00001 -1.95608 D52 -0.93496 0.00000 0.00001 0.00000 0.00001 -0.93495 D53 2.20833 0.00000 0.00001 0.00000 0.00001 2.20834 D54 1.10697 -0.00000 0.00000 0.00001 0.00001 1.10698 D55 -0.99399 -0.00000 0.00000 0.00001 0.00001 -0.99397 D56 -3.08676 -0.00000 0.00000 0.00001 0.00001 -3.08674 D57 -1.06129 0.00000 0.00000 0.00001 0.00001 -1.06128 D58 3.12093 0.00000 0.00000 0.00001 0.00001 3.12095 D59 1.02817 0.00000 0.00000 0.00001 0.00001 1.02818 D60 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D61 1.05449 0.00000 0.00000 0.00001 0.00001 1.05450 D62 -1.03828 0.00000 0.00000 0.00001 0.00001 -1.03827 D63 1.86203 0.00000 0.00001 0.00000 0.00001 1.86205 D64 -1.28190 0.00000 0.00001 0.00000 0.00001 -1.28188 D65 -2.25748 0.00000 0.00001 0.00000 0.00002 -2.25746 D66 0.88178 0.00000 0.00001 0.00000 0.00002 0.88180 D67 -0.17287 0.00000 0.00001 0.00000 0.00002 -0.17286 D68 2.96638 0.00000 0.00001 0.00000 0.00002 2.96640 D69 0.00785 0.00000 -0.00000 0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D71 -3.13536 0.00000 -0.00000 -0.00000 -0.00000 -3.13536 D72 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D73 3.14006 0.00000 -0.00000 -0.00000 -0.00000 3.14006 D74 0.00737 0.00000 -0.00000 -0.00000 -0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 -0.00000 0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 0.00000 0.00000 3.13609 D78 -0.00378 -0.00000 0.00000 0.00000 0.00000 -0.00378 D79 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 -0.00000 -0.00000 -3.13685 D81 0.00146 0.00000 0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 -0.00000 0.00000 0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 0.00000 0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D86 -3.12636 0.00000 -0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 -0.00000 -0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 -0.00000 0.00000 -0.00000 0.00708 D89 -2.95576 -0.00000 -0.00000 -0.00000 -0.00001 -2.95577 D90 0.18594 0.00000 -0.00000 -0.00000 -0.00001 0.18594 D91 0.19428 0.00000 -0.00000 -0.00000 -0.00001 0.19427 D92 -2.94720 0.00000 -0.00000 -0.00001 -0.00001 -2.94721 D93 3.14094 -0.00000 -0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 -0.00000 0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 -0.00000 0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 -0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 -0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 -0.00000 -0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 -0.00000 -0.00000 0.00000 0.00000 -0.00652 D108 3.13782 0.00000 0.00000 -0.00000 0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 -0.00000 0.00000 0.00000 -3.13938 D111 3.12403 0.00000 0.00000 -0.00000 0.00000 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 0.00000 0.00000 -0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 -0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 0.00000 0.00000 -0.00000 -0.00000 3.13390 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.309871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554402 2.612622 2 9 0 -3.554106 -0.918755 1.742605 3 9 0 -6.940541 -0.985288 -1.485655 4 8 0 -0.784113 0.303315 -1.225324 5 7 0 -2.199475 2.004269 0.782246 6 7 0 1.568150 -1.038731 0.239121 7 7 0 -1.991292 2.741567 -0.328074 8 7 0 -3.824365 3.467284 0.764421 9 7 0 8.693698 0.786777 -1.728507 10 6 0 -1.506139 -0.181082 -0.119020 11 6 0 -0.868129 -1.540056 0.288635 12 6 0 -1.384164 0.833184 1.043656 13 6 0 -2.976524 -0.397998 -0.489640 14 6 0 -0.782418 -2.491869 -0.907145 15 6 0 0.497503 -1.352346 0.898682 16 6 0 -3.934370 -0.761370 0.455049 17 6 0 -3.421654 -0.240907 -1.802849 18 6 0 2.667400 -0.934166 1.067761 19 6 0 -5.270290 -0.964691 0.156686 20 6 0 -4.753938 -0.436101 -2.156030 21 6 0 -3.301377 2.439521 1.411868 22 6 0 2.413736 -1.176025 2.390433 23 6 0 -5.653376 -0.794682 -1.165175 24 6 0 3.971999 -0.574261 0.481012 25 6 0 -2.989404 3.607825 -0.294017 26 6 0 5.156445 -0.667299 1.223908 27 6 0 4.031440 -0.129798 -0.846029 28 6 0 6.373273 -0.316104 0.661460 29 6 0 5.243951 0.222395 -1.419622 30 6 0 6.418302 0.131032 -0.664594 31 6 0 7.678718 0.494274 -1.254014 32 1 0 -1.521193 -1.971801 1.054352 33 1 0 -0.339209 1.142137 1.125816 34 1 0 -1.713622 0.407247 1.991256 35 1 0 -0.121844 -2.073016 -1.666950 36 1 0 -1.771668 -2.649988 -1.342625 37 1 0 -0.383973 -3.456949 -0.587165 38 1 0 -1.023639 1.239229 -1.343999 39 1 0 -2.696360 0.033131 -2.559916 40 1 0 -5.980224 -1.242347 0.925489 41 1 0 -5.096629 -0.315149 -3.176443 42 1 0 -3.668953 1.986813 2.322304 43 1 0 3.092687 -1.145360 3.229625 44 1 0 -3.111393 4.364564 -1.055511 45 1 0 5.134147 -1.028114 2.246447 46 1 0 3.113992 -0.062444 -1.418661 47 1 0 7.288009 -0.391251 1.238444 48 1 0 5.287294 0.568601 -2.446155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533270 4.239684 6.295226 0.000000 5 N 4.974408 3.361753 6.046365 2.987780 0.000000 6 N 2.561299 5.339697 8.681908 3.078771 4.873380 7 N 5.886125 4.486430 6.302738 2.864858 1.348984 8 N 7.043148 4.501913 5.882073 4.817978 2.186549 9 N 9.345892 12.843916 15.736220 9.503464 11.244883 10 C 3.802854 2.864259 5.661021 1.407079 2.463484 11 C 2.834861 3.116812 6.350595 2.386870 3.818164 12 C 3.569210 2.875146 6.370052 2.406053 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827081 14 C 3.953730 4.144649 6.366077 2.813236 5.007729 15 C 1.744948 4.161219 7.819481 2.982475 4.307449 16 C 5.222684 1.351728 3.585183 3.725765 3.281109 17 C 6.218365 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258018 9.941583 4.324644 5.692310 19 C 6.533480 2.337207 2.342529 4.862466 4.316938 20 C 7.371678 4.107542 2.352072 4.143966 4.595014 21 C 5.818019 3.383973 5.776544 4.225491 1.341662 22 C 1.715563 6.008412 10.127336 5.048603 5.829430 23 C 7.477917 3.588525 1.340086 4.991887 4.853454 24 C 3.981457 7.638884 11.095956 5.128579 6.695271 25 C 7.008528 4.995662 6.174801 4.080493 2.086557 26 C 4.699586 8.729603 12.400803 6.498543 7.838488 27 C 4.972452 8.053819 11.023854 4.849846 6.784529 28 C 6.074763 10.004245 13.502427 7.427773 8.882045 29 C 6.290036 9.418477 12.244374 6.031737 7.964162 30 C 6.756562 10.312399 13.430524 7.226263 8.936914 31 C 8.190393 11.711222 14.695764 8.465034 10.198291 32 H 2.790083 2.390677 6.065819 3.303992 4.042678 33 H 3.267985 3.868238 7.411025 2.535630 2.078918 34 H 3.213943 2.281992 6.430298 3.349802 2.061125 35 H 4.399200 4.973711 6.907289 2.506109 5.190314 36 H 4.819703 3.961426 5.432212 3.116251 5.134219 37 H 3.893086 4.681880 7.064344 3.834963 5.915761 38 H 5.159808 4.537321 6.322837 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911819 40 H 6.950556 2.580395 2.608045 5.832207 4.985489 41 H 8.324263 5.190448 2.589954 4.773590 5.426272 42 H 5.674323 2.965057 5.834142 4.872589 2.128720 43 H 2.451873 6.814869 11.087161 6.080691 6.626975 44 H 7.964934 5.994906 6.593050 4.683888 3.127289 45 H 4.425598 8.703537 12.638374 6.989399 8.069773 46 H 4.903152 7.429024 10.097017 3.919998 6.111319 47 H 6.776311 10.866641 14.499145 8.468278 9.795865 48 H 7.116032 9.895873 12.363538 6.198612 8.278612 6 7 8 9 10 6 N 0.000000 7 N 5.223217 0.000000 8 N 7.046938 2.253966 0.000000 9 N 7.614294 10.952235 13.042305 0.000000 10 C 3.211710 2.970009 4.411940 10.371301 0.000000 11 C 2.487817 4.469242 5.834309 10.045474 1.555651 12 C 3.587130 2.427380 3.601532 10.452289 1.547717 13 C 4.647116 3.294489 4.151134 11.795447 1.531810 14 C 2.991773 5.402366 6.896309 10.060861 2.546498 15 C 1.296017 4.945620 6.474983 8.868798 2.534198 16 C 5.513735 4.081593 4.241382 12.908632 2.561756 17 C 5.450166 3.621608 4.528104 12.159087 2.551089 18 C 1.380554 6.096129 7.849063 6.862727 4.403864 19 C 6.839338 4.972240 4.701323 14.199104 3.854723 20 C 6.787393 4.590339 4.962817 13.509889 3.842218 21 C 6.098022 2.198852 1.322498 12.509011 3.526196 22 C 2.315602 6.491694 7.944693 7.762486 4.759484 23 C 7.360846 5.159134 5.023244 14.444961 4.320940 24 C 2.460230 6.870967 8.786222 5.387842 5.524910 25 C 6.530392 1.322040 1.355434 12.104171 4.072654 26 C 3.739469 8.069645 9.897517 4.831486 6.813948 27 C 2.841040 6.692259 8.788983 4.832755 5.585334 28 C 4.877475 8.960719 10.877336 3.508941 7.919123 29 C 4.225326 7.738634 9.875915 3.509230 6.886078 30 C 5.070406 8.811890 10.866687 2.596025 7.949329 31 C 6.474457 9.970797 12.051298 1.157967 9.279328 32 H 3.328553 4.934363 5.913739 10.940661 2.140959 33 H 3.029923 2.720543 4.205143 9.479813 2.159224 34 H 3.991349 3.302339 3.914612 11.058617 2.200556 35 H 2.749351 5.335507 7.093317 9.268009 2.809230 36 H 4.031433 5.490575 6.787799 11.021985 2.768251 37 H 3.215791 6.408760 7.849081 10.085435 3.494241 38 H 3.796412 2.055597 4.153761 9.735461 1.936663 39 H 5.212441 3.579647 4.910908 11.445202 2.724057 40 H 7.582250 5.775342 5.182113 15.049420 4.715371 41 H 7.523891 5.205751 5.608553 13.909849 4.717778 42 H 6.396938 3.226252 2.154750 13.064620 3.916324 43 H 3.358377 7.322040 8.671754 7.725772 5.769962 44 H 7.264282 2.101882 2.150719 12.353690 4.910881 45 H 4.092164 8.462301 10.132124 5.636000 7.099739 46 H 2.467996 5.925857 8.084901 5.652460 4.800911 47 H 5.842487 9.918365 11.772759 3.488053 8.900782 48 H 4.860685 7.885802 10.086253 3.488009 7.219994 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530747 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489522 0.000000 16 C 3.167945 3.064736 1.393537 3.845127 4.493057 17 C 3.547194 3.661642 1.395470 3.582553 4.888083 18 C 3.670709 4.420326 5.879358 4.269419 2.216284 19 C 4.441563 4.372761 2.449539 4.858499 5.828231 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431148 6.003464 5.391948 22 C 3.914168 4.502753 6.160767 4.777119 2.434822 23 C 5.056455 5.074943 2.789130 5.164616 6.511821 24 C 4.939292 5.566503 7.018205 5.311184 3.584966 25 C 5.598211 3.473441 4.010618 6.515595 6.179348 26 C 6.158890 6.712936 8.315885 6.568146 4.720254 27 C 5.223224 5.816100 7.022144 5.362495 4.126421 28 C 7.353567 7.851418 9.420745 7.641884 5.971159 29 C 6.586494 7.097374 8.296141 6.629252 5.512088 30 C 7.536129 8.018080 9.411335 7.667385 6.300801 31 C 8.920026 9.355746 10.719823 8.979320 7.721007 32 H 1.095088 2.808351 2.641733 2.159567 2.117332 33 H 2.859158 1.092765 3.455017 4.187525 2.640856 34 H 2.721354 1.089914 2.897962 4.203897 3.029681 35 H 2.159930 4.169752 3.512967 1.090458 2.735950 36 H 2.170102 4.239927 2.692715 1.092365 3.443322 37 H 2.162385 4.697361 4.010985 1.092027 2.722883 38 H 3.227089 2.448621 2.687788 3.764323 3.749634 39 H 3.732505 3.917611 2.133168 3.573577 4.907363 40 H 5.160207 5.044359 3.426038 5.651287 6.478717 41 H 5.602444 5.736750 3.423540 5.338562 6.998338 42 H 4.941581 2.861129 3.751508 6.230571 5.525942 43 H 4.949067 5.360531 7.157290 5.826010 3.494441 44 H 6.457825 4.456508 4.797958 7.242708 7.037475 45 H 6.334227 6.884731 8.582901 6.862468 4.839428 46 H 4.577716 5.205628 6.170094 4.620148 3.725579 47 H 8.291228 8.760352 10.408984 8.610919 6.866593 48 H 7.057956 7.533734 8.547102 6.969680 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400276 4.187310 6.864873 4.128045 4.807185 22 C 6.649519 7.246367 1.368322 8.004908 8.520174 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908625 7.745531 1.475054 9.256216 9.116746 25 C 4.532540 4.156459 7.381297 5.129666 4.788946 26 C 9.123755 9.106418 2.508175 10.485429 10.473448 27 C 8.096037 7.515082 2.483990 9.392799 8.887789 28 C 10.319320 10.100448 3.778964 11.672533 11.479001 29 C 9.419329 8.686438 3.763419 10.697812 10.046576 30 C 10.451209 9.912552 4.266727 11.768529 11.285608 31 C 11.805141 11.138221 5.704769 13.107077 12.500006 32 H 2.765453 3.843350 4.315227 3.984445 4.807865 33 H 4.122917 4.471169 3.654326 5.449174 5.722864 34 H 2.942332 4.211022 4.673927 4.230573 5.211021 35 H 4.556165 3.776749 4.068846 5.573197 4.937102 36 H 3.387594 2.955999 5.334729 4.162754 3.802217 37 H 4.577955 4.587844 4.291165 5.535409 5.539264 38 H 3.963751 2.855139 4.915689 5.014316 4.169083 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333105 4.694760 7.089102 3.995692 5.206071 43 H 7.564737 8.281332 2.213397 8.911508 9.543471 44 H 5.406873 4.676017 8.122762 5.876327 5.191866 45 H 9.247608 9.498327 2.735501 10.612419 10.840042 46 H 7.326574 6.549360 2.672384 8.578575 7.911235 47 H 11.255775 11.134134 4.655525 12.617841 12.511312 48 H 9.758324 8.770115 4.633547 10.981273 10.095540 21 22 23 24 25 21 C 0.000000 22 C 6.833175 0.000000 23 C 4.757428 8.824176 0.000000 24 C 7.927886 2.536965 9.767618 0.000000 25 C 2.091005 7.699702 5.218978 8.157919 0.000000 26 C 9.012348 3.023580 11.071413 1.401236 9.323928 27 C 8.091336 3.766464 9.712857 1.400757 7.972879 28 C 10.087390 4.405308 12.173985 2.421843 10.196562 29 C 9.271225 4.947951 10.947645 2.421763 8.973085 30 C 10.203576 5.203665 12.117464 2.791818 10.036451 31 C 11.465313 6.617547 13.394553 4.229876 11.154579 32 H 4.770391 4.231081 4.835995 5.697104 5.925029 33 H 3.246455 3.814687 6.102482 4.684902 3.888325 34 H 2.643254 4.438602 5.189350 5.964100 4.134463 35 H 6.320722 4.867866 5.699453 4.859996 6.509976 36 H 5.985845 5.798784 4.305962 6.373696 6.460857 37 H 6.875735 4.679304 5.931978 5.331546 7.535597 38 H 3.771418 5.620942 5.059965 5.619236 3.252221 39 H 4.683143 7.216724 3.372613 7.354127 4.242477 40 H 4.579185 8.521093 2.162894 9.984520 5.827209 41 H 5.644797 9.388121 2.141289 9.781827 5.304574 42 H 1.081180 6.856186 4.882331 8.266414 3.151920 43 H 7.552461 1.079887 9.794430 2.941805 8.485319 44 H 3.135258 8.549837 5.752524 8.770823 1.080467 45 H 9.158553 2.728231 11.316550 2.161789 9.692160 46 H 7.445044 4.029841 8.801544 2.146367 7.210211 47 H 10.962593 5.069663 13.168887 3.406335 11.134014 48 H 9.599477 5.890131 11.099447 3.406529 9.075919 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805977 6.151111 8.075784 7.530088 8.391201 33 H 5.786699 4.960702 6.884730 6.204583 7.063416 34 H 6.995806 6.429958 8.227361 7.750877 8.559090 35 H 6.180084 4.658302 7.120027 5.841390 6.973955 36 H 7.649634 6.346183 8.706517 7.581255 8.675794 37 H 6.462072 5.534693 7.555418 6.775256 7.690939 38 H 6.958623 5.260802 7.820181 6.349988 7.554612 39 H 8.744969 6.944585 9.631068 8.024004 9.310150 40 H 11.155498 10.227877 12.390986 11.559720 12.575292 41 H 11.163003 9.422677 12.094964 10.502522 11.794155 42 H 9.281079 8.591533 10.435905 9.826242 10.682611 43 H 2.917283 4.303903 4.247985 5.302282 5.277673 44 H 9.943467 8.441755 10.715200 9.332840 10.435070 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800431 0.000000 33 H 8.388711 3.331487 0.000000 34 H 9.937576 2.564116 1.782712 0.000000 35 H 8.222546 3.061683 4.264269 4.697652 0.000000 36 H 9.960122 2.503632 4.746088 4.523806 1.777639 37 H 9.003546 2.488676 4.907942 4.832001 1.774801 38 H 8.734648 4.038609 2.564733 3.506023 3.447970 39 H 10.467105 4.296941 4.513389 4.671071 3.444035 40 H 13.940330 4.520140 6.127556 4.696904 6.459982 41 H 12.944512 5.781683 6.577702 6.218658 5.487909 42 H 11.991137 4.678803 3.637617 2.535338 6.706588 43 H 6.619902 5.167466 4.629964 5.200457 5.930447 44 H 11.464948 6.865113 4.777785 5.186223 7.124162 45 H 4.587563 6.826800 5.993616 7.001238 6.635657 46 H 4.601497 5.589846 4.455331 5.929081 3.817680 47 H 2.673790 8.951763 7.780644 9.068280 8.134836 48 H 2.673132 8.066145 6.689204 8.290325 6.069932 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960500 4.799589 0.000000 39 H 3.088038 4.628124 2.393977 0.000000 40 H 4.983748 6.205692 5.989703 4.955669 0.000000 41 H 4.457547 6.227711 4.728974 2.502538 4.297242 42 H 6.207360 6.992184 4.582395 5.347792 4.209577 43 H 6.843342 5.656721 6.599124 8.271680 9.361419 44 H 7.147113 8.296639 3.769570 4.603998 6.602424 45 H 7.949981 6.661700 7.480005 9.249012 11.194645 46 H 5.529090 4.944675 4.338193 5.922144 9.465304 47 H 9.687185 8.461126 8.854997 10.690896 13.299185 48 H 7.836200 7.198901 6.441457 8.002400 11.899768 41 42 43 44 45 41 H 0.000000 42 H 6.129723 0.000000 43 H 10.430334 7.506898 0.000000 44 H 5.508106 4.168238 9.338750 0.000000 45 H 11.601071 9.305381 2.268908 10.390998 0.000000 46 H 8.400474 8.012653 4.772811 7.647594 4.294946 47 H 13.148242 11.264322 4.704701 11.663085 2.461866 48 H 10.447019 10.245188 6.322060 9.321007 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9868738787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals 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-35608.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3229 2895. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1621 869. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000682 -0.000003062 -0.000001925 2 9 0.000000385 -0.000002399 -0.000000324 3 9 -0.000000257 0.000001281 0.000000211 4 8 -0.000000250 0.000001363 0.000000637 5 7 0.000000041 -0.000001044 0.000003235 6 7 0.000000106 -0.000000369 -0.000001590 7 7 -0.000000255 0.000000198 0.000003887 8 7 -0.000000062 -0.000001276 0.000005154 9 7 -0.000000419 0.000002832 -0.000000537 10 6 -0.000000101 -0.000000005 0.000000205 11 6 0.000000165 -0.000000407 -0.000001666 12 6 0.000000052 -0.000001439 0.000001347 13 6 -0.000000115 0.000000255 0.000000242 14 6 -0.000000005 0.000001068 -0.000002770 15 6 0.000000244 -0.000001065 -0.000001620 16 6 0.000000227 -0.000000918 -0.000000168 17 6 -0.000000306 0.000001970 0.000000524 18 6 0.000000336 -0.000001127 -0.000001335 19 6 0.000000071 -0.000000587 -0.000000088 20 6 -0.000000359 0.000002266 0.000000423 21 6 0.000000049 -0.000002051 0.000003538 22 6 0.000000458 -0.000002804 -0.000001814 23 6 -0.000000145 0.000000967 0.000000317 24 6 0.000000084 -0.000000339 -0.000001377 25 6 -0.000000391 0.000000159 0.000005015 26 6 0.000000382 -0.000001162 -0.000001654 27 6 -0.000000108 0.000001366 -0.000000937 28 6 0.000000180 -0.000000275 -0.000001727 29 6 -0.000000141 0.000002130 -0.000000535 30 6 -0.000000108 0.000001303 -0.000000903 31 6 -0.000000422 0.000001985 -0.000000721 32 1 0.000000379 -0.000001447 -0.000001980 33 1 0.000000139 -0.000001441 0.000001523 34 1 0.000000369 -0.000002555 0.000000959 35 1 -0.000000190 0.000002026 -0.000002434 36 1 -0.000000060 0.000001452 -0.000002777 37 1 0.000000186 0.000000676 -0.000004060 38 1 -0.000000325 0.000001562 0.000001848 39 1 -0.000000510 0.000002883 0.000000640 40 1 0.000000273 -0.000001601 -0.000000263 41 1 -0.000000584 0.000003475 0.000000688 42 1 0.000000310 -0.000003126 0.000003233 43 1 0.000000690 -0.000003714 -0.000001895 44 1 -0.000000552 0.000001036 0.000006048 45 1 0.000000485 -0.000002395 -0.000002106 46 1 -0.000000303 0.000001952 -0.000000559 47 1 0.000000223 -0.000000982 -0.000001736 48 1 -0.000000547 0.000003383 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000049 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= -6.46D-11 DEPred=-5.31D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-5.10125105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 -0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 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2.10997 A59 2.25185 -0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 -0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 0.00000 0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 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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 0.000018 0.000004 NO Predicted change in Energy=-1.147069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554400 2.612627 2 9 0 -3.554108 -0.918752 1.742608 3 9 0 -6.940544 -0.985269 -1.485651 4 8 0 -0.784109 0.303299 -1.225323 5 7 0 -2.199464 2.004267 0.782239 6 7 0 1.568149 -1.038748 0.239121 7 7 0 -1.991272 2.741563 -0.328081 8 7 0 -3.824350 3.467286 0.764399 9 7 0 8.693684 0.786822 -1.728500 10 6 0 -1.506138 -0.181091 -0.119018 11 6 0 -0.868131 -1.540066 0.288642 12 6 0 -1.384160 0.833178 1.043654 13 6 0 -2.976523 -0.398003 -0.489638 14 6 0 -0.782425 -2.491884 -0.907135 15 6 0 0.497502 -1.352357 0.898685 16 6 0 -3.934371 -0.761368 0.455052 17 6 0 -3.421652 -0.240910 -1.802847 18 6 0 2.667399 -0.934176 1.067761 19 6 0 -5.270293 -0.964681 0.156689 20 6 0 -4.753937 -0.436097 -2.156028 21 6 0 -3.301371 2.439522 1.411852 22 6 0 2.413736 -1.176026 2.390435 23 6 0 -5.653378 -0.794672 -1.165172 24 6 0 3.971996 -0.574268 0.481010 25 6 0 -2.989382 3.607823 -0.294032 26 6 0 5.156446 -0.667323 1.223899 27 6 0 4.031432 -0.129778 -0.846023 28 6 0 6.373271 -0.316117 0.661452 29 6 0 5.243939 0.222427 -1.419614 30 6 0 6.418294 0.131047 -0.664592 31 6 0 7.678707 0.494304 -1.254010 32 1 0 -1.521195 -1.971807 1.054361 33 1 0 -0.339203 1.142126 1.125815 34 1 0 -1.713622 0.407247 1.991256 35 1 0 -0.121860 -2.073030 -1.666947 36 1 0 -1.771678 -2.650009 -1.342607 37 1 0 -0.383973 -3.456960 -0.587155 38 1 0 -1.023628 1.239215 -1.344000 39 1 0 -2.696358 0.033122 -2.559915 40 1 0 -5.980228 -1.242331 0.925493 41 1 0 -5.096628 -0.315144 -3.176441 42 1 0 -3.668954 1.986816 2.322285 43 1 0 3.092686 -1.145351 3.229626 44 1 0 -3.111363 4.364561 -1.055529 45 1 0 5.134152 -1.028160 2.246430 46 1 0 3.113980 -0.062410 -1.418648 47 1 0 7.288010 -0.391277 1.238429 48 1 0 5.287278 0.568655 -2.446139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442007 0.000000 3 F 8.737552 4.679105 0.000000 4 O 4.533264 4.239684 6.295226 0.000000 5 N 4.974402 3.361757 6.046361 2.987779 0.000000 6 N 2.561299 5.339700 8.681910 3.078767 4.873379 7 N 5.886116 4.486437 6.302740 2.864859 1.348984 8 N 7.043144 4.501917 5.882060 4.817974 2.186549 9 N 9.345890 12.843909 15.736212 9.503449 11.244850 10 C 3.802850 2.864259 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350599 2.386869 3.818164 12 C 3.569204 2.875147 6.370050 2.406053 1.450692 13 C 4.988720 2.363833 4.129211 2.416555 2.827082 14 C 3.953733 4.144648 6.366082 2.813236 5.007729 15 C 1.744948 4.161222 7.819485 2.982471 4.307448 16 C 5.222685 1.351728 3.585183 3.725765 3.281111 17 C 6.218365 3.612100 3.610718 2.754330 3.635551 18 C 2.535283 6.258020 9.941584 4.324637 5.692304 19 C 6.533483 2.337207 2.342529 4.862466 4.316938 20 C 7.371680 4.107542 2.352072 4.143966 4.595010 21 C 5.818017 3.383974 5.776530 4.225487 1.341662 22 C 1.715563 6.008413 10.127338 5.048596 5.829423 23 C 7.477920 3.588525 1.340086 4.991888 4.853451 24 C 3.981456 7.638884 11.095955 5.128570 6.695260 25 C 7.008521 4.995668 6.174798 4.080491 2.086557 26 C 4.699587 8.729606 12.400803 6.498537 7.838486 27 C 4.972450 8.053813 11.023848 4.849830 6.784500 28 C 6.074763 10.004246 13.502425 7.427764 8.882036 29 C 6.290035 9.418470 12.244367 6.031721 7.964130 30 C 6.756561 10.312395 13.430519 7.226250 8.936891 31 C 8.190392 11.711216 14.695757 8.465020 10.198262 32 H 2.790082 2.390678 6.065827 3.303992 4.042680 33 H 3.267975 3.868238 7.411023 2.535630 2.078918 34 H 3.213941 2.281992 6.430295 3.349803 2.061125 35 H 4.399208 4.973706 6.907282 2.506102 5.190308 36 H 4.819702 3.961421 5.432218 3.116261 5.134224 37 H 3.893088 4.681885 7.064359 3.834960 5.915762 38 H 5.159800 4.537323 6.322838 0.973340 2.547309 39 H 6.417859 4.489265 4.494917 2.347515 3.911816 40 H 6.950560 2.580395 2.608046 5.832207 4.985489 41 H 8.324264 5.190448 2.589954 4.773590 5.426267 42 H 5.674325 2.965053 5.834121 4.872585 2.128720 43 H 2.451873 6.814870 11.087162 6.080682 6.626964 44 H 7.964926 5.994914 6.593050 4.683886 3.127289 45 H 4.425600 8.703544 12.638376 6.989397 8.069783 46 H 4.903150 7.429015 10.097010 3.919976 6.111280 47 H 6.776312 10.866644 14.499144 8.468271 9.795861 48 H 7.116030 9.895862 12.363528 6.198592 8.278569 6 7 8 9 10 6 N 0.000000 7 N 5.223213 0.000000 8 N 7.046936 2.253966 0.000000 9 N 7.614295 10.952191 13.042263 0.000000 10 C 3.211710 2.970012 4.411937 10.371290 0.000000 11 C 2.487817 4.469243 5.834308 10.045476 1.555651 12 C 3.587132 2.427380 3.601532 10.452269 1.547717 13 C 4.647116 3.294495 4.151130 11.795437 1.531810 14 C 2.991773 5.402368 6.896306 10.060875 2.546498 15 C 1.296017 4.945617 6.474982 8.868799 2.534197 16 C 5.513736 4.081599 4.241381 12.908624 2.561756 17 C 5.450165 3.621611 4.528094 12.159076 2.551089 18 C 1.380554 6.096118 7.849058 6.862727 4.403861 19 C 6.839340 4.972245 4.701318 14.199097 3.854723 20 C 6.787393 4.590341 4.962804 13.509879 3.842218 21 C 6.098023 2.198852 1.322498 12.508979 3.526193 22 C 2.315602 6.491681 7.944687 7.762484 4.759481 23 C 7.360847 5.159137 5.023233 14.444953 4.320940 24 C 2.460230 6.870948 8.786210 5.387842 5.524905 25 C 6.530388 1.322040 1.355434 12.104122 4.072654 26 C 3.739467 8.069635 9.897516 4.831485 6.813946 27 C 2.841043 6.692221 8.788950 4.832755 5.585324 28 C 4.877475 8.960701 10.877326 3.508940 7.919119 29 C 4.225328 7.738590 9.875875 3.509230 6.886067 30 C 5.070406 8.811857 10.866658 2.596025 7.949320 31 C 6.474458 9.970758 12.051262 1.157967 9.279318 32 H 3.328553 4.934366 5.913741 10.940663 2.140959 33 H 3.029923 2.720540 4.205144 9.479790 2.159224 34 H 3.991353 3.302339 3.914612 11.058603 2.200556 35 H 2.749357 5.335501 7.093305 9.268029 2.809225 36 H 4.031435 5.490586 6.787801 11.022002 2.768255 37 H 3.215783 6.408761 7.849081 10.085446 3.494241 38 H 3.796406 2.055596 4.153757 9.735433 1.936663 39 H 5.212440 3.579648 4.910897 11.445190 2.724058 40 H 7.582252 5.775347 5.182109 15.049414 4.715371 41 H 7.523890 5.205752 5.608537 13.909838 4.717778 42 H 6.396941 3.226252 2.154750 13.064596 3.916319 43 H 3.358377 7.322022 8.671745 7.725768 5.769956 44 H 7.264276 2.101882 2.150719 12.353634 4.910881 45 H 4.092161 8.462304 10.132138 5.636000 7.099741 46 H 2.468000 5.925808 8.084855 5.652460 4.800897 47 H 5.842486 9.918352 11.772755 3.488052 8.900779 48 H 4.860688 7.885746 10.086198 3.488009 7.219979 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489522 0.000000 16 C 3.167947 3.064736 1.393537 3.845126 4.493058 17 C 3.547196 3.661640 1.395470 3.582555 4.888083 18 C 3.670709 4.420323 5.879356 4.269421 2.216284 19 C 4.441566 4.372760 2.449539 4.858500 5.828234 20 C 4.721721 4.817097 2.436700 4.643156 6.143974 21 C 4.797851 2.528162 3.431142 6.003461 5.391949 22 C 3.914168 4.502747 6.160765 4.777122 2.434823 23 C 5.056459 5.074941 2.789130 5.164620 6.511824 24 C 4.939292 5.566497 7.018201 5.311188 3.584966 25 C 5.598211 3.473441 4.010619 6.515594 6.179346 26 C 6.158889 6.712937 8.315884 6.568144 4.720253 27 C 5.223226 5.816081 7.022135 5.362508 4.126422 28 C 7.353567 7.851414 9.420741 7.641886 5.971159 29 C 6.586496 7.097352 8.296131 6.629267 5.512088 30 C 7.536130 8.018066 9.411327 7.667395 6.300801 31 C 8.920027 9.355728 10.719813 8.979332 7.721007 32 H 1.095088 2.808351 2.641736 2.159567 2.117332 33 H 2.859157 1.092765 3.455017 4.187525 2.640854 34 H 2.721355 1.089914 2.897961 4.203897 3.029684 35 H 2.159931 4.169749 3.512958 1.090458 2.735955 36 H 2.170102 4.239930 2.692719 1.092365 3.443322 37 H 2.162385 4.697361 4.010990 1.092027 2.722880 38 H 3.227088 2.448620 2.687790 3.764323 3.749629 39 H 3.732507 3.917609 2.133169 3.573580 4.907363 40 H 5.160209 5.044357 3.426037 5.651289 6.478720 41 H 5.602448 5.736747 3.423540 5.338567 6.998340 42 H 4.941579 2.861129 3.751497 6.230566 5.525945 43 H 4.949067 5.360523 7.157287 5.826013 3.494441 44 H 6.457825 4.456508 4.797961 7.242707 7.037472 45 H 6.334224 6.884740 8.582903 6.862459 4.839426 46 H 4.577719 5.205600 6.170082 4.620169 3.725580 47 H 8.291227 8.760352 10.408981 8.610918 6.866593 48 H 7.057959 7.533705 8.547089 6.969700 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767389 0.000000 19 C 1.383851 2.789462 7.989865 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400272 4.187299 6.864871 4.128036 4.807171 22 C 6.649519 7.246365 1.368321 8.004910 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908623 7.745526 1.475054 9.256215 9.116742 25 C 4.532544 4.156456 7.381288 5.129668 4.788942 26 C 9.123755 9.106414 2.508175 10.485430 10.473446 27 C 8.096030 7.515073 2.483990 9.392794 8.887781 28 C 10.319318 10.100443 3.778964 11.672532 11.478996 29 C 9.419320 8.686428 3.763419 10.697805 10.046567 30 C 10.451204 9.912543 4.266727 11.768525 11.285600 31 C 11.805133 11.138211 5.704768 13.107071 12.499997 32 H 2.765456 3.843355 4.315227 3.984451 4.807871 33 H 4.122917 4.471168 3.654321 5.449173 5.722863 34 H 2.942330 4.211020 4.673929 4.230570 5.211018 35 H 4.556158 3.776739 4.068855 5.573190 4.937093 36 H 3.387592 2.956010 5.334732 4.162754 3.802227 37 H 4.577961 4.587851 4.291160 5.535420 5.539275 38 H 3.963753 2.855141 4.915679 5.014318 4.169085 39 H 3.354686 1.083650 6.547182 3.873072 2.148703 40 H 2.153642 3.872079 8.654286 1.082662 3.413147 41 H 3.838971 2.167445 8.869982 3.400266 1.083194 42 H 3.333095 4.694746 7.089104 3.995676 5.206052 43 H 7.564736 8.281329 2.213397 8.911510 9.543470 44 H 5.406879 4.676016 8.122750 5.876331 5.191865 45 H 9.247612 9.498326 2.735501 10.612423 10.840041 46 H 7.326564 6.549348 2.672384 8.578567 7.911226 47 H 11.255775 11.134129 4.655524 12.617841 12.511308 48 H 9.758313 8.770101 4.633547 10.981263 10.095528 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757415 8.824177 0.000000 24 C 7.927878 2.536965 9.767616 0.000000 25 C 2.091005 7.699692 5.218976 8.157901 0.000000 26 C 9.012351 3.023581 11.071412 1.401236 9.323920 27 C 8.091309 3.766462 9.712851 1.400757 7.972840 28 C 10.087385 4.405309 12.173983 2.421843 10.196545 29 C 9.271194 4.947948 10.947637 2.421763 8.973038 30 C 10.203555 5.203664 12.117458 2.791818 10.036415 31 C 11.465286 6.617545 13.394545 4.229875 11.154536 32 H 4.770392 4.231080 4.836001 5.697105 5.925032 33 H 3.246458 3.814678 6.102480 4.684893 3.888325 34 H 2.643255 4.438601 5.189347 5.964098 4.134464 35 H 6.320713 4.867875 5.699445 4.860007 6.509966 36 H 5.985844 5.798786 4.305968 6.373702 6.460864 37 H 6.875735 4.679303 5.931990 5.331544 7.535597 38 H 3.771414 5.620930 5.059966 5.619221 3.252218 39 H 4.683132 7.216721 3.372613 7.354121 4.242472 40 H 4.579177 8.521096 2.162894 9.984520 5.827212 41 H 5.644782 9.388120 2.141290 9.781822 5.304568 42 H 1.081180 6.856189 4.882311 8.266412 3.151920 43 H 7.552455 1.079887 9.794430 2.941804 8.485304 44 H 3.135258 8.549824 5.752525 8.770802 1.080467 45 H 9.158569 2.728236 11.316552 2.161789 9.692167 46 H 7.445006 4.029838 8.801535 2.146367 7.210159 47 H 10.962594 5.069664 13.168886 3.406334 11.134003 48 H 9.599433 5.890128 11.099436 3.406529 9.075858 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721721 3.722707 2.455593 2.455491 1.438058 32 H 6.805976 6.151113 8.075784 7.530090 8.391202 33 H 5.786699 4.960679 6.884724 6.204558 7.063399 34 H 6.995811 6.429945 8.227362 7.750861 8.559081 35 H 6.180090 4.658324 7.120036 5.841413 6.973972 36 H 7.649634 6.346199 8.706521 7.581273 8.675806 37 H 6.462061 5.534704 7.555413 6.775269 7.690944 38 H 6.958613 5.260774 7.820167 6.349959 7.554590 39 H 8.744964 6.944574 9.631061 8.023992 9.310140 40 H 11.155500 10.227872 12.390986 11.559714 12.575288 41 H 11.162999 9.422669 12.094958 10.502512 11.794147 42 H 9.281088 8.591512 10.435907 9.826217 10.682597 43 H 2.917286 4.303899 4.247986 5.302277 5.277669 44 H 9.943456 8.441712 10.715179 9.332787 10.435029 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388690 3.331485 0.000000 34 H 9.937564 2.564117 1.782712 0.000000 35 H 8.222565 3.061683 4.264269 4.697651 0.000000 36 H 9.960137 2.503628 4.746091 4.523806 1.777639 37 H 9.003555 2.488680 4.907939 4.832004 1.774801 38 H 8.734622 4.038610 2.564732 3.506022 3.447963 39 H 10.467093 4.296945 4.513388 4.671070 3.444025 40 H 13.940324 4.520145 6.127555 4.696901 6.459976 41 H 12.944502 5.781690 6.577700 6.218655 5.487901 42 H 11.991117 4.678802 3.637620 2.535338 6.706579 43 H 6.619898 5.167467 4.629950 5.200454 5.930458 44 H 11.464899 6.865117 4.777784 5.186223 7.124152 45 H 4.587563 6.826796 5.993625 7.001252 6.635657 46 H 4.601496 5.589849 4.455297 5.929061 3.817709 47 H 2.673790 8.951762 7.780642 9.068284 8.134843 48 H 2.673132 8.066149 6.689171 8.290303 6.069960 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960511 4.799586 0.000000 39 H 3.088052 4.628129 2.393979 0.000000 40 H 4.983746 6.205703 5.989704 4.955669 0.000000 41 H 4.457559 6.227722 4.728975 2.502537 4.297242 42 H 6.207353 6.992183 4.582390 5.347779 4.209561 43 H 6.843344 5.656723 6.599110 8.271676 9.361421 44 H 7.147123 8.296639 3.769568 4.603995 6.602429 45 H 7.949973 6.661680 7.480002 9.249009 11.194650 46 H 5.529114 4.944696 4.338156 5.922132 9.465296 47 H 9.687186 8.461117 8.854985 10.690890 13.299186 48 H 7.836226 7.198923 6.441420 8.002386 11.899759 41 42 43 44 45 41 H 0.000000 42 H 6.129703 0.000000 43 H 10.430331 7.506898 0.000000 44 H 5.508102 4.168238 9.338732 0.000000 45 H 11.601069 9.305403 2.268919 10.391001 0.000000 46 H 8.400464 8.012621 4.772805 7.647538 4.294946 47 H 13.148237 11.264330 4.704703 11.663070 2.461867 48 H 10.447007 10.245152 6.322053 9.320937 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9876112623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= 0.000000 0.000002 -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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3414 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000482 -0.000003258 -0.000001993 2 9 0.000000433 -0.000002440 -0.000000316 3 9 -0.000000115 0.000001249 0.000000281 4 8 -0.000000341 0.000001504 0.000000616 5 7 0.000000129 -0.000001012 0.000002835 6 7 0.000000150 -0.000000058 -0.000001302 7 7 -0.000000235 0.000000258 0.000003647 8 7 -0.000000169 -0.000001191 0.000005047 9 7 -0.000000328 0.000002681 -0.000000646 10 6 0.000000142 -0.000000035 0.000000186 11 6 0.000000209 -0.000000520 -0.000001546 12 6 0.000000043 -0.000001434 0.000001413 13 6 0.000000107 0.000000424 0.000000020 14 6 -0.000000004 0.000001008 -0.000002848 15 6 0.000000339 -0.000001075 -0.000001583 16 6 -0.000000032 -0.000000927 0.000000125 17 6 -0.000000395 0.000001938 0.000000361 18 6 0.000000193 -0.000001145 -0.000001909 19 6 0.000000118 -0.000000631 -0.000000025 20 6 -0.000000432 0.000002229 0.000000586 21 6 -0.000000086 -0.000002072 0.000003889 22 6 0.000000654 -0.000002649 -0.000001737 23 6 -0.000000199 0.000001016 -0.000000004 24 6 0.000000246 -0.000000266 -0.000001275 25 6 -0.000000258 -0.000000043 0.000005251 26 6 0.000000128 -0.000001095 -0.000001741 27 6 -0.000000249 0.000001277 -0.000000676 28 6 0.000000045 -0.000000431 -0.000001113 29 6 -0.000000513 0.000002092 -0.000000713 30 6 -0.000000109 0.000001280 -0.000001093 31 6 -0.000000140 0.000002247 -0.000000769 32 1 0.000000339 -0.000001428 -0.000002034 33 1 0.000000100 -0.000001421 0.000001526 34 1 0.000000351 -0.000002574 0.000000978 35 1 -0.000000175 0.000002004 -0.000002362 36 1 -0.000000079 0.000001500 -0.000002802 37 1 0.000000128 0.000000682 -0.000004036 38 1 -0.000000355 0.000001533 0.000001840 39 1 -0.000000473 0.000002907 0.000000695 40 1 0.000000258 -0.000001619 -0.000000274 41 1 -0.000000575 0.000003468 0.000000725 42 1 0.000000291 -0.000003123 0.000003306 43 1 0.000000751 -0.000003789 -0.000001835 44 1 -0.000000514 0.000001021 0.000006041 45 1 0.000000515 -0.000002372 -0.000002164 46 1 -0.000000210 0.000001923 -0.000000552 47 1 0.000000324 -0.000000988 -0.000001762 48 1 -0.000000484 0.000003356 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006041 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000061 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= 5.46D-11 DEPred=-1.15D-11 R=-4.76D+00 Trust test=-4.76D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.31776741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 -0.00000 0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 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2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -0.00000 0.00000 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D103 0.00821 -0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00001 0.00001 3.13496 D106 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00653 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01091 -0.00000 0.00000 0.00000 0.00000 -0.01091 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 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 0.000026 0.000004 NO Predicted change in Energy=-1.458975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554405 2.612618 2 9 0 -3.554105 -0.918756 1.742605 3 9 0 -6.940542 -0.985280 -1.485653 4 8 0 -0.784113 0.303316 -1.225323 5 7 0 -2.199472 2.004268 0.782250 6 7 0 1.568150 -1.038735 0.239118 7 7 0 -1.991290 2.741567 -0.328069 8 7 0 -3.824366 3.467278 0.764423 9 7 0 8.693699 0.786783 -1.728503 10 6 0 -1.506139 -0.181082 -0.119020 11 6 0 -0.868129 -1.540058 0.288632 12 6 0 -1.384162 0.833182 1.043657 13 6 0 -2.976524 -0.397997 -0.489640 14 6 0 -0.782420 -2.491868 -0.907150 15 6 0 0.497503 -1.352350 0.898678 16 6 0 -3.934369 -0.761369 0.455050 17 6 0 -3.421654 -0.240902 -1.802848 18 6 0 2.667400 -0.934169 1.067758 19 6 0 -5.270291 -0.964687 0.156687 20 6 0 -4.753939 -0.436094 -2.156029 21 6 0 -3.301377 2.439516 1.411870 22 6 0 2.413735 -1.176028 2.390431 23 6 0 -5.653377 -0.794676 -1.165173 24 6 0 3.971999 -0.574264 0.481011 25 6 0 -2.989404 3.607822 -0.294013 26 6 0 5.156442 -0.667281 1.223914 27 6 0 4.031444 -0.129819 -0.846037 28 6 0 6.373270 -0.316084 0.661468 29 6 0 5.243955 0.222376 -1.419629 30 6 0 6.418302 0.131033 -0.664592 31 6 0 7.678719 0.494278 -1.254011 32 1 0 -1.521193 -1.971805 1.054348 33 1 0 -0.339206 1.142134 1.125814 34 1 0 -1.713618 0.407245 1.991258 35 1 0 -0.121851 -2.073011 -1.666957 36 1 0 -1.771672 -2.649989 -1.342627 37 1 0 -0.383971 -3.456947 -0.587175 38 1 0 -1.023637 1.239231 -1.343996 39 1 0 -2.696361 0.033136 -2.559915 40 1 0 -5.980225 -1.242344 0.925490 41 1 0 -5.096631 -0.315140 -3.176441 42 1 0 -3.668952 1.986807 2.322306 43 1 0 3.092686 -1.145364 3.229623 44 1 0 -3.111394 4.364561 -1.055507 45 1 0 5.134142 -1.028081 2.246458 46 1 0 3.113998 -0.062481 -1.418674 47 1 0 7.288003 -0.391216 1.238457 48 1 0 5.287300 0.568567 -2.446166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737547 4.679105 0.000000 4 O 4.533268 4.239683 6.295225 0.000000 5 N 4.974405 3.361753 6.046365 2.987780 0.000000 6 N 2.561299 5.339698 8.681908 3.078771 4.873381 7 N 5.886122 4.486430 6.302736 2.864858 1.348984 8 N 7.043144 4.501908 5.882063 4.817975 2.186549 9 N 9.345892 12.843915 15.736222 9.503466 11.244880 10 C 3.802851 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350595 2.386870 3.818164 12 C 3.569207 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953732 4.144650 6.366077 2.813235 5.007729 15 C 1.744948 4.161219 7.819482 2.982474 4.307449 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754329 3.635554 18 C 2.535283 6.258017 9.941583 4.324643 5.692308 19 C 6.533478 2.337207 2.342529 4.862466 4.316938 20 C 7.371677 4.107543 2.352072 4.143966 4.595014 21 C 5.818016 3.383969 5.776537 4.225489 1.341662 22 C 1.715563 6.008410 10.127335 5.048601 5.829426 23 C 7.477916 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638883 11.095956 5.128579 6.695269 25 C 7.008525 4.995659 6.174793 4.080491 2.086557 26 C 4.699585 8.729599 12.400802 6.498540 7.838476 27 C 4.972453 8.053822 11.023856 4.849851 6.784538 28 C 6.074762 10.004241 13.502427 7.427770 8.882033 29 C 6.290037 9.418480 12.244376 6.031742 7.964170 30 C 6.756562 10.312398 13.430525 7.226264 8.936911 31 C 8.190393 11.711221 14.695766 8.465035 10.198288 32 H 2.790082 2.390678 6.065820 3.303992 4.042679 33 H 3.267983 3.868239 7.411024 2.535627 2.078918 34 H 3.213938 2.281995 6.430301 3.349803 2.061126 35 H 4.399205 4.973709 6.907284 2.506105 5.190311 36 H 4.819702 3.961425 5.432213 3.116255 5.134221 37 H 3.893088 4.681884 7.064349 3.834961 5.915762 38 H 5.159805 4.537321 6.322837 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911820 40 H 6.950555 2.580396 2.608045 5.832207 4.985489 41 H 8.324262 5.190448 2.589954 4.773590 5.426272 42 H 5.674319 2.965053 5.834136 4.872587 2.128720 43 H 2.451873 6.814866 11.087159 6.080690 6.626971 44 H 7.964931 5.994903 6.593041 4.683885 3.127289 45 H 4.425597 8.703531 12.638373 6.989394 8.069754 46 H 4.903154 7.429030 10.097020 3.920008 6.111340 47 H 6.776310 10.866636 14.499144 8.468273 9.795848 48 H 7.116033 9.895877 12.363541 6.198619 8.278627 6 7 8 9 10 6 N 0.000000 7 N 5.223218 0.000000 8 N 7.046938 2.253966 0.000000 9 N 7.614295 10.952232 13.042304 0.000000 10 C 3.211711 2.970009 4.411937 10.371301 0.000000 11 C 2.487817 4.469242 5.834306 10.045476 1.555651 12 C 3.587131 2.427380 3.601532 10.452287 1.547717 13 C 4.647117 3.294489 4.151128 11.795448 1.531810 14 C 2.991773 5.402365 6.896305 10.060865 2.546498 15 C 1.296017 4.945620 6.474982 8.868799 2.534198 16 C 5.513736 4.081592 4.241376 12.908633 2.561756 17 C 5.450166 3.621607 4.528097 12.159089 2.551089 18 C 1.380554 6.096127 7.849062 6.862728 4.403863 19 C 6.839339 4.972239 4.701315 14.199106 3.854723 20 C 6.787394 4.590337 4.962808 13.509892 3.842218 21 C 6.098022 2.198853 1.322498 12.509010 3.526193 22 C 2.315602 6.491690 7.944690 7.762486 4.759482 23 C 7.360846 5.159132 5.023234 14.444963 4.320940 24 C 2.460231 6.870965 8.786222 5.387843 5.524909 25 C 6.530392 1.322040 1.355434 12.104170 4.072652 26 C 3.739470 8.069633 9.897506 4.831486 6.813945 27 C 2.841039 6.692270 8.788996 4.832756 5.585338 28 C 4.877476 8.960707 10.877325 3.508941 7.919120 29 C 4.225326 7.738643 9.875926 3.509230 6.886082 30 C 5.070406 8.811888 10.866686 2.596025 7.949329 31 C 6.474458 9.970795 12.051297 1.157967 9.279328 32 H 3.328553 4.934364 5.913737 10.940662 2.140959 33 H 3.029922 2.720541 4.205144 9.479809 2.159223 34 H 3.991348 3.302339 3.914612 11.058613 2.200557 35 H 2.749355 5.335502 7.093309 9.268017 2.809227 36 H 4.031435 5.490577 6.787796 11.021991 2.768253 37 H 3.215787 6.408759 7.849078 10.085433 3.494241 38 H 3.796412 2.055596 4.153758 9.735460 1.936663 39 H 5.212442 3.579646 4.910902 11.445205 2.724058 40 H 7.582251 5.775341 5.182105 15.049421 4.715371 41 H 7.523891 5.205749 5.608544 13.909851 4.717778 42 H 6.396938 3.226252 2.154750 13.064618 3.916322 43 H 3.358377 7.322036 8.671752 7.725772 5.769960 44 H 7.264282 2.101882 2.150719 12.353689 4.910878 45 H 4.092166 8.462282 10.132105 5.636000 7.099734 46 H 2.467993 5.925881 8.084925 5.652460 4.800920 47 H 5.842489 9.918348 11.772741 3.488053 8.900777 48 H 4.860684 7.885819 10.086272 3.488010 7.220000 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493057 17 C 3.547194 3.661642 1.395470 3.582552 4.888083 18 C 3.670709 4.420324 5.879358 4.269420 2.216284 19 C 4.441564 4.372762 2.449539 4.858499 5.828231 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797850 2.528162 3.431144 6.003461 5.391948 22 C 3.914168 4.502749 6.160765 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164616 6.511821 24 C 4.939292 5.566501 7.018205 5.311186 3.584967 25 C 5.598209 3.473441 4.010613 6.515592 6.179348 26 C 6.158892 6.712926 8.315883 6.568153 4.720255 27 C 5.223224 5.816107 7.022147 5.362490 4.126421 28 C 7.353569 7.851409 9.420743 7.641891 5.971160 29 C 6.586493 7.097379 8.296144 6.629249 5.512087 30 C 7.536130 8.018078 9.411335 7.667388 6.300801 31 C 8.920027 9.355744 10.719823 8.979324 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859158 1.092764 3.455016 4.187524 2.640856 34 H 2.721355 1.089914 2.897965 4.203898 3.029680 35 H 2.159930 4.169750 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764322 3.749633 39 H 3.732505 3.917611 2.133168 3.573577 4.907363 40 H 5.160208 5.044359 3.426038 5.651288 6.478718 41 H 5.602445 5.736750 3.423540 5.338562 6.998338 42 H 4.941580 2.861129 3.751504 6.230569 5.525942 43 H 4.949067 5.360528 7.157288 5.826012 3.494441 44 H 6.457823 4.456507 4.797953 7.242703 7.037475 45 H 6.334229 6.884716 8.582897 6.862479 4.839429 46 H 4.577714 5.205644 6.170100 4.620136 3.725578 47 H 8.291230 8.760339 10.408981 8.610929 6.866594 48 H 7.057955 7.533744 8.547106 6.969673 6.149802 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400272 4.187305 6.864872 4.128039 4.807179 22 C 6.649517 7.246366 1.368322 8.004907 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908625 7.745531 1.475054 9.256216 9.116746 25 C 4.532536 4.156452 7.381296 5.129660 4.788939 26 C 9.123752 9.106416 2.508175 10.485427 10.473448 27 C 8.096040 7.515085 2.483990 9.392802 8.887791 28 C 10.319317 10.100448 3.778964 11.672531 11.479001 29 C 9.419331 8.686441 3.763419 10.697815 10.046578 30 C 10.451210 9.912553 4.266727 11.768530 11.285609 31 C 11.805141 11.138222 5.704769 13.107078 12.500008 32 H 2.765453 3.843351 4.315227 3.984447 4.807866 33 H 4.122917 4.471167 3.654324 5.449174 5.722863 34 H 2.942335 4.211024 4.673924 4.230576 5.211023 35 H 4.556162 3.776743 4.068852 5.573193 4.937096 36 H 3.387593 2.956002 5.334731 4.162754 3.802220 37 H 4.577958 4.587846 4.291163 5.535414 5.539267 38 H 3.963752 2.855140 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400267 1.083194 42 H 3.333101 4.694756 7.089101 3.995686 5.206066 43 H 7.564735 8.281331 2.213398 8.911507 9.543470 44 H 5.406869 4.676010 8.122762 5.876320 5.191858 45 H 9.247604 9.498325 2.735501 10.612416 10.840040 46 H 7.326580 6.549364 2.672384 8.578580 7.911239 47 H 11.255771 11.134132 4.655525 12.617838 12.511312 48 H 9.758329 8.770119 4.633547 10.981277 10.095544 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757421 8.824175 0.000000 24 C 7.927885 2.536965 9.767619 0.000000 25 C 2.091005 7.699700 5.218971 8.157919 0.000000 26 C 9.012337 3.023578 11.071412 1.401236 9.323916 27 C 8.091347 3.766465 9.712860 1.400757 7.972891 28 C 10.087379 4.405307 12.173985 2.421843 10.196551 29 C 9.271234 4.947952 10.947647 2.421763 8.973096 30 C 10.203575 5.203665 12.117465 2.791818 10.036450 31 C 11.465312 6.617547 13.394554 4.229876 11.154578 32 H 4.770390 4.231080 4.835996 5.697104 5.925027 33 H 3.246457 3.814684 6.102481 4.684899 3.888325 34 H 2.643254 4.438596 5.189353 5.964096 4.134463 35 H 6.320716 4.867872 5.699448 4.860002 6.509969 36 H 5.985843 5.798785 4.305963 6.373699 6.460856 37 H 6.875733 4.679304 5.931982 5.331544 7.535594 38 H 3.771416 5.620939 5.059965 5.619234 3.252219 39 H 4.683139 7.216723 3.372613 7.354128 4.242472 40 H 4.579179 8.521092 2.162894 9.984521 5.827203 41 H 5.644792 9.388120 2.141289 9.781827 5.304567 42 H 1.081180 6.856183 4.882326 8.266413 3.151920 43 H 7.552458 1.079888 9.794429 2.941805 8.485317 44 H 3.135258 8.549834 5.752515 8.770823 1.080467 45 H 9.158534 2.728228 11.316549 2.161789 9.692140 46 H 7.445066 4.029843 8.801547 2.146367 7.210236 47 H 10.962577 5.069661 13.168886 3.406335 11.133996 48 H 9.599493 5.890132 11.099450 3.406530 9.075939 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805978 6.151110 8.075785 7.530087 8.391202 33 H 5.786687 4.960710 6.884719 6.204588 7.063413 34 H 6.995795 6.429963 8.227351 7.750880 8.559086 35 H 6.180097 4.658301 7.120039 5.841391 6.973962 36 H 7.649642 6.346181 8.706525 7.581255 8.675799 37 H 6.462078 5.534680 7.555424 6.775245 7.690937 38 H 6.958616 5.260809 7.820174 6.349994 7.554612 39 H 8.744968 6.944588 9.631068 8.024007 9.310152 40 H 11.155496 10.227880 12.390984 11.559723 12.575293 41 H 11.163003 9.422679 12.094964 10.502524 11.794157 42 H 9.281068 8.591542 10.435895 9.826250 10.682610 43 H 2.917279 4.303906 4.247983 5.302283 5.277672 44 H 9.943455 8.441769 10.715190 9.332852 10.435070 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388707 3.331488 0.000000 34 H 9.937572 2.564119 1.782712 0.000000 35 H 8.222554 3.061683 4.264267 4.697652 0.000000 36 H 9.960128 2.503630 4.746088 4.523808 1.777639 37 H 9.003545 2.488678 4.907940 4.832003 1.774801 38 H 8.734647 4.038609 2.564729 3.506023 3.447965 39 H 10.467107 4.296942 4.513387 4.671073 3.444028 40 H 13.940331 4.520142 6.127557 4.696908 6.459979 41 H 12.944515 5.781684 6.577700 6.218661 5.487903 42 H 11.991135 4.678802 3.637619 2.535338 6.706583 43 H 6.619901 5.167466 4.629961 5.200451 5.930453 44 H 11.464948 6.865112 4.777784 5.186223 7.124154 45 H 4.587563 6.826802 5.993598 7.001221 6.635673 46 H 4.601497 5.589844 4.455349 5.929094 3.817669 47 H 2.673790 8.951765 7.780628 9.068265 8.134852 48 H 2.673132 8.066143 6.689215 8.290333 6.069928 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088042 4.628124 2.393978 0.000000 40 H 4.983747 6.205697 5.989703 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502537 4.297242 42 H 6.207357 6.992184 4.582393 5.347789 4.209571 43 H 6.843342 5.656722 6.599121 8.271679 9.361417 44 H 7.147112 8.296635 3.769568 4.603992 6.602418 45 H 7.949992 6.661714 7.479994 9.249010 11.194642 46 H 5.529082 4.944651 4.338209 5.922149 9.465309 47 H 9.687196 8.461136 8.854987 10.690895 13.299182 48 H 7.836197 7.198884 6.441468 8.002405 11.899772 41 42 43 44 45 41 H 0.000000 42 H 6.129719 0.000000 43 H 10.430332 7.506894 0.000000 44 H 5.508097 4.168238 9.338748 0.000000 45 H 11.601070 9.305362 2.268901 10.390978 0.000000 46 H 8.400476 8.012673 4.772814 7.647620 4.294946 47 H 13.148242 11.264306 4.704696 11.663068 2.461866 48 H 10.447022 10.245203 6.322063 9.321028 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893963 0.0617846 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871556374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.chk" B after Tr= -0.000000 -0.000002 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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3436 3139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000763 -0.000003063 -0.000001882 2 9 0.000000353 -0.000002410 -0.000000415 3 9 -0.000000341 0.000001282 0.000000173 4 8 -0.000000204 0.000001386 0.000000626 5 7 -0.000000121 -0.000001285 0.000002997 6 7 0.000000188 -0.000000285 -0.000001646 7 7 -0.000000400 0.000000115 0.000004186 8 7 -0.000000166 -0.000001155 0.000005069 9 7 -0.000000478 0.000002816 -0.000000534 10 6 -0.000000215 0.000000073 0.000000239 11 6 0.000000106 -0.000000384 -0.000001612 12 6 0.000000161 -0.000001327 0.000001357 13 6 -0.000000299 0.000000245 0.000000324 14 6 0.000000004 0.000001044 -0.000002753 15 6 0.000000080 -0.000001142 -0.000001677 16 6 0.000000395 -0.000000785 -0.000000302 17 6 -0.000000201 0.000001892 0.000000672 18 6 0.000000401 -0.000001108 -0.000001097 19 6 0.000000118 -0.000000609 -0.000000059 20 6 -0.000000307 0.000002290 0.000000371 21 6 0.000000396 -0.000002081 0.000003596 22 6 0.000000461 -0.000002838 -0.000001889 23 6 -0.000000154 0.000000903 0.000000448 24 6 0.000000000 -0.000000336 -0.000001425 25 6 -0.000000349 0.000000260 0.000004942 26 6 0.000000355 -0.000001184 -0.000001671 27 6 -0.000000102 0.000001362 -0.000000833 28 6 0.000000262 -0.000000365 -0.000001680 29 6 -0.000000255 0.000002186 -0.000000610 30 6 -0.000000288 0.000001233 -0.000000749 31 6 -0.000000113 0.000002046 -0.000000855 32 1 0.000000381 -0.000001426 -0.000002018 33 1 0.000000150 -0.000001452 0.000001631 34 1 0.000000357 -0.000002581 0.000000864 35 1 -0.000000141 0.000002008 -0.000002443 36 1 -0.000000029 0.000001484 -0.000002778 37 1 0.000000172 0.000000635 -0.000004050 38 1 -0.000000325 0.000001547 0.000001793 39 1 -0.000000518 0.000002905 0.000000646 40 1 0.000000264 -0.000001602 -0.000000265 41 1 -0.000000613 0.000003483 0.000000655 42 1 0.000000267 -0.000003160 0.000003219 43 1 0.000000621 -0.000003705 -0.000001971 44 1 -0.000000561 0.000001058 0.000006052 45 1 0.000000513 -0.000002428 -0.000002129 46 1 -0.000000315 0.000002021 -0.000000561 47 1 0.000000239 -0.000001007 -0.000001793 48 1 -0.000000511 0.000003444 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006052 RMS 0.000001660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000085 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= -1.96D-11 DEPred=-1.46D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.69973496D-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: 0.25055 0.74945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 -0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 -0.00000 0.00000 2.60887 R12 2.49829 0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 -0.00000 0.00000 2.93976 R17 2.92476 -0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 -0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 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2.64394 R50 2.04886 -0.00000 -0.00000 0.00000 -0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 -0.00000 -0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 -0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92952 A12 1.92123 0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94853 0.00000 -0.00000 0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 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A36 1.98873 -0.00000 -0.00000 0.00000 -0.00000 1.98873 A37 2.11401 0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 -0.00000 0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 -0.00000 0.00000 2.06283 A44 2.09298 -0.00000 -0.00000 0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 -0.00000 0.00000 0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 A49 2.11484 0.00000 -0.00000 0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A51 2.06710 -0.00000 -0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.81805 D7 1.30441 0.00000 0.00000 -0.00000 0.00000 1.30441 D8 3.02887 0.00000 0.00000 0.00000 0.00000 3.02888 D9 0.01426 -0.00000 -0.00000 -0.00000 -0.00000 0.01426 D10 -1.02038 -0.00000 -0.00000 0.00000 -0.00000 -1.02038 D11 1.05646 -0.00000 -0.00000 0.00000 0.00000 1.05646 D12 3.12623 -0.00000 -0.00000 0.00000 0.00000 3.12623 D13 1.96553 -0.00000 -0.00000 0.00001 0.00000 1.96553 D14 -2.24082 0.00000 0.00000 0.00001 0.00001 -2.24081 D15 -0.17106 0.00000 0.00000 0.00001 0.00001 -0.17105 D16 -0.02011 0.00000 0.00000 0.00000 0.00000 -0.02011 D17 3.12830 -0.00000 -0.00000 0.00000 -0.00000 3.12830 D18 -3.01893 -0.00000 -0.00000 -0.00000 -0.00000 -3.01893 D19 0.12949 -0.00000 -0.00000 -0.00000 -0.00001 0.12948 D20 -0.00435 0.00000 -0.00000 0.00000 0.00000 -0.00435 D21 3.13943 0.00000 -0.00000 0.00000 0.00000 3.13943 D22 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D23 -3.13476 0.00000 0.00001 -0.00000 0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 0.00000 0.00000 -0.00421 D25 3.13211 0.00000 0.00000 0.00000 0.00000 3.13211 D26 0.01618 0.00000 -0.00000 -0.00000 -0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 0.00000 -3.13262 D28 -0.00733 -0.00000 -0.00000 0.00000 -0.00000 -0.00733 D29 3.13965 -0.00000 -0.00000 0.00000 0.00000 3.13965 D30 -0.92497 0.00000 -0.00000 0.00000 -0.00000 -0.92497 D31 1.22747 -0.00000 -0.00000 0.00000 -0.00000 1.22747 D32 -3.00604 0.00000 -0.00000 0.00000 -0.00000 -3.00604 D33 -2.99102 0.00000 -0.00000 0.00000 -0.00000 -2.99102 D34 -0.83858 -0.00000 -0.00000 0.00000 -0.00000 -0.83858 D35 1.21109 0.00000 -0.00000 0.00000 -0.00000 1.21109 D36 1.16896 0.00000 -0.00000 0.00000 -0.00000 1.16896 D37 -2.96178 -0.00000 -0.00000 0.00000 -0.00000 -2.96178 D38 -0.91211 0.00000 -0.00000 0.00000 -0.00000 -0.91211 D39 1.29118 0.00000 -0.00000 0.00000 -0.00000 1.29118 D40 -0.78926 0.00000 -0.00000 0.00000 -0.00000 -0.78926 D41 -2.90027 0.00000 -0.00000 0.00000 -0.00000 -2.90027 D42 -2.94435 -0.00000 -0.00000 0.00000 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0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D80 -3.13685 0.00000 0.00000 -0.00000 0.00000 -3.13685 D81 0.00146 0.00000 -0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 -0.00000 -0.00000 0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 -0.00000 0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 -0.00000 0.00000 -0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 0.00000 -3.12636 D87 3.13878 -0.00000 -0.00001 0.00000 -0.00000 3.13878 D88 0.00708 0.00000 0.00000 0.00000 0.00000 0.00708 D89 -2.95578 0.00000 0.00003 0.00000 0.00003 -2.95575 D90 0.18592 0.00000 0.00003 0.00000 0.00003 0.18595 D91 0.19426 0.00000 0.00003 0.00000 0.00003 0.19429 D92 -2.94723 0.00000 0.00004 -0.00000 0.00003 -2.94719 D93 3.14094 0.00000 0.00000 -0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 -0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 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=-4.284736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554400 2.612623 2 9 0 -3.554106 -0.918752 1.742607 3 9 0 -6.940542 -0.985285 -1.485651 4 8 0 -0.784113 0.303309 -1.225325 5 7 0 -2.199470 2.004270 0.782242 6 7 0 1.568150 -1.038737 0.239120 7 7 0 -1.991286 2.741565 -0.328080 8 7 0 -3.824359 3.467286 0.764412 9 7 0 8.693695 0.786793 -1.728501 10 6 0 -1.506139 -0.181085 -0.119020 11 6 0 -0.868130 -1.540059 0.288637 12 6 0 -1.384163 0.833183 1.043653 13 6 0 -2.976524 -0.398001 -0.489639 14 6 0 -0.782422 -2.491875 -0.907141 15 6 0 0.497503 -1.352349 0.898682 16 6 0 -3.934370 -0.761369 0.455051 17 6 0 -3.421654 -0.240910 -1.802848 18 6 0 2.667400 -0.934169 1.067760 19 6 0 -5.270291 -0.964688 0.156689 20 6 0 -4.753939 -0.436103 -2.156028 21 6 0 -3.301373 2.439523 1.411862 22 6 0 2.413736 -1.176024 2.390433 23 6 0 -5.653378 -0.794681 -1.165172 24 6 0 3.971998 -0.574263 0.481012 25 6 0 -2.989397 3.607824 -0.294025 26 6 0 5.156446 -0.667315 1.223903 27 6 0 4.031437 -0.129783 -0.846025 28 6 0 6.373273 -0.316115 0.661457 29 6 0 5.243947 0.222414 -1.419616 30 6 0 6.418300 0.131038 -0.664591 31 6 0 7.678716 0.494285 -1.254010 32 1 0 -1.521194 -1.971803 1.054355 33 1 0 -0.339206 1.142134 1.125812 34 1 0 -1.713621 0.407249 1.991256 35 1 0 -0.121854 -2.073020 -1.666951 36 1 0 -1.771674 -2.649998 -1.342616 37 1 0 -0.383971 -3.456952 -0.587162 38 1 0 -1.023636 1.239224 -1.344001 39 1 0 -2.696361 0.033125 -2.559916 40 1 0 -5.980225 -1.242341 0.925493 41 1 0 -5.096630 -0.315152 -3.176442 42 1 0 -3.668950 1.986818 2.322298 43 1 0 3.092687 -1.145355 3.229625 44 1 0 -3.111384 4.364561 -1.055521 45 1 0 5.134149 -1.028145 2.246437 46 1 0 3.113987 -0.062419 -1.418653 47 1 0 7.288010 -0.391274 1.238437 48 1 0 5.287289 0.568634 -2.446144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533268 4.239683 6.295226 0.000000 5 N 4.974406 3.361755 6.046366 2.987779 0.000000 6 N 2.561299 5.339698 8.681908 3.078770 4.873380 7 N 5.886122 4.486432 6.302739 2.864858 1.348984 8 N 7.043146 4.501915 5.882072 4.817977 2.186549 9 N 9.345891 12.843914 15.736220 9.503462 11.244872 10 C 3.802852 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350596 2.386870 3.818165 12 C 3.569208 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827083 14 C 3.953731 4.144649 6.366077 2.813236 5.007729 15 C 1.744948 4.161220 7.819482 2.982474 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258018 9.941583 4.324642 5.692308 19 C 6.533480 2.337207 2.342529 4.862466 4.316940 20 C 7.371678 4.107542 2.352072 4.143966 4.595014 21 C 5.818018 3.383974 5.776542 4.225490 1.341662 22 C 1.715563 6.008411 10.127336 5.048601 5.829427 23 C 7.477917 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638884 11.095956 5.128578 6.695266 25 C 7.008525 4.995664 6.174801 4.080492 2.086557 26 C 4.699586 8.729604 12.400803 6.498543 7.838490 27 C 4.972451 8.053816 11.023853 4.849841 6.784515 28 C 6.074762 10.004245 13.502427 7.427773 8.882044 29 C 6.290035 9.418474 12.244374 6.031733 7.964148 30 C 6.756561 10.312397 13.430524 7.226261 8.936905 31 C 8.190392 11.711220 14.695764 8.465032 10.198281 32 H 2.790082 2.390678 6.065822 3.303992 4.042679 33 H 3.267982 3.868239 7.411025 2.535629 2.078918 34 H 3.213941 2.281993 6.430299 3.349803 2.061125 35 H 4.399205 4.973708 6.907282 2.506104 5.190310 36 H 4.819702 3.961424 5.432213 3.116257 5.134222 37 H 3.893087 4.681884 7.064350 3.834961 5.915762 38 H 5.159805 4.537321 6.322838 0.973340 2.547310 39 H 6.417860 4.489265 4.494917 2.347515 3.911819 40 H 6.950556 2.580395 2.608046 5.832207 4.985490 41 H 8.324263 5.190448 2.589954 4.773590 5.426272 42 H 5.674322 2.965058 5.834140 4.872588 2.128720 43 H 2.451873 6.814868 11.087161 6.080689 6.626971 44 H 7.964931 5.994908 6.593051 4.683887 3.127289 45 H 4.425598 8.703539 12.638374 6.989401 8.069782 46 H 4.903152 7.429020 10.097016 3.919990 6.111298 47 H 6.776311 10.866642 14.499145 8.468278 9.795868 48 H 7.116031 9.895869 12.363538 6.198606 8.278592 6 7 8 9 10 6 N 0.000000 7 N 5.223216 0.000000 8 N 7.046937 2.253966 0.000000 9 N 7.614295 10.952221 13.042290 0.000000 10 C 3.211710 2.970010 4.411939 10.371299 0.000000 11 C 2.487817 4.469242 5.834309 10.045476 1.555651 12 C 3.587131 2.427380 3.601532 10.452283 1.547717 13 C 4.647116 3.294491 4.151134 11.795445 1.531810 14 C 2.991774 5.402366 6.896309 10.060869 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513736 4.081595 4.241384 12.908630 2.561756 17 C 5.450166 3.621609 4.528103 12.159087 2.551089 18 C 1.380554 6.096125 7.849061 6.862727 4.403863 19 C 6.839339 4.972242 4.701324 14.199104 3.854723 20 C 6.787393 4.590340 4.962815 13.509889 3.842218 21 C 6.098022 2.198853 1.322498 12.508999 3.526195 22 C 2.315602 6.491690 7.944690 7.762484 4.759483 23 C 7.360846 5.159135 5.023243 14.444961 4.320940 24 C 2.460231 6.870961 8.786217 5.387842 5.524909 25 C 6.530390 1.322040 1.355434 12.104155 4.072654 26 C 3.739468 8.069646 9.897520 4.831486 6.813949 27 C 2.841042 6.692242 8.788967 4.832756 5.585331 28 C 4.877475 8.960717 10.877335 3.508941 7.919123 29 C 4.225328 7.738616 9.875897 3.509230 6.886075 30 C 5.070406 8.811880 10.866676 2.596025 7.949327 31 C 6.474458 9.970785 12.051285 1.157967 9.279326 32 H 3.328553 4.934364 5.913741 10.940663 2.140959 33 H 3.029922 2.720542 4.205143 9.479804 2.159224 34 H 3.991350 3.302339 3.914612 11.058611 2.200556 35 H 2.749357 5.335502 7.093311 9.268022 2.809226 36 H 4.031435 5.490580 6.787802 11.021996 2.768253 37 H 3.215786 6.408759 7.849082 10.085438 3.494241 38 H 3.796410 2.055596 4.153759 9.735454 1.936663 39 H 5.212441 3.579647 4.910907 11.445202 2.724058 40 H 7.582251 5.775343 5.182114 15.049419 4.715371 41 H 7.523891 5.205752 5.608551 13.909849 4.717778 42 H 6.396939 3.226252 2.154750 13.064610 3.916323 43 H 3.358377 7.322034 8.671750 7.725769 5.769960 44 H 7.264280 2.101882 2.150719 12.353673 4.910881 45 H 4.092161 8.462309 10.132135 5.636000 7.099741 46 H 2.467999 5.925833 8.084877 5.652460 4.800906 47 H 5.842486 9.918367 11.772762 3.488053 8.900783 48 H 4.860687 7.885777 10.086227 3.488010 7.219989 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887600 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845126 4.493057 17 C 3.547194 3.661642 1.395470 3.582552 4.888083 18 C 3.670709 4.420325 5.879358 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858498 5.828232 20 C 4.721718 4.817099 2.436700 4.643153 6.143973 21 C 4.797852 2.528162 3.431148 6.003464 5.391949 22 C 3.914168 4.502750 6.160766 4.777121 2.434822 23 C 5.056456 5.074943 2.789130 5.164616 6.511821 24 C 4.939292 5.566501 7.018204 5.311187 3.584966 25 C 5.598211 3.473441 4.010618 6.515594 6.179347 26 C 6.158889 6.712938 8.315885 6.568144 4.720253 27 C 5.223227 5.816091 7.022142 5.362504 4.126422 28 C 7.353567 7.851418 9.420745 7.641884 5.971158 29 C 6.586496 7.097364 8.296139 6.629262 5.512089 30 C 7.536131 8.018075 9.411334 7.667391 6.300801 31 C 8.920027 9.355740 10.719821 8.979327 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897963 4.203898 3.029682 35 H 2.159930 4.169750 3.512960 1.090458 2.735954 36 H 2.170102 4.239929 2.692717 1.092365 3.443323 37 H 2.162385 4.697361 4.010987 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749632 39 H 3.732505 3.917611 2.133169 3.573577 4.907363 40 H 5.160208 5.044359 3.426037 5.651287 6.478718 41 H 5.602445 5.736749 3.423540 5.338562 6.998338 42 H 4.941582 2.861129 3.751507 6.230571 5.525943 43 H 4.949067 5.360528 7.157288 5.826012 3.494441 44 H 6.457825 4.456508 4.797959 7.242706 7.037474 45 H 6.334224 6.884738 8.582902 6.862461 4.839426 46 H 4.577720 5.205613 6.170090 4.620162 3.725581 47 H 8.291227 8.760355 10.408984 8.610918 6.866592 48 H 7.057960 7.533720 8.547098 6.969693 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400277 4.187308 6.864871 4.128045 4.807183 22 C 6.649518 7.246366 1.368321 8.004908 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745530 1.475054 9.256216 9.116745 25 C 4.532542 4.156458 7.381294 5.129667 4.788946 26 C 9.123755 9.106418 2.508175 10.485429 10.473448 27 C 8.096035 7.515080 2.483990 9.392798 8.887788 28 C 10.319320 10.100448 3.778964 11.672533 11.479001 29 C 9.419327 8.686437 3.763419 10.697811 10.046575 30 C 10.451208 9.912551 4.266727 11.768529 11.285608 31 C 11.805139 11.138220 5.704768 13.107077 12.500006 32 H 2.765454 3.843352 4.315226 3.984447 4.807866 33 H 4.122917 4.471168 3.654324 5.449174 5.722864 34 H 2.942332 4.211023 4.673926 4.230574 5.211021 35 H 4.556160 3.776741 4.068853 5.573192 4.937094 36 H 3.387592 2.956003 5.334731 4.162753 3.802220 37 H 4.577959 4.587846 4.291161 5.535415 5.539268 38 H 3.963752 2.855141 4.915686 5.014317 4.169085 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333106 4.694759 7.089101 3.995691 5.206069 43 H 7.564736 8.281331 2.213397 8.911508 9.543470 44 H 5.406875 4.676017 8.122759 5.876328 5.191866 45 H 9.247609 9.498327 2.735500 10.612420 10.840041 46 H 7.326571 6.549357 2.672384 8.578573 7.911234 47 H 11.255776 11.134134 4.655524 12.617842 12.511312 48 H 9.758321 8.770113 4.633547 10.981271 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757426 8.824175 0.000000 24 C 7.927883 2.536965 9.767618 0.000000 25 C 2.091005 7.699698 5.218978 8.157913 0.000000 26 C 9.012351 3.023580 11.071413 1.401236 9.323930 27 C 8.091322 3.766462 9.712857 1.400757 7.972861 28 C 10.087390 4.405308 12.173986 2.421843 10.196560 29 C 9.271210 4.947949 10.947644 2.421763 8.973066 30 C 10.203568 5.203664 12.117464 2.791818 10.036439 31 C 11.465303 6.617546 13.394553 4.229876 11.154565 32 H 4.770393 4.231080 4.835997 5.697104 5.925030 33 H 3.246456 3.814684 6.102481 4.684898 3.888325 34 H 2.643254 4.438600 5.189350 5.964098 4.134463 35 H 6.320718 4.867873 5.699446 4.860004 6.509970 36 H 5.985846 5.798785 4.305963 6.373701 6.460861 37 H 6.875736 4.679302 5.931983 5.331544 7.535597 38 H 3.771417 5.620938 5.059966 5.619231 3.252219 39 H 4.683141 7.216723 3.372613 7.354127 4.242476 40 H 4.579185 8.521093 2.162894 9.984520 5.827210 41 H 5.644795 9.388120 2.141289 9.781826 5.304573 42 H 1.081180 6.856185 4.882329 8.266412 3.151920 43 H 7.552458 1.079888 9.794430 2.941804 8.485314 44 H 3.135258 8.549833 5.752524 8.770817 1.080467 45 H 9.158563 2.728233 11.316551 2.161789 9.692170 46 H 7.445024 4.029839 8.801542 2.146367 7.210185 47 H 10.962597 5.069663 13.168887 3.406335 11.134016 48 H 9.599456 5.890129 11.099446 3.406529 9.075892 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428220 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151113 8.075783 7.530090 8.391202 33 H 5.786702 4.960689 6.884729 6.204570 7.063409 34 H 6.995808 6.429950 8.227361 7.750868 8.559085 35 H 6.180089 4.658317 7.120033 5.841405 6.973966 36 H 7.649633 6.346194 8.706519 7.581268 8.675802 37 H 6.462063 5.534699 7.555412 6.775262 7.690940 38 H 6.958622 5.260791 7.820179 6.349978 7.554606 39 H 8.744969 6.944583 9.631068 8.024002 9.310149 40 H 11.155498 10.227876 12.390986 11.559719 12.575292 41 H 11.163002 9.422676 12.094964 10.502522 11.794155 42 H 9.281083 8.591521 10.435906 9.826229 10.682604 43 H 2.917283 4.303900 4.247985 5.302278 5.277670 44 H 9.943468 8.441737 10.715198 9.332819 10.435057 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388703 3.331486 0.000000 34 H 9.937570 2.564118 1.782712 0.000000 35 H 8.222559 3.061683 4.264268 4.697651 0.000000 36 H 9.960132 2.503629 4.746089 4.523807 1.777639 37 H 9.003548 2.488679 4.907940 4.832003 1.774801 38 H 8.734641 4.038609 2.564731 3.506023 3.447965 39 H 10.467105 4.296942 4.513388 4.671072 3.444026 40 H 13.940329 4.520142 6.127556 4.696905 6.459977 41 H 12.944513 5.781685 6.577701 6.218658 5.487901 42 H 11.991128 4.678805 3.637618 2.535338 6.706585 43 H 6.619899 5.167466 4.629959 5.200455 5.930454 44 H 11.464933 6.865114 4.777784 5.186223 7.124155 45 H 4.587563 6.826796 5.993624 7.001245 6.635657 46 H 4.601497 5.589849 4.455311 5.929069 3.817701 47 H 2.673790 8.951761 7.780647 9.068282 8.134841 48 H 2.673132 8.066148 6.689187 8.290313 6.069951 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960506 4.799587 0.000000 39 H 3.088044 4.628125 2.393979 0.000000 40 H 4.983746 6.205698 5.989703 4.955669 0.000000 41 H 4.457551 6.227715 4.728976 2.502537 4.297242 42 H 6.207360 6.992186 4.582394 5.347791 4.209576 43 H 6.843342 5.656721 6.599119 8.271679 9.361419 44 H 7.147118 8.296638 3.769569 4.603997 6.602426 45 H 7.949975 6.661685 7.480008 9.249012 11.194646 46 H 5.529107 4.944688 4.338176 5.922142 9.465302 47 H 9.687184 8.461117 8.854997 10.690897 13.299185 48 H 7.836218 7.198913 6.441442 8.002398 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.430332 7.506895 0.000000 44 H 5.508106 4.168238 9.338744 0.000000 45 H 11.601070 9.305391 2.268913 10.391007 0.000000 46 H 8.400473 8.012635 4.772807 7.647566 4.294946 47 H 13.148242 11.264327 4.704701 11.663088 2.461867 48 H 10.447018 10.245170 6.322056 9.320976 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870492825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3269 2883. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000568 -0.000003167 -0.000001930 2 9 0.000000403 -0.000002422 -0.000000324 3 9 -0.000000200 0.000001272 0.000000239 4 8 -0.000000238 0.000001393 0.000000636 5 7 0.000000010 -0.000001164 0.000002991 6 7 0.000000101 -0.000000230 -0.000001400 7 7 -0.000000314 0.000000262 0.000003854 8 7 -0.000000141 -0.000001271 0.000005102 9 7 -0.000000417 0.000002749 -0.000000574 10 6 -0.000000014 0.000000035 0.000000176 11 6 0.000000179 -0.000000417 -0.000001577 12 6 0.000000159 -0.000001443 0.000001399 13 6 -0.000000056 0.000000377 0.000000158 14 6 0.000000029 0.000001026 -0.000002790 15 6 0.000000337 -0.000001072 -0.000001697 16 6 0.000000097 -0.000000887 -0.000000027 17 6 -0.000000361 0.000001917 0.000000433 18 6 0.000000219 -0.000001078 -0.000001649 19 6 0.000000097 -0.000000622 -0.000000065 20 6 -0.000000390 0.000002248 0.000000511 21 6 0.000000048 -0.000001992 0.000003732 22 6 0.000000570 -0.000002820 -0.000001752 23 6 -0.000000155 0.000000975 0.000000180 24 6 0.000000173 -0.000000301 -0.000001353 25 6 -0.000000286 0.000000112 0.000005067 26 6 0.000000245 -0.000001114 -0.000001705 27 6 -0.000000159 0.000001285 -0.000000778 28 6 0.000000119 -0.000000393 -0.000001398 29 6 -0.000000355 0.000002102 -0.000000662 30 6 -0.000000188 0.000001278 -0.000000950 31 6 -0.000000171 0.000002127 -0.000000799 32 1 0.000000339 -0.000001425 -0.000002002 33 1 0.000000141 -0.000001439 0.000001579 34 1 0.000000342 -0.000002588 0.000000936 35 1 -0.000000161 0.000002007 -0.000002406 36 1 -0.000000048 0.000001486 -0.000002788 37 1 0.000000146 0.000000671 -0.000004051 38 1 -0.000000366 0.000001543 0.000001828 39 1 -0.000000488 0.000002915 0.000000680 40 1 0.000000268 -0.000001611 -0.000000265 41 1 -0.000000582 0.000003481 0.000000705 42 1 0.000000296 -0.000003138 0.000003227 43 1 0.000000698 -0.000003728 -0.000001869 44 1 -0.000000550 0.000001037 0.000006048 45 1 0.000000517 -0.000002345 -0.000002136 46 1 -0.000000256 0.000001949 -0.000000565 47 1 0.000000287 -0.000000950 -0.000001759 48 1 -0.000000494 0.000003370 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000024 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= -1.68D-11 DEPred=-4.28D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.24464711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79325 0.20675 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 -0.00000 -0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 -0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 0.00000 2.54921 R8 2.74141 0.00000 -0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 -0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 0.00000 -0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 -0.00000 0.00000 2.63340 R25 2.63706 0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 -0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 -0.00000 0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 -0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 -0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 -0.00000 0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 -0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 0.00000 0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 -0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 -0.00000 0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 -0.00000 0.00000 2.03538 A30 1.91706 0.00000 -0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 -0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 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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=-2.518421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554402 2.612623 2 9 0 -3.554107 -0.918753 1.742607 3 9 0 -6.940543 -0.985280 -1.485651 4 8 0 -0.784112 0.303308 -1.225324 5 7 0 -2.199469 2.004269 0.782243 6 7 0 1.568150 -1.038739 0.239120 7 7 0 -1.991283 2.741565 -0.328077 8 7 0 -3.824358 3.467285 0.764412 9 7 0 8.693694 0.786797 -1.728502 10 6 0 -1.506139 -0.181086 -0.119020 11 6 0 -0.868130 -1.540061 0.288637 12 6 0 -1.384162 0.833181 1.043654 13 6 0 -2.976524 -0.398000 -0.489639 14 6 0 -0.782422 -2.491875 -0.907142 15 6 0 0.497503 -1.352351 0.898682 16 6 0 -3.934370 -0.761369 0.455051 17 6 0 -3.421654 -0.240908 -1.802848 18 6 0 2.667400 -0.934171 1.067760 19 6 0 -5.270292 -0.964686 0.156688 20 6 0 -4.753939 -0.436099 -2.156028 21 6 0 -3.301373 2.439521 1.411861 22 6 0 2.413736 -1.176026 2.390433 23 6 0 -5.653378 -0.794678 -1.165172 24 6 0 3.971998 -0.574264 0.481011 25 6 0 -2.989394 3.607823 -0.294023 26 6 0 5.156444 -0.667307 1.223905 27 6 0 4.031438 -0.129791 -0.846027 28 6 0 6.373272 -0.316107 0.661459 29 6 0 5.243947 0.222407 -1.419619 30 6 0 6.418299 0.131039 -0.664592 31 6 0 7.678714 0.494288 -1.254010 32 1 0 -1.521194 -1.971804 1.054355 33 1 0 -0.339205 1.142132 1.125813 34 1 0 -1.713620 0.407247 1.991256 35 1 0 -0.121855 -2.073020 -1.666952 36 1 0 -1.771674 -2.649998 -1.342617 37 1 0 -0.383972 -3.456953 -0.587163 38 1 0 -1.023634 1.239223 -1.343999 39 1 0 -2.696361 0.033127 -2.559916 40 1 0 -5.980226 -1.242340 0.925492 41 1 0 -5.096630 -0.315147 -3.176441 42 1 0 -3.668951 1.986814 2.322297 43 1 0 3.092686 -1.145357 3.229625 44 1 0 -3.111380 4.364562 -1.055519 45 1 0 5.134148 -1.028130 2.246441 46 1 0 3.113988 -0.062433 -1.418657 47 1 0 7.288008 -0.391258 1.238440 48 1 0 5.287289 0.568621 -2.446149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737549 4.679105 0.000000 4 O 4.533267 4.239683 6.295226 0.000000 5 N 4.974405 3.361755 6.046365 2.987779 0.000000 6 N 2.561299 5.339698 8.681909 3.078770 4.873379 7 N 5.886120 4.486433 6.302740 2.864858 1.348984 8 N 7.043145 4.501914 5.882068 4.817976 2.186549 9 N 9.345891 12.843913 15.736219 9.503460 11.244868 10 C 3.802852 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116812 6.350597 2.386870 3.818164 12 C 3.569207 2.875147 6.370052 2.406052 1.450692 13 C 4.988719 2.363833 4.129211 2.416554 2.827082 14 C 3.953731 4.144649 6.366078 2.813236 5.007729 15 C 1.744948 4.161220 7.819483 2.982473 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281111 17 C 6.218364 3.612100 3.610718 2.754330 3.635554 18 C 2.535283 6.258018 9.941583 4.324641 5.692306 19 C 6.533480 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107542 2.352072 4.143966 4.595013 21 C 5.818017 3.383973 5.776538 4.225489 1.341662 22 C 1.715563 6.008411 10.127336 5.048600 5.829426 23 C 7.477917 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638884 11.095956 5.128576 6.695265 25 C 7.008524 4.995664 6.174800 4.080491 2.086557 26 C 4.699586 8.729603 12.400803 6.498541 7.838485 27 C 4.972451 8.053817 11.023853 4.849841 6.784517 28 C 6.074762 10.004244 13.502427 7.427770 8.882038 29 C 6.290036 9.418475 12.244373 6.031732 7.964149 30 C 6.756562 10.312397 13.430523 7.226259 8.936903 31 C 8.190393 11.711220 14.695763 8.465030 10.198278 32 H 2.790082 2.390678 6.065823 3.303992 4.042679 33 H 3.267980 3.868239 7.411024 2.535629 2.078918 34 H 3.213941 2.281993 6.430298 3.349803 2.061125 35 H 4.399205 4.973708 6.907283 2.506104 5.190310 36 H 4.819702 3.961424 5.432214 3.116257 5.134222 37 H 3.893087 4.681884 7.064352 3.834961 5.915762 38 H 5.159804 4.537322 6.322838 0.973340 2.547310 39 H 6.417859 4.489265 4.494917 2.347515 3.911819 40 H 6.950557 2.580395 2.608046 5.832207 4.985490 41 H 8.324263 5.190448 2.589954 4.773590 5.426271 42 H 5.674322 2.965055 5.834134 4.872587 2.128720 43 H 2.451873 6.814868 11.087161 6.080688 6.626969 44 H 7.964930 5.994909 6.593050 4.683887 3.127289 45 H 4.425598 8.703538 12.638374 6.989398 8.069774 46 H 4.903152 7.429021 10.097016 3.919991 6.111304 47 H 6.776311 10.866641 14.499145 8.468275 9.795861 48 H 7.116031 9.895869 12.363536 6.198606 8.278595 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046937 2.253966 0.000000 9 N 7.614295 10.952216 13.042287 0.000000 10 C 3.211710 2.970010 4.411938 10.371297 0.000000 11 C 2.487817 4.469243 5.834308 10.045476 1.555651 12 C 3.587130 2.427380 3.601532 10.452281 1.547717 13 C 4.647117 3.294492 4.151132 11.795444 1.531810 14 C 2.991773 5.402367 6.896307 10.060869 2.546498 15 C 1.296017 4.945619 6.474982 8.868799 2.534198 16 C 5.513736 4.081596 4.241381 12.908629 2.561756 17 C 5.450166 3.621610 4.528100 12.159085 2.551089 18 C 1.380554 6.096123 7.849060 6.862727 4.403862 19 C 6.839339 4.972243 4.701321 14.199103 3.854723 20 C 6.787393 4.590340 4.962811 13.509888 3.842218 21 C 6.098022 2.198852 1.322498 12.508997 3.526194 22 C 2.315602 6.491688 7.944689 7.762485 4.759482 23 C 7.360846 5.159136 5.023239 14.444960 4.320940 24 C 2.460231 6.870958 8.786216 5.387842 5.524908 25 C 6.530390 1.322040 1.355434 12.104150 4.072654 26 C 3.739468 8.069639 9.897515 4.831486 6.813947 27 C 2.841042 6.692243 8.788970 4.832756 5.585331 28 C 4.877475 8.960709 10.877330 3.508941 7.919121 29 C 4.225327 7.738616 9.875899 3.509230 6.886075 30 C 5.070406 8.811876 10.866674 2.596025 7.949326 31 C 6.474458 9.970780 12.051282 1.157967 9.279324 32 H 3.328553 4.934365 5.913740 10.940663 2.140959 33 H 3.029922 2.720541 4.205144 9.479802 2.159224 34 H 3.991350 3.302339 3.914612 11.058609 2.200556 35 H 2.749356 5.335502 7.093309 9.268022 2.809226 36 H 4.031435 5.490581 6.787800 11.021996 2.768254 37 H 3.215786 6.408760 7.849081 10.085439 3.494241 38 H 3.796409 2.055596 4.153759 9.735450 1.936663 39 H 5.212441 3.579648 4.910903 11.445200 2.724058 40 H 7.582251 5.775344 5.182111 15.049419 4.715371 41 H 7.523891 5.205752 5.608546 13.909847 4.717778 42 H 6.396939 3.226252 2.154750 13.064609 3.916322 43 H 3.358377 7.322032 8.671749 7.725770 5.769959 44 H 7.264279 2.101882 2.150719 12.353667 4.910881 45 H 4.092163 8.462300 10.132127 5.636000 7.099739 46 H 2.467998 5.925839 8.084884 5.652460 4.800907 47 H 5.842487 9.918357 11.772754 3.488053 8.900780 48 H 4.860686 7.885780 10.086231 3.488010 7.219990 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845127 4.493058 17 C 3.547195 3.661641 1.395470 3.582553 4.888083 18 C 3.670709 4.420324 5.879357 4.269421 2.216284 19 C 4.441564 4.372761 2.449539 4.858499 5.828232 20 C 4.721719 4.817098 2.436700 4.643154 6.143973 21 C 4.797851 2.528162 3.431145 6.003462 5.391948 22 C 3.914168 4.502749 6.160766 4.777121 2.434822 23 C 5.056457 5.074943 2.789130 5.164617 6.511822 24 C 4.939292 5.566499 7.018204 5.311187 3.584966 25 C 5.598211 3.473441 4.010618 6.515594 6.179347 26 C 6.158890 6.712934 8.315884 6.568146 4.720254 27 C 5.223226 5.816092 7.022141 5.362501 4.126422 28 C 7.353568 7.851414 9.420743 7.641886 5.971159 29 C 6.586495 7.097365 8.296138 6.629260 5.512088 30 C 7.536131 8.018073 9.411332 7.667391 6.300801 31 C 8.920027 9.355738 10.719820 8.979327 7.721008 32 H 1.095088 2.808351 2.641734 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187524 2.640855 34 H 2.721355 1.089914 2.897963 4.203898 3.029682 35 H 2.159931 4.169749 3.512961 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448620 2.687789 3.764322 3.749631 39 H 3.732506 3.917610 2.133168 3.573578 4.907363 40 H 5.160208 5.044359 3.426038 5.651288 6.478718 41 H 5.602445 5.736749 3.423540 5.338563 6.998339 42 H 4.941581 2.861129 3.751504 6.230569 5.525943 43 H 4.949067 5.360527 7.157288 5.826012 3.494441 44 H 6.457825 4.456508 4.797959 7.242707 7.037474 45 H 6.334225 6.884732 8.582901 6.862466 4.839427 46 H 4.577718 5.205618 6.170090 4.620157 3.725580 47 H 8.291228 8.760350 10.408983 8.610921 6.866593 48 H 7.057958 7.533722 8.547098 6.969690 6.149803 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632393 6.767391 0.000000 19 C 1.383851 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400274 4.187305 6.864871 4.128041 4.807179 22 C 6.649518 7.246366 1.368322 8.004908 8.520173 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745529 1.475054 9.256216 9.116745 25 C 4.532542 4.156457 7.381293 5.129667 4.788944 26 C 9.123754 9.106417 2.508175 10.485429 10.473447 27 C 8.096035 7.515080 2.483990 9.392798 8.887787 28 C 10.319319 10.100447 3.778964 11.672532 11.479000 29 C 9.419326 8.686436 3.763419 10.697811 10.046574 30 C 10.451208 9.912549 4.266727 11.768528 11.285606 31 C 11.805139 11.138219 5.704769 13.107076 12.500005 32 H 2.765454 3.843352 4.315227 3.984448 4.807867 33 H 4.122917 4.471168 3.654323 5.449174 5.722863 34 H 2.942332 4.211022 4.673926 4.230573 5.211021 35 H 4.556161 3.776742 4.068853 5.573192 4.937095 36 H 3.387593 2.956005 5.334731 4.162754 3.802222 37 H 4.577959 4.587847 4.291162 5.535416 5.539269 38 H 3.963753 2.855141 4.915684 5.014317 4.169085 39 H 3.354686 1.083650 6.547184 3.873072 2.148703 40 H 2.153642 3.872079 8.654284 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333101 4.694755 7.089101 3.995686 5.206064 43 H 7.564736 8.281330 2.213397 8.911508 9.543470 44 H 5.406875 4.676016 8.122757 5.876328 5.191866 45 H 9.247608 9.498326 2.735501 10.612420 10.840041 46 H 7.326571 6.549357 2.672384 8.578573 7.911233 47 H 11.255774 11.134132 4.655525 12.617841 12.511311 48 H 9.758321 8.770112 4.633547 10.981270 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757422 8.824175 0.000000 24 C 7.927882 2.536965 9.767618 0.000000 25 C 2.091005 7.699697 5.218977 8.157911 0.000000 26 C 9.012346 3.023580 11.071412 1.401236 9.323923 27 C 8.091325 3.766463 9.712856 1.400757 7.972863 28 C 10.087385 4.405308 12.173985 2.421843 10.196553 29 C 9.271212 4.947950 10.947643 2.421763 8.973066 30 C 10.203566 5.203664 12.117463 2.791818 10.036435 31 C 11.465301 6.617546 13.394551 4.229876 11.154560 32 H 4.770392 4.231080 4.835997 5.697104 5.925030 33 H 3.246457 3.814682 6.102481 4.684896 3.888325 34 H 2.643254 4.438599 5.189350 5.964097 4.134463 35 H 6.320716 4.867873 5.699447 4.860004 6.509969 36 H 5.985845 5.798785 4.305964 6.373701 6.460861 37 H 6.875735 4.679303 5.931985 5.331544 7.535597 38 H 3.771416 5.620936 5.059966 5.619229 3.252219 39 H 4.683138 7.216723 3.372613 7.354126 4.242475 40 H 4.579182 8.521094 2.162894 9.984520 5.827210 41 H 5.644791 9.388120 2.141289 9.781826 5.304572 42 H 1.081180 6.856186 4.882324 8.266411 3.151920 43 H 7.552457 1.079887 9.794429 2.941804 8.485312 44 H 3.135258 8.549831 5.752524 8.770814 1.080467 45 H 9.158556 2.728232 11.316550 2.161789 9.692160 46 H 7.445030 4.029840 8.801542 2.146367 7.210191 47 H 10.962590 5.069663 13.168887 3.406335 11.134006 48 H 9.599460 5.890130 11.099445 3.406530 9.075895 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790603 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151112 8.075784 7.530089 8.391202 33 H 5.786696 4.960692 6.884724 6.204571 7.063407 34 H 6.995805 6.429952 8.227358 7.750869 8.559084 35 H 6.180091 4.658314 7.120035 5.841403 6.973966 36 H 7.649636 6.346192 8.706521 7.581265 8.675802 37 H 6.462067 5.534696 7.555416 6.775260 7.690940 38 H 6.958618 5.260791 7.820174 6.349977 7.554603 39 H 8.744967 6.944582 9.631067 8.024001 9.310148 40 H 11.155498 10.227876 12.390986 11.559718 12.575291 41 H 11.163002 9.422675 12.094963 10.502520 11.794154 42 H 9.281079 8.591524 10.435903 9.826231 10.682603 43 H 2.917283 4.303901 4.247985 5.302279 5.277671 44 H 9.943461 8.441738 10.715190 9.332819 10.435053 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388701 3.331486 0.000000 34 H 9.937569 2.564117 1.782712 0.000000 35 H 8.222559 3.061683 4.264267 4.697651 0.000000 36 H 9.960132 2.503629 4.746089 4.523807 1.777639 37 H 9.003549 2.488679 4.907939 4.832003 1.774801 38 H 8.734638 4.038609 2.564731 3.506022 3.447965 39 H 10.467103 4.296943 4.513388 4.671072 3.444027 40 H 13.940329 4.520143 6.127556 4.696905 6.459978 41 H 12.944511 5.781686 6.577701 6.218658 5.487902 42 H 11.991127 4.678803 3.637619 2.535338 6.706583 43 H 6.619900 5.167466 4.629957 5.200454 5.930454 44 H 11.464928 6.865115 4.777784 5.186223 7.124155 45 H 4.587563 6.826798 5.993616 7.001240 6.635661 46 H 4.601497 5.589848 4.455317 5.929073 3.817694 47 H 2.673790 8.951763 7.780640 9.068278 8.134844 48 H 2.673132 8.066147 6.689190 8.290316 6.069947 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960506 4.799587 0.000000 39 H 3.088046 4.628126 2.393979 0.000000 40 H 4.983747 6.205699 5.989704 4.955669 0.000000 41 H 4.457553 6.227716 4.728975 2.502537 4.297242 42 H 6.207357 6.992185 4.582393 5.347787 4.209571 43 H 6.843342 5.656721 6.599117 8.271678 9.361419 44 H 7.147118 8.296638 3.769569 4.603996 6.602426 45 H 7.949979 6.661692 7.480002 9.249011 11.194646 46 H 5.529102 4.944681 4.338179 5.922141 9.465302 47 H 9.687188 8.461122 8.854991 10.690895 13.299185 48 H 7.836214 7.198908 6.441443 8.002397 11.899766 41 42 43 44 45 41 H 0.000000 42 H 6.129716 0.000000 43 H 10.430332 7.506896 0.000000 44 H 5.508104 4.168238 9.338742 0.000000 45 H 11.601070 9.305386 2.268911 10.390996 0.000000 46 H 8.400472 8.012641 4.772808 7.647573 4.294946 47 H 13.148241 11.264321 4.704701 11.663077 2.461866 48 H 10.447016 10.245174 6.322057 9.320980 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893960 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871859693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3450 3149. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000547 -0.000003202 -0.000001922 2 9 0.000000410 -0.000002424 -0.000000315 3 9 -0.000000186 0.000001249 0.000000239 4 8 -0.000000279 0.000001437 0.000000634 5 7 -0.000000020 -0.000001081 0.000002923 6 7 0.000000009 -0.000000188 -0.000001328 7 7 -0.000000325 0.000000244 0.000003788 8 7 -0.000000140 -0.000001228 0.000005161 9 7 -0.000000422 0.000002716 -0.000000569 10 6 0.000000046 0.000000013 0.000000173 11 6 0.000000206 -0.000000459 -0.000001561 12 6 0.000000147 -0.000001441 0.000001410 13 6 -0.000000021 0.000000378 0.000000170 14 6 0.000000014 0.000001035 -0.000002793 15 6 0.000000410 -0.000001031 -0.000001755 16 6 0.000000124 -0.000000895 -0.000000013 17 6 -0.000000383 0.000001929 0.000000405 18 6 0.000000244 -0.000001145 -0.000001740 19 6 0.000000057 -0.000000622 -0.000000085 20 6 -0.000000369 0.000002243 0.000000513 21 6 0.000000061 -0.000002013 0.000003808 22 6 0.000000573 -0.000002730 -0.000001737 23 6 -0.000000162 0.000000999 0.000000176 24 6 0.000000232 -0.000000295 -0.000001322 25 6 -0.000000228 0.000000024 0.000005036 26 6 0.000000176 -0.000001160 -0.000001743 27 6 -0.000000196 0.000001331 -0.000000720 28 6 0.000000103 -0.000000450 -0.000001291 29 6 -0.000000479 0.000002157 -0.000000706 30 6 -0.000000222 0.000001261 -0.000000928 31 6 -0.000000018 0.000002197 -0.000000875 32 1 0.000000333 -0.000001432 -0.000002015 33 1 0.000000104 -0.000001416 0.000001568 34 1 0.000000342 -0.000002592 0.000000948 35 1 -0.000000173 0.000002004 -0.000002392 36 1 -0.000000067 0.000001481 -0.000002803 37 1 0.000000142 0.000000675 -0.000004051 38 1 -0.000000356 0.000001533 0.000001827 39 1 -0.000000495 0.000002902 0.000000677 40 1 0.000000272 -0.000001613 -0.000000262 41 1 -0.000000579 0.000003471 0.000000712 42 1 0.000000291 -0.000003136 0.000003248 43 1 0.000000728 -0.000003741 -0.000001842 44 1 -0.000000551 0.000001037 0.000006049 45 1 0.000000522 -0.000002402 -0.000002156 46 1 -0.000000247 0.000001980 -0.000000550 47 1 0.000000314 -0.000001012 -0.000001776 48 1 -0.000000487 0.000003411 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006049 RMS 0.000001656 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 0.000000059 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= 3.46D-11 DEPred=-2.52D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.37570988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29748 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 -0.00000 0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 -0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 -0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93976 -0.00000 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-0.00451 D121 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.384919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554383 2.612629 2 9 0 -3.554106 -0.918738 1.742611 3 9 0 -6.940541 -0.985312 -1.485647 4 8 0 -0.784115 0.303304 -1.225331 5 7 0 -2.199475 2.004276 0.782226 6 7 0 1.568150 -1.038730 0.239123 7 7 0 -1.991300 2.741560 -0.328104 8 7 0 -3.824355 3.467302 0.764403 9 7 0 8.693701 0.786785 -1.728496 10 6 0 -1.506140 -0.181083 -0.119022 11 6 0 -0.868129 -1.540054 0.288644 12 6 0 -1.384165 0.833192 1.043644 13 6 0 -2.976525 -0.398005 -0.489639 14 6 0 -0.782421 -2.491877 -0.907128 15 6 0 0.497503 -1.352339 0.898687 16 6 0 -3.934370 -0.761368 0.455054 17 6 0 -3.421656 -0.240928 -1.802850 18 6 0 2.667401 -0.934162 1.067763 19 6 0 -5.270291 -0.964694 0.156693 20 6 0 -4.753939 -0.436129 -2.156029 21 6 0 -3.301368 2.439542 1.411856 22 6 0 2.413737 -1.176011 2.390437 23 6 0 -5.653377 -0.794701 -1.165169 24 6 0 3.971999 -0.574259 0.481014 25 6 0 -2.989405 3.607824 -0.294046 26 6 0 5.156455 -0.667386 1.223883 27 6 0 4.031430 -0.129708 -0.845999 28 6 0 6.373284 -0.316188 0.661437 29 6 0 5.243941 0.222488 -1.419589 30 6 0 6.418302 0.131037 -0.664587 31 6 0 7.678720 0.494281 -1.254005 32 1 0 -1.521193 -1.971793 1.054365 33 1 0 -0.339209 1.142146 1.125800 34 1 0 -1.713622 0.407264 1.991249 35 1 0 -0.121856 -2.073027 -1.666942 36 1 0 -1.771674 -2.650007 -1.342600 37 1 0 -0.383968 -3.456951 -0.587143 38 1 0 -1.023642 1.239217 -1.344014 39 1 0 -2.696363 0.033102 -2.559921 40 1 0 -5.980224 -1.242343 0.925500 41 1 0 -5.096631 -0.315190 -3.176443 42 1 0 -3.668936 1.986847 2.322300 43 1 0 3.092689 -1.145335 3.229628 44 1 0 -3.111398 4.364556 -1.055548 45 1 0 5.134164 -1.028277 2.246395 46 1 0 3.113973 -0.062287 -1.418609 47 1 0 7.288029 -0.391406 1.238398 48 1 0 5.287277 0.568764 -2.446098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533271 4.239684 6.295226 0.000000 5 N 4.974410 3.361752 6.046370 2.987780 0.000000 6 N 2.561300 5.339699 8.681907 3.078772 4.873381 7 N 5.886128 4.486425 6.302735 2.864856 1.348984 8 N 7.043147 4.501919 5.882101 4.817985 2.186549 9 N 9.345890 12.843916 15.736227 9.503470 11.244879 10 C 3.802854 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350593 2.386870 3.818164 12 C 3.569211 2.875145 6.370054 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416555 2.827083 14 C 3.953730 4.144650 6.366071 2.813236 5.007729 15 C 1.744949 4.161221 7.819480 2.982474 4.307449 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610717 2.754330 3.635558 18 C 2.535282 6.258019 9.941583 4.324646 5.692313 19 C 6.533478 2.337207 2.342529 4.862466 4.316941 20 C 7.371676 4.107542 2.352072 4.143967 4.595019 21 C 5.818018 3.383980 5.776568 4.225497 1.341662 22 C 1.715563 6.008412 10.127335 5.048605 5.829434 23 C 7.477915 3.588525 1.340086 4.991888 4.853458 24 C 3.981456 7.638885 11.095957 5.128583 6.695272 25 C 7.008530 4.995661 6.174811 4.080496 2.086557 26 C 4.699586 8.729613 12.400804 6.498559 7.838530 27 C 4.972449 8.053808 11.023854 4.849832 6.784481 28 C 6.074762 10.004253 13.502431 7.427788 8.882080 29 C 6.290033 9.418468 12.244376 6.031727 7.964119 30 C 6.756560 10.312398 13.430528 7.226267 8.936911 31 C 8.190391 11.711222 14.695770 8.465039 10.198288 32 H 2.790080 2.390679 6.065818 3.303992 4.042678 33 H 3.267987 3.868237 7.411027 2.535629 2.078918 34 H 3.213944 2.281991 6.430300 3.349802 2.061125 35 H 4.399206 4.973708 6.907275 2.506104 5.190310 36 H 4.819699 3.961424 5.432206 3.116259 5.134223 37 H 3.893083 4.681886 7.064345 3.834961 5.915762 38 H 5.159810 4.537320 6.322838 0.973340 2.547312 39 H 6.417860 4.489265 4.494917 2.347516 3.911824 40 H 6.950554 2.580395 2.608046 5.832207 4.985490 41 H 8.324261 5.190448 2.589954 4.773590 5.426277 42 H 5.674320 2.965071 5.834174 4.872596 2.128720 43 H 2.451875 6.814869 11.087160 6.080693 6.626977 44 H 7.964937 5.994904 6.593058 4.683891 3.127289 45 H 4.425598 8.703553 12.638374 6.989422 8.069847 46 H 4.903149 7.429004 10.097016 3.919963 6.111227 47 H 6.776311 10.866655 14.499150 8.468299 9.795923 48 H 7.116029 9.895858 12.363541 6.198592 8.278540 6 7 8 9 10 6 N 0.000000 7 N 5.223220 0.000000 8 N 7.046939 2.253966 0.000000 9 N 7.614296 10.952237 13.042294 0.000000 10 C 3.211711 2.970007 4.411947 10.371304 0.000000 11 C 2.487817 4.469240 5.834315 10.045478 1.555651 12 C 3.587131 2.427380 3.601533 10.452287 1.547716 13 C 4.647117 3.294485 4.151149 11.795451 1.531810 14 C 2.991774 5.402363 6.896318 10.060873 2.546497 15 C 1.296017 4.945621 6.474985 8.868799 2.534198 16 C 5.513736 4.081588 4.241397 12.908635 2.561756 17 C 5.450165 3.621606 4.528126 12.159095 2.551089 18 C 1.380554 6.096135 7.849064 6.862727 4.403865 19 C 6.839338 4.972235 4.701343 14.199109 3.854723 20 C 6.787392 4.590336 4.962844 13.509897 3.842218 21 C 6.098023 2.198853 1.322498 12.509000 3.526203 22 C 2.315602 6.491701 7.944692 7.762482 4.759486 23 C 7.360845 5.159130 5.023270 14.444968 4.320940 24 C 2.460231 6.870973 8.786220 5.387842 5.524911 25 C 6.530394 1.322039 1.355434 12.104168 4.072656 26 C 3.739463 8.069695 9.897561 4.831486 6.813961 27 C 2.841049 6.692210 8.788926 4.832756 5.585322 28 C 4.877472 8.960763 10.877373 3.508941 7.919135 29 C 4.225333 7.738590 9.875860 3.509231 6.886069 30 C 5.070407 8.811893 10.866678 2.596025 7.949330 31 C 6.474459 9.970800 12.051289 1.157967 9.279330 32 H 3.328553 4.934361 5.913746 10.940664 2.140959 33 H 3.029923 2.720546 4.205140 9.479808 2.159224 34 H 3.991350 3.302339 3.914611 11.058613 2.200556 35 H 2.749359 5.335499 7.093319 9.268029 2.809225 36 H 4.031437 5.490576 6.787815 11.022002 2.768254 37 H 3.215785 6.408757 7.849091 10.085438 3.494241 38 H 3.796413 2.055595 4.153767 9.735465 1.936663 39 H 5.212441 3.579646 4.910929 11.445212 2.724058 40 H 7.582250 5.775337 5.182131 15.049423 4.715371 41 H 7.523889 5.205750 5.608582 13.909858 4.717778 42 H 6.396938 3.226252 2.154750 13.064605 3.916333 43 H 3.358377 7.322045 8.671750 7.725763 5.769962 44 H 7.264285 2.101882 2.150719 12.353690 4.910882 45 H 4.092151 8.462384 10.132205 5.636001 7.099759 46 H 2.468013 5.925755 8.084797 5.652461 4.800884 47 H 5.842482 9.918434 11.772823 3.488052 8.900800 48 H 4.860695 7.885722 10.086162 3.488010 7.219977 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061485 0.000000 15 C 1.507429 2.887600 3.860968 2.489523 0.000000 16 C 3.167945 3.064736 1.393537 3.845125 4.493057 17 C 3.547192 3.661643 1.395470 3.582548 4.888082 18 C 3.670709 4.420329 5.879359 4.269419 2.216284 19 C 4.441562 4.372762 2.449539 4.858496 5.828231 20 C 4.721715 4.817101 2.436700 4.643147 6.143971 21 C 4.797858 2.528163 3.431163 6.003472 5.391950 22 C 3.914168 4.502756 6.160768 4.777119 2.434823 23 C 5.056453 5.074945 2.789130 5.164611 6.511820 24 C 4.939293 5.566504 7.018207 5.311187 3.584966 25 C 5.598213 3.473441 4.010622 6.515597 6.179350 26 C 6.158883 6.712968 8.315894 6.568122 4.720249 27 C 5.223234 5.816064 7.022137 5.362532 4.126426 28 C 7.353563 7.851444 9.420754 7.641867 5.971155 29 C 6.586503 7.097342 8.296136 6.629286 5.512092 30 C 7.536132 8.018078 9.411337 7.667394 6.300801 31 C 8.920029 9.355744 10.719827 8.979331 7.721008 32 H 1.095088 2.808351 2.641732 2.159566 2.117331 33 H 2.859158 1.092765 3.455017 4.187524 2.640857 34 H 2.721354 1.089914 2.897963 4.203896 3.029681 35 H 2.159931 4.169749 3.512958 1.090458 2.735955 36 H 2.170102 4.239929 2.692716 1.092365 3.443323 37 H 2.162385 4.697360 4.010987 1.092027 2.722880 38 H 3.227089 2.448621 2.687788 3.764322 3.749634 39 H 3.732503 3.917612 2.133169 3.573572 4.907361 40 H 5.160206 5.044359 3.426037 5.651284 6.478716 41 H 5.602441 5.736752 3.423540 5.338555 6.998336 42 H 4.941589 2.861129 3.751527 6.230582 5.525944 43 H 4.949067 5.360533 7.157290 5.826011 3.494442 44 H 6.457826 4.456509 4.797961 7.242709 7.037477 45 H 6.334211 6.884787 8.582913 6.862420 4.839417 46 H 4.577734 5.205557 6.170078 4.620217 3.725588 47 H 8.291221 8.760394 10.408997 8.610890 6.866588 48 H 7.057971 7.533682 8.547092 6.969734 6.149809 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632394 6.767392 0.000000 19 C 1.383852 2.789462 7.989864 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400292 4.187329 6.864872 4.128064 4.807208 22 C 6.649519 7.246368 1.368321 8.004908 8.520174 23 C 2.362461 2.386186 8.616309 1.386713 1.385412 24 C 7.908626 7.745533 1.475053 9.256217 9.116747 25 C 4.532543 4.156468 7.381302 5.129671 4.788957 26 C 9.123762 9.106424 2.508174 10.485434 10.473452 27 C 8.096030 7.515080 2.483990 9.392795 8.887789 28 C 10.319327 10.100456 3.778963 11.672539 11.479007 29 C 9.419323 8.686438 3.763418 10.697810 10.046578 30 C 10.451211 9.912556 4.266726 11.768532 11.285613 31 C 11.805143 11.138227 5.704768 13.107081 12.500013 32 H 2.765453 3.843349 4.315226 3.984445 4.807863 33 H 4.122917 4.471170 3.654330 5.449175 5.722866 34 H 2.942331 4.211023 4.673929 4.230574 5.211022 35 H 4.556158 3.776735 4.068855 5.573188 4.937087 36 H 3.387591 2.955999 5.334731 4.162749 3.802214 37 H 4.577958 4.587842 4.291157 5.535413 5.539262 38 H 3.963751 2.855141 4.915693 5.014317 4.169085 39 H 3.354685 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167444 8.869983 3.400266 1.083194 42 H 3.333128 4.694784 7.089099 3.995721 5.206099 43 H 7.564737 8.281332 2.213396 8.911508 9.543471 44 H 5.406874 4.676024 8.122768 5.876329 5.191875 45 H 9.247619 9.498334 2.735498 10.612425 10.840044 46 H 7.326559 6.549351 2.672384 8.578566 7.911232 47 H 11.255786 11.134144 4.655524 12.617850 12.511320 48 H 9.758314 8.770112 4.633547 10.981268 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757450 8.824175 0.000000 24 C 7.927883 2.536963 9.767619 0.000000 25 C 2.091006 7.699706 5.218987 8.157922 0.000000 26 C 9.012386 3.023583 11.071416 1.401236 9.323978 27 C 8.091284 3.766457 9.712856 1.400757 7.972824 28 C 10.087421 4.405309 12.173990 2.421842 10.196606 29 C 9.271176 4.947944 10.947646 2.421762 8.973034 30 C 10.203568 5.203661 12.117468 2.791817 10.036449 31 C 11.465304 6.617543 13.394558 4.229876 11.154576 32 H 4.770398 4.231079 4.835993 5.697104 5.925031 33 H 3.246451 3.814691 6.102483 4.684903 3.888325 34 H 2.643253 4.438604 5.189351 5.964100 4.134463 35 H 6.320725 4.867874 5.699440 4.860008 6.509973 36 H 5.985858 5.798783 4.305957 6.373702 6.460866 37 H 6.875744 4.679297 5.931979 5.331540 7.535600 38 H 3.771423 5.620945 5.059966 5.619240 3.252224 39 H 4.683161 7.216725 3.372613 7.354130 4.242488 40 H 4.579202 8.521092 2.162894 9.984520 5.827213 41 H 5.644821 9.388120 2.141289 9.781828 5.304588 42 H 1.081180 6.856181 4.882362 8.266408 3.151920 43 H 7.552456 1.079888 9.794430 2.941801 8.485321 44 H 3.135258 8.549842 5.752530 8.770828 1.080467 45 H 9.158625 2.728240 11.316553 2.161788 9.692247 46 H 7.444950 4.029832 8.801539 2.146367 7.210103 47 H 10.962649 5.069666 13.168894 3.406335 11.134086 48 H 9.599397 5.890123 11.099447 3.406529 9.075829 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399113 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805968 6.151120 8.075777 7.530096 8.391202 33 H 5.786740 4.960654 6.884761 6.204542 7.063412 34 H 6.995834 6.429925 8.227383 7.750848 8.559087 35 H 6.180070 4.658350 7.120020 5.841434 6.973972 36 H 7.649613 6.346222 8.706504 7.581293 8.675806 37 H 6.462026 5.534735 7.555382 6.775293 7.690939 38 H 6.958651 5.260772 7.820207 6.349964 7.554616 39 H 8.744976 6.944583 9.631077 8.024005 9.310156 40 H 11.155502 10.227873 12.390990 11.559716 12.575293 41 H 11.163005 9.422679 12.094969 10.502526 11.794161 42 H 9.281110 8.591482 10.435929 9.826193 10.682598 43 H 2.917290 4.303889 4.247987 5.302268 5.277664 44 H 9.943522 8.441700 10.715250 9.332788 10.435071 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874783 2.150659 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388707 3.331486 0.000000 34 H 9.937572 2.564116 1.782712 0.000000 35 H 8.222565 3.061683 4.264269 4.697651 0.000000 36 H 9.960137 2.503628 4.746090 4.523806 1.777639 37 H 9.003548 2.488679 4.907940 4.832002 1.774800 38 H 8.734652 4.038609 2.564733 3.506023 3.447964 39 H 10.467113 4.296939 4.513390 4.671073 3.444020 40 H 13.940332 4.520140 6.127556 4.696904 6.459974 41 H 12.944521 5.781681 6.577704 6.218660 5.487893 42 H 11.991123 4.678813 3.637611 2.535336 6.706594 43 H 6.619893 5.167466 4.629966 5.200459 5.930456 44 H 11.464949 6.865115 4.777785 5.186223 7.124158 45 H 4.587564 6.826780 5.993687 7.001289 6.635620 46 H 4.601497 5.589864 4.455238 5.929021 3.817766 47 H 2.673790 8.951752 7.780695 9.068317 8.134817 48 H 2.673133 8.066159 6.689138 8.290278 6.069997 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960507 4.799587 0.000000 39 H 3.088040 4.628120 2.393980 0.000000 40 H 4.983742 6.205696 5.989703 4.955669 0.000000 41 H 4.457544 6.227707 4.728976 2.502537 4.297242 42 H 6.207375 6.992197 4.582401 5.347813 4.209604 43 H 6.843341 5.656717 6.599126 8.271681 9.361418 44 H 7.147121 8.296641 3.769573 4.604007 6.602426 45 H 7.949936 6.661619 7.480049 9.249019 11.194650 46 H 5.529160 4.944762 4.338126 5.922136 9.465294 47 H 9.687158 8.461069 8.855035 10.690908 13.299192 48 H 7.836260 7.198966 6.441412 8.002399 11.899762 41 42 43 44 45 41 H 0.000000 42 H 6.129752 0.000000 43 H 10.430333 7.506888 0.000000 44 H 5.508118 4.168238 9.338753 0.000000 45 H 11.601070 9.305445 2.268936 10.391090 0.000000 46 H 8.400474 8.012566 4.772793 7.647483 4.294946 47 H 13.148248 11.264369 4.704709 11.663165 2.461868 48 H 10.447024 10.245113 6.322042 9.320912 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893957 0.0617846 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9863821551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3354 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 113. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3357 2938. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000666 -0.000003142 -0.000002087 2 9 0.000000387 -0.000002421 -0.000000360 3 9 -0.000000194 0.000001281 0.000000257 4 8 -0.000000217 0.000001393 0.000000608 5 7 0.000000325 -0.000001252 0.000003223 6 7 0.000000518 -0.000000096 -0.000001616 7 7 -0.000000162 0.000000110 0.000003827 8 7 -0.000000062 -0.000001287 0.000004848 9 7 -0.000000393 0.000002758 -0.000000607 10 6 -0.000000125 -0.000000034 0.000000239 11 6 0.000000038 -0.000000351 -0.000001697 12 6 0.000000007 -0.000001367 0.000001388 13 6 -0.000000105 0.000000380 -0.000000008 14 6 0.000000026 0.000000933 -0.000002842 15 6 0.000000061 -0.000001228 -0.000001242 16 6 -0.000000079 -0.000000892 -0.000000043 17 6 -0.000000172 0.000001910 0.000000622 18 6 0.000000033 -0.000001152 -0.000001423 19 6 0.000000366 -0.000000605 0.000000111 20 6 -0.000000522 0.000002232 0.000000497 21 6 -0.000000017 -0.000001999 0.000003485 22 6 0.000000631 -0.000002829 -0.000001800 23 6 -0.000000200 0.000000981 0.000000079 24 6 0.000000011 -0.000000306 -0.000001385 25 6 -0.000000710 0.000000332 0.000005401 26 6 0.000000508 -0.000001078 -0.000001627 27 6 -0.000000127 0.000001324 -0.000000997 28 6 0.000000139 -0.000000304 -0.000001571 29 6 -0.000000094 0.000002051 -0.000000490 30 6 -0.000000121 0.000001295 -0.000001078 31 6 -0.000000498 0.000002070 -0.000000600 32 1 0.000000388 -0.000001412 -0.000001991 33 1 0.000000177 -0.000001464 0.000001540 34 1 0.000000384 -0.000002558 0.000000927 35 1 -0.000000135 0.000002037 -0.000002411 36 1 -0.000000024 0.000001500 -0.000002774 37 1 0.000000145 0.000000668 -0.000004035 38 1 -0.000000395 0.000001562 0.000001821 39 1 -0.000000464 0.000002927 0.000000664 40 1 0.000000232 -0.000001607 -0.000000291 41 1 -0.000000596 0.000003491 0.000000661 42 1 0.000000313 -0.000003101 0.000003273 43 1 0.000000644 -0.000003732 -0.000001941 44 1 -0.000000492 0.000001003 0.000006051 45 1 0.000000492 -0.000002352 -0.000002081 46 1 -0.000000272 0.000001928 -0.000000563 47 1 0.000000225 -0.000000949 -0.000001751 48 1 -0.000000540 0.000003353 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006051 RMS 0.000001657 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 0.000000071 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= 3.50D-11 DEPred=-3.38D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.78829018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44997 0.55003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29748 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 -0.00000 -0.00000 2.55440 R4 2.53240 -0.00000 -0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 -0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 -0.00000 0.00000 2.18824 R16 2.93976 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 -0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 0.00000 -0.00000 0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 0.00000 2.04594 R36 2.61805 -0.00000 -0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 -0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 0.00000 1.87613 A3 2.09763 0.00000 -0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 -0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 0.00000 -0.00000 1.87163 A10 1.90138 0.00000 -0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 -0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 0.00000 0.00000 -0.00000 0.00000 1.91068 A14 1.92859 -0.00000 -0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 0.00000 1.85778 A18 1.92073 -0.00000 -0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 -0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 -0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 -0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 -0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 -0.00000 0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 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1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 -0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 -0.00000 0.00000 1.92132 A58 2.10997 -0.00000 -0.00000 0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 -0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 -0.00000 0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 -0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 -0.00000 0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 0.00000 2.10543 A73 2.07652 0.00000 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D7 1.30441 -0.00000 0.00000 -0.00000 0.00000 1.30441 D8 3.02889 -0.00000 -0.00000 -0.00000 -0.00001 3.02888 D9 0.01426 0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02037 -0.00000 -0.00000 0.00000 -0.00000 -1.02037 D11 1.05647 -0.00000 -0.00001 0.00000 -0.00000 1.05647 D12 3.12623 -0.00000 -0.00001 0.00000 -0.00000 3.12623 D13 1.96555 -0.00000 -0.00001 -0.00000 -0.00001 1.96554 D14 -2.24079 -0.00000 -0.00001 -0.00000 -0.00001 -2.24081 D15 -0.17103 -0.00000 -0.00001 -0.00000 -0.00001 -0.17105 D16 -0.02011 0.00000 -0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01894 0.00000 0.00001 0.00000 0.00001 -3.01893 D19 0.12947 0.00000 0.00001 0.00000 0.00001 0.12948 D20 -0.00435 -0.00000 -0.00000 0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 -0.00000 0.00000 -0.00000 3.13943 D22 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 0.00000 -3.13476 D24 -0.00421 -0.00000 -0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 -0.00000 -0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 -0.00000 -0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 0.00000 0.00000 0.00000 0.00000 -0.92497 D31 1.22747 0.00000 -0.00000 0.00000 0.00000 1.22747 D32 -3.00604 -0.00000 -0.00000 0.00000 0.00000 -3.00604 D33 -2.99102 0.00000 0.00000 0.00000 0.00000 -2.99102 D34 -0.83858 0.00000 0.00000 0.00000 0.00000 -0.83858 D35 1.21109 -0.00000 0.00000 0.00000 0.00000 1.21109 D36 1.16896 0.00000 0.00000 0.00000 0.00000 1.16896 D37 -2.96178 0.00000 -0.00000 0.00000 0.00000 -2.96178 D38 -0.91211 -0.00000 -0.00000 0.00000 0.00000 -0.91211 D39 1.29118 0.00000 -0.00000 0.00000 0.00000 1.29118 D40 -0.78926 -0.00000 -0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 -0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 -0.00000 -0.00000 0.00000 -0.00000 -2.94435 D43 1.25839 -0.00000 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3.13992 D116 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 -0.00000 0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 -0.00000 0.00000 3.14113 D123 -3.14050 0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.185037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554399 2.612624 2 9 0 -3.554105 -0.918742 1.742610 3 9 0 -6.940544 -0.985294 -1.485644 4 8 0 -0.784114 0.303304 -1.225330 5 7 0 -2.199469 2.004272 0.782233 6 7 0 1.568149 -1.038734 0.239121 7 7 0 -1.991290 2.741562 -0.328093 8 7 0 -3.824354 3.467292 0.764405 9 7 0 8.693696 0.786796 -1.728496 10 6 0 -1.506139 -0.181085 -0.119022 11 6 0 -0.868130 -1.540059 0.288639 12 6 0 -1.384160 0.833186 1.043647 13 6 0 -2.976525 -0.398002 -0.489639 14 6 0 -0.782422 -2.491878 -0.907137 15 6 0 0.497503 -1.352347 0.898683 16 6 0 -3.934370 -0.761366 0.455054 17 6 0 -3.421656 -0.240919 -1.802848 18 6 0 2.667400 -0.934168 1.067761 19 6 0 -5.270291 -0.964687 0.156694 20 6 0 -4.753941 -0.436114 -2.156026 21 6 0 -3.301367 2.439532 1.411857 22 6 0 2.413736 -1.176024 2.390434 23 6 0 -5.653379 -0.794687 -1.165167 24 6 0 3.971998 -0.574262 0.481013 25 6 0 -2.989398 3.607823 -0.294037 26 6 0 5.156449 -0.667345 1.223895 27 6 0 4.031433 -0.129749 -0.846012 28 6 0 6.373277 -0.316145 0.661450 29 6 0 5.243943 0.222449 -1.419602 30 6 0 6.418300 0.131041 -0.664587 31 6 0 7.678716 0.494289 -1.254005 32 1 0 -1.521194 -1.971799 1.054358 33 1 0 -0.339204 1.142138 1.125802 34 1 0 -1.713617 0.407256 1.991251 35 1 0 -0.121855 -2.073025 -1.666948 36 1 0 -1.771674 -2.650002 -1.342611 37 1 0 -0.383972 -3.456954 -0.587154 38 1 0 -1.023638 1.239218 -1.344010 39 1 0 -2.696364 0.033112 -2.559919 40 1 0 -5.980224 -1.242337 0.925500 41 1 0 -5.096634 -0.315169 -3.176440 42 1 0 -3.668940 1.986831 2.322298 43 1 0 3.092687 -1.145354 3.229625 44 1 0 -3.111389 4.364557 -1.055536 45 1 0 5.134155 -1.028202 2.246419 46 1 0 3.113980 -0.062361 -1.418633 47 1 0 7.288017 -0.391328 1.238422 48 1 0 5.287282 0.568694 -2.446122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533272 4.239683 6.295226 0.000000 5 N 4.974410 3.361752 6.046368 2.987780 0.000000 6 N 2.561299 5.339697 8.681908 3.078771 4.873377 7 N 5.886128 4.486427 6.302737 2.864857 1.348984 8 N 7.043149 4.501913 5.882081 4.817980 2.186549 9 N 9.345890 12.843912 15.736224 9.503464 11.244868 10 C 3.802854 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350594 2.386870 3.818164 12 C 3.569212 2.875145 6.370053 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827083 14 C 3.953729 4.144652 6.366076 2.813235 5.007729 15 C 1.744948 4.161219 7.819481 2.982475 4.307448 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218364 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258017 9.941583 4.324645 5.692308 19 C 6.533478 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818020 3.383973 5.776551 4.225492 1.341662 22 C 1.715563 6.008410 10.127335 5.048605 5.829430 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638882 11.095957 5.128580 6.695265 25 C 7.008530 4.995659 6.174803 4.080493 2.086557 26 C 4.699586 8.729605 12.400803 6.498550 7.838503 27 C 4.972450 8.053810 11.023854 4.849837 6.784495 28 C 6.074762 10.004246 13.502429 7.427779 8.882054 29 C 6.290034 9.418469 12.244375 6.031729 7.964129 30 C 6.756561 10.312395 13.430526 7.226263 8.936902 31 C 8.190392 11.711218 14.695768 8.465034 10.198277 32 H 2.790081 2.390679 6.065819 3.303992 4.042679 33 H 3.267988 3.868238 7.411026 2.535628 2.078918 34 H 3.213943 2.281992 6.430300 3.349802 2.061125 35 H 4.399204 4.973710 6.907282 2.506104 5.190310 36 H 4.819700 3.961428 5.432212 3.116256 5.134222 37 H 3.893082 4.681887 7.064348 3.834961 5.915762 38 H 5.159810 4.537320 6.322838 0.973340 2.547311 39 H 6.417860 4.489265 4.494917 2.347515 3.911822 40 H 6.950554 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674322 2.965060 5.834153 4.872591 2.128720 43 H 2.451874 6.814867 11.087159 6.080693 6.626974 44 H 7.964937 5.994904 6.593051 4.683888 3.127289 45 H 4.425598 8.703543 12.638373 6.989411 8.069806 46 H 4.903150 7.429011 10.097017 3.919977 6.111262 47 H 6.776311 10.866645 14.499147 8.468288 9.795887 48 H 7.116030 9.895861 12.363540 6.198599 8.278563 6 7 8 9 10 6 N 0.000000 7 N 5.223215 0.000000 8 N 7.046935 2.253966 0.000000 9 N 7.614296 10.952222 13.042285 0.000000 10 C 3.211710 2.970008 4.411941 10.371299 0.000000 11 C 2.487817 4.469242 5.834310 10.045477 1.555651 12 C 3.587127 2.427380 3.601532 10.452279 1.547717 13 C 4.647116 3.294488 4.151138 11.795447 1.531810 14 C 2.991775 5.402364 6.896311 10.060872 2.546498 15 C 1.296017 4.945620 6.474983 8.868799 2.534198 16 C 5.513735 4.081591 4.241386 12.908631 2.561756 17 C 5.450166 3.621608 4.528111 12.159091 2.551089 18 C 1.380554 6.096129 7.849060 6.862727 4.403864 19 C 6.839338 4.972238 4.701328 14.199105 3.854723 20 C 6.787393 4.590338 4.962825 13.509894 3.842218 21 C 6.098019 2.198852 1.322498 12.508993 3.526198 22 C 2.315602 6.491696 7.944692 7.762484 4.759485 23 C 7.360846 5.159133 5.023251 14.444964 4.320940 24 C 2.460231 6.870963 8.786215 5.387842 5.524909 25 C 6.530390 1.322039 1.355434 12.104155 4.072654 26 C 3.739466 8.069664 9.897534 4.831486 6.813953 27 C 2.841045 6.692224 8.788945 4.832756 5.585325 28 C 4.877473 8.960733 10.877347 3.508941 7.919127 29 C 4.225330 7.738599 9.875876 3.509230 6.886070 30 C 5.070407 8.811880 10.866672 2.596025 7.949327 31 C 6.474459 9.970786 12.051281 1.157967 9.279326 32 H 3.328553 4.934363 5.913741 10.940663 2.140959 33 H 3.029918 2.720544 4.205143 9.479798 2.159224 34 H 3.991345 3.302339 3.914612 11.058605 2.200556 35 H 2.749358 5.335501 7.093314 9.268026 2.809226 36 H 4.031436 5.490578 6.787806 11.021999 2.768253 37 H 3.215788 6.408758 7.849085 10.085442 3.494241 38 H 3.796411 2.055596 4.153762 9.735456 1.936663 39 H 5.212442 3.579647 4.910915 11.445208 2.724058 40 H 7.582250 5.775340 5.182117 15.049420 4.715371 41 H 7.523891 5.205752 5.608563 13.909855 4.717778 42 H 6.396935 3.226252 2.154750 13.064600 3.916326 43 H 3.358377 7.322042 8.671752 7.725767 5.769962 44 H 7.264280 2.101882 2.150719 12.353675 4.910881 45 H 4.092157 8.462340 10.132163 5.636001 7.099748 46 H 2.468005 5.925795 8.084838 5.652461 4.800895 47 H 5.842485 9.918392 11.772784 3.488052 8.900789 48 H 4.860690 7.885747 10.086193 3.488010 7.219982 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901756 3.061487 0.000000 15 C 1.507429 2.887599 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493057 17 C 3.547193 3.661643 1.395470 3.582551 4.888083 18 C 3.670709 4.420324 5.879358 4.269420 2.216284 19 C 4.441563 4.372762 2.449539 4.858499 5.828231 20 C 4.721717 4.817100 2.436700 4.643151 6.143972 21 C 4.797853 2.528162 3.431153 6.003467 5.391948 22 C 3.914168 4.502753 6.160767 4.777119 2.434823 23 C 5.056455 5.074944 2.789130 5.164615 6.511820 24 C 4.939293 5.566498 7.018205 5.311188 3.584966 25 C 5.598211 3.473441 4.010618 6.515595 6.179348 26 C 6.158887 6.712947 8.315889 6.568136 4.720251 27 C 5.223230 5.816074 7.022139 5.362517 4.126424 28 C 7.353566 7.851425 9.420748 7.641878 5.971157 29 C 6.586499 7.097349 8.296137 6.629274 5.512090 30 C 7.536131 8.018071 9.411334 7.667394 6.300801 31 C 8.920028 9.355736 10.719823 8.979330 7.721008 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859158 1.092765 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897964 4.203897 3.029680 35 H 2.159930 4.169749 3.512961 1.090458 2.735954 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687788 3.764322 3.749634 39 H 3.732504 3.917612 2.133169 3.573574 4.907363 40 H 5.160207 5.044359 3.426037 5.651288 6.478717 41 H 5.602443 5.736751 3.423540 5.338559 6.998337 42 H 4.941584 2.861129 3.751514 6.230575 5.525942 43 H 4.949067 5.360530 7.157289 5.826010 3.494441 44 H 6.457825 4.456508 4.797958 7.242707 7.037476 45 H 6.334219 6.884756 8.582907 6.862445 4.839422 46 H 4.577726 5.205583 6.170084 4.620187 3.725584 47 H 8.291225 8.760367 10.408989 8.610907 6.866591 48 H 7.057964 7.533697 8.547095 6.969712 6.149806 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767392 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400281 4.187316 6.864869 4.128050 4.807192 22 C 6.649517 7.246367 1.368321 8.004907 8.520174 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908624 7.745532 1.475053 9.256215 9.116747 25 C 4.532540 4.156461 7.381296 5.129666 4.788949 26 C 9.123757 9.106421 2.508174 10.485430 10.473450 27 C 8.096032 7.515081 2.483990 9.392796 8.887789 28 C 10.319321 10.100452 3.778964 11.672534 11.479004 29 C 9.419324 8.686438 3.763419 10.697810 10.046577 30 C 10.451208 9.912554 4.266726 11.768529 11.285611 31 C 11.805140 11.138224 5.704768 13.107078 12.500010 32 H 2.765453 3.843349 4.315226 3.984446 4.807863 33 H 4.122917 4.471169 3.654323 5.449174 5.722865 34 H 2.942333 4.211024 4.673923 4.230575 5.211022 35 H 4.556162 3.776741 4.068853 5.573193 4.937094 36 H 3.387595 2.956001 5.334731 4.162754 3.802218 37 H 4.577960 4.587845 4.291161 5.535415 5.539265 38 H 3.963751 2.855141 4.915690 5.014317 4.169084 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400266 1.083194 42 H 3.333112 4.694769 7.089097 3.995701 5.206081 43 H 7.564735 8.281332 2.213397 8.911507 9.543471 44 H 5.406872 4.676018 8.122762 5.876326 5.191868 45 H 9.247612 9.498331 2.735500 10.612421 10.840043 46 H 7.326565 6.549355 2.672384 8.578570 7.911234 47 H 11.255779 11.134139 4.655524 12.617844 12.511316 48 H 9.758317 8.770113 4.633547 10.981269 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757435 8.824175 0.000000 24 C 7.927879 2.536964 9.767619 0.000000 25 C 2.091005 7.699704 5.218980 8.157914 0.000000 26 C 9.012362 3.023581 11.071414 1.401236 9.323948 27 C 8.091300 3.766460 9.712857 1.400757 7.972841 28 C 10.087398 4.405308 12.173988 2.421843 10.196576 29 C 9.271189 4.947947 10.947645 2.421762 8.973047 30 C 10.203562 5.203663 12.117466 2.791817 10.036438 31 C 11.465297 6.617545 13.394555 4.229876 11.154564 32 H 4.770394 4.231079 4.835994 5.697104 5.925030 33 H 3.246455 3.814688 6.102482 4.684895 3.888326 34 H 2.643254 4.438600 5.189352 5.964094 4.134463 35 H 6.320720 4.867872 5.699446 4.860006 6.509971 36 H 5.985851 5.798784 4.305962 6.373702 6.460861 37 H 6.875738 4.679299 5.931982 5.331545 7.535597 38 H 3.771419 5.620944 5.059966 5.619235 3.252221 39 H 4.683149 7.216725 3.372613 7.354129 4.242481 40 H 4.579189 8.521091 2.162894 9.984519 5.827208 41 H 5.644805 9.388121 2.141289 9.781828 5.304578 42 H 1.081180 6.856182 4.882341 8.266405 3.151920 43 H 7.552458 1.079888 9.794429 2.941803 8.485319 44 H 3.135258 8.549839 5.752524 8.770820 1.080467 45 H 9.158586 2.728236 11.316551 2.161788 9.692201 46 H 7.444987 4.029836 8.801542 2.146367 7.210145 47 H 10.962614 5.069664 13.168890 3.406335 11.134042 48 H 9.599424 5.890126 11.099447 3.406529 9.075859 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455492 1.438059 32 H 6.805972 6.151116 8.075781 7.530093 8.391202 33 H 5.786713 4.960667 6.884737 6.204551 7.063403 34 H 6.995814 6.429933 8.227365 7.750853 8.559079 35 H 6.180081 4.658332 7.120028 5.841419 6.973970 36 H 7.649626 6.346207 8.706513 7.581279 8.675805 37 H 6.462049 5.534718 7.555402 6.775279 7.690943 38 H 6.958635 5.260782 7.820190 6.349970 7.554609 39 H 8.744973 6.944584 9.631073 8.024004 9.310154 40 H 11.155499 10.227874 12.390986 11.559717 12.575291 41 H 11.163005 9.422679 12.094968 10.502526 11.794159 42 H 9.281089 8.591498 10.435910 9.826207 10.682595 43 H 2.917286 4.303896 4.247986 5.302274 5.277668 44 H 9.943489 8.441717 10.715217 9.332801 10.435059 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150659 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388697 3.331487 0.000000 34 H 9.937564 2.564118 1.782712 0.000000 35 H 8.222562 3.061683 4.264266 4.697651 0.000000 36 H 9.960136 2.503629 4.746089 4.523808 1.777639 37 H 9.003552 2.488679 4.907939 4.832003 1.774801 38 H 8.734644 4.038609 2.564732 3.506023 3.447964 39 H 10.467110 4.296940 4.513389 4.671073 3.444025 40 H 13.940329 4.520141 6.127557 4.696905 6.459979 41 H 12.944518 5.781682 6.577702 6.218660 5.487900 42 H 11.991118 4.678807 3.637616 2.535337 6.706588 43 H 6.619897 5.167465 4.629964 5.200454 5.930453 44 H 11.464935 6.865114 4.777785 5.186223 7.124156 45 H 4.587564 6.826789 5.993648 7.001259 6.635641 46 H 4.601497 5.589855 4.455272 5.929043 3.817730 47 H 2.673790 8.951758 7.780662 9.068291 8.134831 48 H 2.673132 8.066153 6.689158 8.290292 6.069972 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088040 4.628122 2.393979 0.000000 40 H 4.983748 6.205698 5.989703 4.955669 0.000000 41 H 4.457547 6.227711 4.728976 2.502537 4.297242 42 H 6.207366 6.992190 4.582397 5.347800 4.209585 43 H 6.843341 5.656718 6.599126 8.271681 9.361417 44 H 7.147117 8.296639 3.769570 4.604001 6.602422 45 H 7.949959 6.661659 7.480026 9.249016 11.194646 46 H 5.529131 4.944723 4.338152 5.922141 9.465298 47 H 9.687174 8.461100 8.855013 10.690903 13.299187 48 H 7.836237 7.198940 6.441426 8.002400 11.899764 41 42 43 44 45 41 H 0.000000 42 H 6.129734 0.000000 43 H 10.430333 7.506891 0.000000 44 H 5.508109 4.168238 9.338752 0.000000 45 H 11.601071 9.305410 2.268922 10.391041 0.000000 46 H 8.400475 8.012600 4.772801 7.647527 4.294946 47 H 13.148246 11.264339 4.704704 11.663118 2.461867 48 H 10.447023 10.245138 6.322050 9.320943 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617847 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869250162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3607 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 3 cycles NFock= 3 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 0.000000490 -0.000003185 -0.000001981 2 9 0.000000418 -0.000002433 -0.000000275 3 9 -0.000000142 0.000001273 0.000000260 4 8 -0.000000268 0.000001431 0.000000627 5 7 0.000000076 -0.000001033 0.000002883 6 7 0.000000191 -0.000000220 -0.000001341 7 7 -0.000000370 0.000000270 0.000003791 8 7 -0.000000197 -0.000001197 0.000005125 9 7 -0.000000283 0.000002782 -0.000000641 10 6 0.000000091 0.000000012 0.000000175 11 6 0.000000205 -0.000000432 -0.000001564 12 6 0.000000129 -0.000001436 0.000001425 13 6 0.000000035 0.000000401 0.000000125 14 6 0.000000026 0.000001013 -0.000002791 15 6 0.000000241 -0.000001084 -0.000001615 16 6 0.000000018 -0.000000919 0.000000038 17 6 -0.000000423 0.000001925 0.000000333 18 6 0.000000303 -0.000001101 -0.000001738 19 6 0.000000058 -0.000000618 -0.000000096 20 6 -0.000000418 0.000002233 0.000000552 21 6 0.000000007 -0.000002094 0.000003825 22 6 0.000000599 -0.000002739 -0.000001819 23 6 -0.000000160 0.000000998 0.000000123 24 6 0.000000127 -0.000000310 -0.000001354 25 6 -0.000000131 0.000000001 0.000005057 26 6 0.000000224 -0.000001129 -0.000001756 27 6 -0.000000122 0.000001324 -0.000000756 28 6 0.000000152 -0.000000361 -0.000001567 29 6 -0.000000253 0.000002126 -0.000000533 30 6 0.000000010 0.000001327 -0.000001063 31 6 -0.000000642 0.000002009 -0.000000568 32 1 0.000000341 -0.000001422 -0.000002011 33 1 0.000000106 -0.000001437 0.000001560 34 1 0.000000344 -0.000002597 0.000000959 35 1 -0.000000163 0.000002014 -0.000002404 36 1 -0.000000065 0.000001484 -0.000002800 37 1 0.000000140 0.000000675 -0.000004050 38 1 -0.000000374 0.000001527 0.000001839 39 1 -0.000000476 0.000002909 0.000000687 40 1 0.000000274 -0.000001609 -0.000000262 41 1 -0.000000568 0.000003475 0.000000721 42 1 0.000000283 -0.000003126 0.000003270 43 1 0.000000729 -0.000003731 -0.000001831 44 1 -0.000000556 0.000001044 0.000006053 45 1 0.000000519 -0.000002421 -0.000002124 46 1 -0.000000251 0.000001997 -0.000000545 47 1 0.000000257 -0.000001028 -0.000001767 48 1 -0.000000531 0.000003413 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001657 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 0.000000057 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= -5.18D-11 DEPred=-3.19D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.89722595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53208 0.46792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 0.00000 -0.00000 2.65899 R6 1.83935 -0.00000 -0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 0.00000 2.74141 R9 2.53537 0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 0.00000 -0.00000 0.00000 2.06942 R22 2.06503 -0.00000 -0.00000 0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 0.00000 2.06427 R28 2.06363 -0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 -0.00000 -0.00000 -0.00000 -0.00000 2.78745 R34 2.62051 0.00000 -0.00000 0.00000 -0.00000 2.62051 R35 2.04594 0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 0.00000 -0.00000 2.64795 R41 2.64705 -0.00000 -0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 -0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 -0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 -0.00000 0.00000 -0.00000 1.56083 A2 1.87613 -0.00000 -0.00000 0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 -0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 0.00000 1.91068 A14 1.92859 0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 -0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 -0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 -0.00000 0.00000 0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 0.00000 1.92769 A22 1.89942 0.00000 -0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 -0.00000 0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 0.00000 1.89349 A25 1.95326 0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 0.00000 1.91883 A33 1.90331 0.00000 -0.00000 0.00000 -0.00000 1.90331 A34 1.89926 0.00000 -0.00000 0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 0.00000 -0.00000 1.89580 A36 1.98873 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.687286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554401 2.612626 2 9 0 -3.554104 -0.918738 1.742613 3 9 0 -6.940545 -0.985294 -1.485640 4 8 0 -0.784114 0.303297 -1.225333 5 7 0 -2.199465 2.004273 0.782226 6 7 0 1.568148 -1.038736 0.239123 7 7 0 -1.991284 2.741560 -0.328102 8 7 0 -3.824347 3.467297 0.764395 9 7 0 8.693692 0.786808 -1.728493 10 6 0 -1.506139 -0.181088 -0.119023 11 6 0 -0.868131 -1.540061 0.288642 12 6 0 -1.384158 0.833187 1.043643 13 6 0 -2.976525 -0.398005 -0.489638 14 6 0 -0.782424 -2.491883 -0.907131 15 6 0 0.497502 -1.352349 0.898685 16 6 0 -3.934370 -0.761364 0.455056 17 6 0 -3.421657 -0.240924 -1.802848 18 6 0 2.667399 -0.934169 1.067762 19 6 0 -5.270292 -0.964685 0.156697 20 6 0 -4.753942 -0.436119 -2.156025 21 6 0 -3.301362 2.439536 1.411849 22 6 0 2.413736 -1.176026 2.390435 23 6 0 -5.653380 -0.794688 -1.165164 24 6 0 3.971996 -0.574261 0.481014 25 6 0 -2.989391 3.607823 -0.294048 26 6 0 5.156450 -0.667366 1.223889 27 6 0 4.031428 -0.129725 -0.846003 28 6 0 6.373278 -0.316163 0.661444 29 6 0 5.243937 0.222477 -1.419593 30 6 0 6.418297 0.131047 -0.664585 31 6 0 7.678713 0.494298 -1.254002 32 1 0 -1.521195 -1.971799 1.054362 33 1 0 -0.339201 1.142136 1.125798 34 1 0 -1.713616 0.407259 1.991249 35 1 0 -0.121856 -2.073034 -1.666943 36 1 0 -1.771676 -2.650008 -1.342605 37 1 0 -0.383975 -3.456959 -0.587146 38 1 0 -1.023637 1.239211 -1.344015 39 1 0 -2.696364 0.033104 -2.559919 40 1 0 -5.980225 -1.242331 0.925505 41 1 0 -5.096635 -0.315177 -3.176439 42 1 0 -3.668936 1.986839 2.322291 43 1 0 3.092687 -1.145353 3.229626 44 1 0 -3.111380 4.364555 -1.055549 45 1 0 5.134159 -1.028243 2.246406 46 1 0 3.113973 -0.062320 -1.418618 47 1 0 7.288021 -0.391363 1.238409 48 1 0 5.287273 0.568741 -2.446106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442005 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533274 4.239684 6.295226 0.000000 5 N 4.974413 3.361753 6.046368 2.987780 0.000000 6 N 2.561299 5.339696 8.681908 3.078770 4.873374 7 N 5.886130 4.486429 6.302739 2.864857 1.348984 8 N 7.043152 4.501915 5.882084 4.817979 2.186549 9 N 9.345890 12.843908 15.736222 9.503460 11.244856 10 C 3.802856 2.864259 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569214 2.875146 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953728 4.144652 6.366077 2.813235 5.007729 15 C 1.744948 4.161219 7.819481 2.982475 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610717 2.754330 3.635557 18 C 2.535282 6.258016 9.941582 4.324644 5.692305 19 C 6.533478 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107542 2.352072 4.143966 4.595017 21 C 5.818023 3.383975 5.776552 4.225492 1.341662 22 C 1.715563 6.008410 10.127335 5.048606 5.829430 23 C 7.477915 3.588525 1.340086 4.991887 4.853457 24 C 3.981456 7.638880 11.095956 5.128578 6.695260 25 C 7.008533 4.995662 6.174806 4.080493 2.086557 26 C 4.699586 8.729606 12.400803 6.498552 7.838508 27 C 4.972449 8.053805 11.023853 4.849829 6.784475 28 C 6.074762 10.004246 13.502429 7.427780 8.882056 29 C 6.290034 9.418463 12.244374 6.031722 7.964109 30 C 6.756560 10.312392 13.430525 7.226260 8.936893 31 C 8.190391 11.711215 14.695766 8.465030 10.198266 32 H 2.790080 2.390679 6.065819 3.303992 4.042680 33 H 3.267990 3.868237 7.411026 2.535629 2.078918 34 H 3.213946 2.281992 6.430299 3.349803 2.061125 35 H 4.399203 4.973711 6.907283 2.506103 5.190310 36 H 4.819699 3.961429 5.432213 3.116255 5.134223 37 H 3.893080 4.681887 7.064350 3.834960 5.915762 38 H 5.159812 4.537321 6.322838 0.973340 2.547311 39 H 6.417861 4.489265 4.494917 2.347515 3.911822 40 H 6.950554 2.580395 2.608046 5.832207 4.985491 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674325 2.965061 5.834153 4.872591 2.128720 43 H 2.451874 6.814866 11.087160 6.080694 6.626974 44 H 7.964940 5.994906 6.593055 4.683888 3.127289 45 H 4.425599 8.703546 12.638374 6.989415 8.069821 46 H 4.903149 7.429003 10.097014 3.919964 6.111231 47 H 6.776312 10.866647 14.499147 8.468290 9.795895 48 H 7.116029 9.895854 12.363538 6.198588 8.278534 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046932 2.253966 0.000000 9 N 7.614295 10.952208 13.042270 0.000000 10 C 3.211708 2.970009 4.411942 10.371295 0.000000 11 C 2.487817 4.469242 5.834311 10.045477 1.555651 12 C 3.587125 2.427380 3.601533 10.452270 1.547717 13 C 4.647115 3.294489 4.151139 11.795444 1.531810 14 C 2.991776 5.402365 6.896312 10.060876 2.546498 15 C 1.296017 4.945619 6.474983 8.868799 2.534198 16 C 5.513734 4.081592 4.241388 12.908628 2.561756 17 C 5.450165 3.621609 4.528112 12.159089 2.551089 18 C 1.380554 6.096126 7.849057 6.862726 4.403863 19 C 6.839338 4.972240 4.701331 14.199102 3.854723 20 C 6.787393 4.590340 4.962827 13.509892 3.842218 21 C 6.098016 2.198852 1.322498 12.508980 3.526198 22 C 2.315602 6.491696 7.944692 7.762482 4.759485 23 C 7.360845 5.159134 5.023254 14.444962 4.320940 24 C 2.460231 6.870957 8.786209 5.387842 5.524907 25 C 6.530386 1.322039 1.355434 12.104139 4.072655 26 C 3.739464 8.069669 9.897540 4.831486 6.813954 27 C 2.841047 6.692201 8.788922 4.832755 5.585319 28 C 4.877472 8.960735 10.877349 3.508941 7.919127 29 C 4.225331 7.738576 9.875851 3.509230 6.886064 30 C 5.070406 8.811870 10.866660 2.596025 7.949324 31 C 6.474458 9.970773 12.051267 1.157967 9.279322 32 H 3.328553 4.934363 5.913743 10.940664 2.140959 33 H 3.029914 2.720544 4.205143 9.479789 2.159224 34 H 3.991344 3.302339 3.914612 11.058598 2.200556 35 H 2.749359 5.335501 7.093314 9.268030 2.809226 36 H 4.031437 5.490578 6.787807 11.022003 2.768254 37 H 3.215790 6.408758 7.849085 10.085448 3.494241 38 H 3.796409 2.055595 4.153762 9.735449 1.936663 39 H 5.212441 3.579648 4.910916 11.445205 2.724057 40 H 7.582250 5.775341 5.182120 15.049417 4.715371 41 H 7.523891 5.205753 5.608564 13.909854 4.717778 42 H 6.396932 3.226252 2.154750 13.064589 3.916327 43 H 3.358377 7.322041 8.671751 7.725765 5.769962 44 H 7.264277 2.101882 2.150719 12.353657 4.910881 45 H 4.092154 8.462355 10.132180 5.636001 7.099752 46 H 2.468008 5.925759 8.084802 5.652460 4.800884 47 H 5.842483 9.918400 11.772793 3.488052 8.900791 48 H 4.860692 7.885714 10.086157 3.488010 7.219973 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061488 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845128 4.493056 17 C 3.547193 3.661643 1.395470 3.582551 4.888083 18 C 3.670709 4.420322 5.879357 4.269421 2.216284 19 C 4.441563 4.372762 2.449539 4.858500 5.828231 20 C 4.721717 4.817100 2.436700 4.643152 6.143972 21 C 4.797854 2.528162 3.431153 6.003467 5.391948 22 C 3.914168 4.502753 6.160767 4.777119 2.434823 23 C 5.056455 5.074944 2.789130 5.164616 6.511820 24 C 4.939293 5.566494 7.018203 5.311190 3.584966 25 C 5.598212 3.473441 4.010620 6.515596 6.179348 26 C 6.158885 6.712951 8.315889 6.568130 4.720250 27 C 5.223231 5.816059 7.022134 5.362527 4.126425 28 C 7.353564 7.851426 9.420748 7.641875 5.971156 29 C 6.586500 7.097334 8.296132 6.629284 5.512090 30 C 7.536131 8.018064 9.411332 7.667397 6.300801 31 C 8.920028 9.355728 10.719820 8.979333 7.721007 32 H 1.095088 2.808352 2.641733 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721354 1.089914 2.897963 4.203897 3.029680 35 H 2.159931 4.169749 3.512962 1.090458 2.735954 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687788 3.764322 3.749634 39 H 3.732504 3.917612 2.133169 3.573575 4.907363 40 H 5.160207 5.044359 3.426037 5.651289 6.478716 41 H 5.602443 5.736751 3.423540 5.338560 6.998338 42 H 4.941584 2.861129 3.751514 6.230575 5.525942 43 H 4.949067 5.360531 7.157290 5.826010 3.494441 44 H 6.457825 4.456508 4.797960 7.242707 7.037475 45 H 6.334215 6.884767 8.582909 6.862433 4.839420 46 H 4.577729 5.205559 6.170077 4.620206 3.725586 47 H 8.291223 8.760374 10.408990 8.610900 6.866589 48 H 7.057967 7.533677 8.547089 6.969727 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767392 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400282 4.187316 6.864867 4.128052 4.807193 22 C 6.649517 7.246368 1.368321 8.004907 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908622 7.745531 1.475053 9.256214 9.116746 25 C 4.532542 4.156463 7.381293 5.129669 4.788952 26 C 9.123758 9.106421 2.508174 10.485430 10.473451 27 C 8.096027 7.515078 2.483990 9.392793 8.887787 28 C 10.319322 10.100452 3.778964 11.672534 11.479004 29 C 9.419319 8.686435 3.763418 10.697806 10.046575 30 C 10.451206 9.912552 4.266726 11.768527 11.285610 31 C 11.805137 11.138222 5.704768 13.107075 12.500009 32 H 2.765453 3.843349 4.315226 3.984446 4.807863 33 H 4.122917 4.471169 3.654320 5.449174 5.722865 34 H 2.942332 4.211023 4.673922 4.230573 5.211021 35 H 4.556163 3.776742 4.068854 5.573194 4.937095 36 H 3.387596 2.956002 5.334731 4.162756 3.802219 37 H 4.577960 4.587845 4.291162 5.535416 5.539266 38 H 3.963752 2.855141 4.915689 5.014317 4.169085 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400266 1.083194 42 H 3.333113 4.694768 7.089095 3.995701 5.206081 43 H 7.564735 8.281333 2.213397 8.911507 9.543471 44 H 5.406875 4.676021 8.122759 5.876329 5.191871 45 H 9.247614 9.498332 2.735499 10.612423 10.840044 46 H 7.326558 6.549350 2.672384 8.578565 7.911231 47 H 11.255780 11.134140 4.655524 12.617845 12.511317 48 H 9.758311 8.770109 4.633547 10.981264 10.095538 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757436 8.824175 0.000000 24 C 7.927873 2.536964 9.767618 0.000000 25 C 2.091005 7.699704 5.218983 8.157908 0.000000 26 C 9.012367 3.023582 11.071414 1.401236 9.323953 27 C 8.091280 3.766458 9.712854 1.400757 7.972817 28 C 10.087400 4.405309 12.173987 2.421843 10.196577 29 C 9.271168 4.947945 10.947643 2.421762 8.973021 30 C 10.203552 5.203662 12.117464 2.791817 10.036426 31 C 11.465285 6.617544 13.394553 4.229875 11.154550 32 H 4.770395 4.231079 4.835994 5.697104 5.925030 33 H 3.246455 3.814688 6.102482 4.684890 3.888326 34 H 2.643254 4.438601 5.189350 5.964091 4.134463 35 H 6.320721 4.867871 5.699447 4.860007 6.509971 36 H 5.985852 5.798783 4.305963 6.373703 6.460863 37 H 6.875739 4.679298 5.931983 5.331547 7.535598 38 H 3.771419 5.620945 5.059966 5.619232 3.252221 39 H 4.683149 7.216726 3.372613 7.354128 4.242482 40 H 4.579190 8.521091 2.162894 9.984518 5.827211 41 H 5.644806 9.388121 2.141289 9.781828 5.304581 42 H 1.081180 6.856183 4.882341 8.266400 3.151920 43 H 7.552458 1.079888 9.794429 2.941802 8.485319 44 H 3.135258 8.549839 5.752528 8.770812 1.080467 45 H 9.158603 2.728239 11.316552 2.161788 9.692217 46 H 7.444955 4.029834 8.801538 2.146367 7.210108 47 H 10.962623 5.069666 13.168891 3.406335 11.134051 48 H 9.599393 5.890124 11.099443 3.406529 9.075822 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805971 6.151118 8.075780 7.530094 8.391202 33 H 5.786718 4.960649 6.884740 6.204533 7.063395 34 H 6.995818 6.429921 8.227367 7.750841 8.559074 35 H 6.180075 4.658343 7.120024 5.841429 6.973973 36 H 7.649621 6.346216 8.706510 7.581288 8.675808 37 H 6.462042 5.534734 7.555398 6.775294 7.690948 38 H 6.958638 5.260768 7.820192 6.349956 7.554603 39 H 8.744974 6.944582 9.631073 8.024001 9.310152 40 H 11.155499 10.227870 12.390986 11.559713 12.575289 41 H 11.163005 9.422678 12.094967 10.502524 11.794158 42 H 9.281095 8.591480 10.435913 9.826188 10.682586 43 H 2.917289 4.303893 4.247987 5.302271 5.277666 44 H 9.943495 8.441692 10.715219 9.332774 10.435045 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388688 3.331487 0.000000 34 H 9.937558 2.564118 1.782712 0.000000 35 H 8.222566 3.061683 4.264266 4.697651 0.000000 36 H 9.960139 2.503629 4.746089 4.523808 1.777639 37 H 9.003558 2.488679 4.907938 4.832003 1.774801 38 H 8.734637 4.038609 2.564732 3.506023 3.447964 39 H 10.467108 4.296940 4.513389 4.671072 3.444026 40 H 13.940327 4.520141 6.127556 4.696904 6.459980 41 H 12.944517 5.781682 6.577703 6.218659 5.487901 42 H 11.991108 4.678808 3.637616 2.535337 6.706588 43 H 6.619895 5.167465 4.629963 5.200455 5.930453 44 H 11.464919 6.865115 4.777785 5.186223 7.124156 45 H 4.587564 6.826786 5.993662 7.001271 6.635630 46 H 4.601497 5.589859 4.455242 5.929022 3.817751 47 H 2.673790 8.951756 7.780669 9.068298 8.134824 48 H 2.673132 8.066156 6.689133 8.290274 6.069988 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088041 4.628123 2.393979 0.000000 40 H 4.983749 6.205699 5.989703 4.955669 0.000000 41 H 4.457548 6.227712 4.728976 2.502537 4.297242 42 H 6.207367 6.992190 4.582396 5.347799 4.209585 43 H 6.843341 5.656717 6.599126 8.271682 9.361416 44 H 7.147119 8.296639 3.769570 4.604003 6.602426 45 H 7.949948 6.661642 7.480035 9.249017 11.194648 46 H 5.529148 4.944750 4.338129 5.922136 9.465293 47 H 9.687168 8.461090 8.855018 10.690903 13.299188 48 H 7.836251 7.198962 6.441407 8.002395 11.899759 41 42 43 44 45 41 H 0.000000 42 H 6.129733 0.000000 43 H 10.430334 7.506892 0.000000 44 H 5.508112 4.168238 9.338751 0.000000 45 H 11.601071 9.305426 2.268930 10.391058 0.000000 46 H 8.400473 8.012571 4.772797 7.647487 4.294946 47 H 13.148246 11.264348 4.704707 11.663127 2.461868 48 H 10.447021 10.245111 6.322046 9.320903 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9870588241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2659. 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 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 4 cycles NFock= 4 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 0.000000683 -0.000003178 -0.000001996 2 9 0.000000387 -0.000002424 -0.000000368 3 9 -0.000000233 0.000001261 0.000000228 4 8 -0.000000257 0.000001439 0.000000631 5 7 0.000000051 -0.000001162 0.000003094 6 7 0.000000164 -0.000000143 -0.000001561 7 7 -0.000000148 0.000000148 0.000003812 8 7 -0.000000068 -0.000001314 0.000005036 9 7 -0.000000431 0.000002733 -0.000000575 10 6 -0.000000085 -0.000000034 0.000000205 11 6 0.000000121 -0.000000430 -0.000001668 12 6 0.000000077 -0.000001372 0.000001394 13 6 -0.000000113 0.000000345 0.000000129 14 6 0.000000004 0.000000994 -0.000002814 15 6 0.000000267 -0.000001100 -0.000001489 16 6 0.000000127 -0.000000891 -0.000000095 17 6 -0.000000235 0.000001923 0.000000580 18 6 0.000000130 -0.000001194 -0.000001470 19 6 0.000000212 -0.000000609 0.000000023 20 6 -0.000000416 0.000002256 0.000000457 21 6 0.000000066 -0.000001984 0.000003635 22 6 0.000000543 -0.000002753 -0.000001713 23 6 -0.000000187 0.000000992 0.000000185 24 6 0.000000143 -0.000000316 -0.000001334 25 6 -0.000000525 0.000000205 0.000005228 26 6 0.000000416 -0.000001100 -0.000001627 27 6 -0.000000163 0.000001343 -0.000000971 28 6 0.000000106 -0.000000319 -0.000001493 29 6 -0.000000217 0.000002085 -0.000000589 30 6 -0.000000127 0.000001283 -0.000000998 31 6 -0.000000276 0.000002128 -0.000000737 32 1 0.000000362 -0.000001420 -0.000002012 33 1 0.000000124 -0.000001418 0.000001553 34 1 0.000000365 -0.000002577 0.000000934 35 1 -0.000000159 0.000002018 -0.000002397 36 1 -0.000000048 0.000001494 -0.000002789 37 1 0.000000144 0.000000670 -0.000004043 38 1 -0.000000358 0.000001556 0.000001817 39 1 -0.000000495 0.000002906 0.000000659 40 1 0.000000251 -0.000001613 -0.000000276 41 1 -0.000000595 0.000003482 0.000000677 42 1 0.000000300 -0.000003125 0.000003234 43 1 0.000000687 -0.000003747 -0.000001905 44 1 -0.000000515 0.000001024 0.000006037 45 1 0.000000485 -0.000002361 -0.000002115 46 1 -0.000000282 0.000001921 -0.000000562 47 1 0.000000247 -0.000000967 -0.000001742 48 1 -0.000000532 0.000003346 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006037 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000040 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -6.82D-12 DEPred=-1.69D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-3.84034376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55416 0.44584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 -0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 -0.00000 0.00000 -0.00000 1.83935 R7 2.54921 0.00000 -0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 -0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 -0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 -0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 -0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 0.00000 0.00000 2.18824 R16 2.93975 0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 -0.00000 0.00000 -0.00000 2.89470 R19 2.89269 0.00000 -0.00000 0.00000 0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 0.00000 0.00000 2.63340 R25 2.63706 -0.00000 -0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 -0.00000 0.00000 -0.00000 2.06067 R27 2.06427 -0.00000 -0.00000 0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 -0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 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0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 -0.00000 0.00000 3.13389 D120 -0.00451 0.00000 0.00000 -0.00000 0.00000 -0.00451 D121 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 -0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.730754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554403 2.612625 2 9 0 -3.554104 -0.918739 1.742612 3 9 0 -6.940545 -0.985291 -1.485640 4 8 0 -0.784114 0.303299 -1.225332 5 7 0 -2.199465 2.004273 0.782228 6 7 0 1.568148 -1.038736 0.239122 7 7 0 -1.991284 2.741560 -0.328099 8 7 0 -3.824348 3.467295 0.764397 9 7 0 8.693692 0.786807 -1.728493 10 6 0 -1.506139 -0.181088 -0.119023 11 6 0 -0.868131 -1.540061 0.288641 12 6 0 -1.384158 0.833186 1.043644 13 6 0 -2.976525 -0.398004 -0.489638 14 6 0 -0.782424 -2.491882 -0.907133 15 6 0 0.497502 -1.352350 0.898685 16 6 0 -3.934370 -0.761364 0.455056 17 6 0 -3.421657 -0.240922 -1.802848 18 6 0 2.667399 -0.934170 1.067762 19 6 0 -5.270292 -0.964684 0.156697 20 6 0 -4.753942 -0.436116 -2.156025 21 6 0 -3.301363 2.439534 1.411851 22 6 0 2.413736 -1.176028 2.390435 23 6 0 -5.653380 -0.794686 -1.165164 24 6 0 3.971997 -0.574262 0.481014 25 6 0 -2.989392 3.607822 -0.294045 26 6 0 5.156449 -0.667357 1.223891 27 6 0 4.031429 -0.129734 -0.846007 28 6 0 6.373277 -0.316155 0.661447 29 6 0 5.243939 0.222468 -1.419596 30 6 0 6.418297 0.131047 -0.664585 31 6 0 7.678713 0.494297 -1.254002 32 1 0 -1.521195 -1.971800 1.054361 33 1 0 -0.339201 1.142136 1.125799 34 1 0 -1.713615 0.407258 1.991249 35 1 0 -0.121856 -2.073032 -1.666945 36 1 0 -1.771676 -2.650006 -1.342608 37 1 0 -0.383975 -3.456958 -0.587149 38 1 0 -1.023637 1.239213 -1.344014 39 1 0 -2.696365 0.033107 -2.559919 40 1 0 -5.980225 -1.242332 0.925504 41 1 0 -5.096635 -0.315173 -3.176438 42 1 0 -3.668936 1.986836 2.322293 43 1 0 3.092687 -1.145357 3.229626 44 1 0 -3.111381 4.364555 -1.055546 45 1 0 5.134157 -1.028227 2.246411 46 1 0 3.113975 -0.062336 -1.418624 47 1 0 7.288018 -0.391348 1.238415 48 1 0 5.287276 0.568724 -2.446112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533274 4.239683 6.295226 0.000000 5 N 4.974413 3.361753 6.046368 2.987780 0.000000 6 N 2.561299 5.339696 8.681908 3.078770 4.873374 7 N 5.886130 4.486428 6.302738 2.864857 1.348984 8 N 7.043152 4.501913 5.882081 4.817979 2.186549 9 N 9.345890 12.843908 15.736222 9.503460 11.244857 10 C 3.802856 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569214 2.875146 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953728 4.144652 6.366077 2.813235 5.007729 15 C 1.744948 4.161219 7.819481 2.982475 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281110 17 C 6.218365 3.612100 3.610718 2.754330 3.635556 18 C 2.535282 6.258015 9.941582 4.324645 5.692305 19 C 6.533478 2.337207 2.342529 4.862466 4.316940 20 C 7.371677 4.107543 2.352072 4.143966 4.595017 21 C 5.818023 3.383974 5.776550 4.225492 1.341662 22 C 1.715563 6.008409 10.127335 5.048606 5.829430 23 C 7.477915 3.588525 1.340086 4.991887 4.853456 24 C 3.981456 7.638880 11.095956 5.128578 6.695260 25 C 7.008533 4.995661 6.174803 4.080493 2.086557 26 C 4.699586 8.729605 12.400803 6.498551 7.838504 27 C 4.972450 8.053806 11.023853 4.849831 6.784480 28 C 6.074762 10.004245 13.502428 7.427779 8.882053 29 C 6.290034 9.418464 12.244374 6.031724 7.964114 30 C 6.756560 10.312392 13.430525 7.226260 8.936893 31 C 8.190391 11.711214 14.695766 8.465030 10.198267 32 H 2.790080 2.390679 6.065818 3.303992 4.042679 33 H 3.267991 3.868238 7.411026 2.535629 2.078918 34 H 3.213946 2.281992 6.430300 3.349803 2.061125 35 H 4.399203 4.973711 6.907284 2.506104 5.190310 36 H 4.819699 3.961429 5.432213 3.116255 5.134223 37 H 3.893080 4.681887 7.064349 3.834961 5.915762 38 H 5.159813 4.537320 6.322838 0.973340 2.547311 39 H 6.417861 4.489265 4.494917 2.347515 3.911822 40 H 6.950554 2.580395 2.608046 5.832207 4.985490 41 H 8.324262 5.190448 2.589954 4.773590 5.426275 42 H 5.674325 2.965060 5.834151 4.872591 2.128720 43 H 2.451874 6.814866 11.087159 6.080694 6.626974 44 H 7.964940 5.994905 6.593052 4.683887 3.127289 45 H 4.425599 8.703544 12.638373 6.989413 8.069814 46 H 4.903150 7.429005 10.097015 3.919968 6.111241 47 H 6.776311 10.866645 14.499147 8.468288 9.795889 48 H 7.116029 9.895855 12.363538 6.198591 8.278542 6 7 8 9 10 6 N 0.000000 7 N 5.223212 0.000000 8 N 7.046932 2.253966 0.000000 9 N 7.614295 10.952209 13.042272 0.000000 10 C 3.211708 2.970009 4.411941 10.371295 0.000000 11 C 2.487817 4.469241 5.834310 10.045477 1.555651 12 C 3.587124 2.427380 3.601532 10.452271 1.547717 13 C 4.647115 3.294488 4.151137 11.795444 1.531810 14 C 2.991776 5.402364 6.896311 10.060875 2.546498 15 C 1.296017 4.945620 6.474982 8.868799 2.534198 16 C 5.513734 4.081592 4.241386 12.908628 2.561756 17 C 5.450165 3.621609 4.528110 12.159089 2.551089 18 C 1.380554 6.096126 7.849057 6.862727 4.403863 19 C 6.839337 4.972239 4.701328 14.199102 3.854723 20 C 6.787393 4.590339 4.962824 13.509892 3.842218 21 C 6.098016 2.198852 1.322498 12.508981 3.526197 22 C 2.315602 6.491696 7.944692 7.762483 4.759485 23 C 7.360845 5.159134 5.023250 14.444962 4.320940 24 C 2.460231 6.870957 8.786209 5.387842 5.524907 25 C 6.530386 1.322039 1.355434 12.104141 4.072654 26 C 3.739465 8.069665 9.897536 4.831486 6.813953 27 C 2.841046 6.692207 8.788928 4.832755 5.585320 28 C 4.877473 8.960731 10.877345 3.508941 7.919126 29 C 4.225330 7.738582 9.875858 3.509230 6.886065 30 C 5.070406 8.811870 10.866661 2.596025 7.949324 31 C 6.474458 9.970774 12.051268 1.157967 9.279322 32 H 3.328553 4.934363 5.913742 10.940663 2.140959 33 H 3.029914 2.720543 4.205143 9.479789 2.159223 34 H 3.991343 3.302339 3.914612 11.058597 2.200556 35 H 2.749358 5.335501 7.093313 9.268029 2.809226 36 H 4.031437 5.490578 6.787805 11.022002 2.768253 37 H 3.215791 6.408758 7.849084 10.085448 3.494241 38 H 3.796409 2.055595 4.153761 9.735450 1.936663 39 H 5.212442 3.579648 4.910914 11.445205 2.724057 40 H 7.582249 5.775341 5.182117 15.049417 4.715371 41 H 7.523891 5.205752 5.608561 13.909854 4.717778 42 H 6.396932 3.226252 2.154750 13.064590 3.916326 43 H 3.358377 7.322042 8.671752 7.725766 5.769962 44 H 7.264277 2.101882 2.150719 12.353659 4.910880 45 H 4.092156 8.462347 10.132172 5.636001 7.099750 46 H 2.468007 5.925770 8.084813 5.652460 4.800887 47 H 5.842483 9.918394 11.772787 3.488052 8.900789 48 H 4.860691 7.885723 10.086167 3.488010 7.219975 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061488 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064736 1.393537 3.845129 4.493056 17 C 3.547193 3.661643 1.395470 3.582552 4.888083 18 C 3.670709 4.420321 5.879357 4.269421 2.216284 19 C 4.441563 4.372762 2.449539 4.858500 5.828231 20 C 4.721717 4.817100 2.436700 4.643152 6.143972 21 C 4.797853 2.528162 3.431152 6.003466 5.391947 22 C 3.914168 4.502753 6.160767 4.777119 2.434823 23 C 5.056455 5.074944 2.789130 5.164616 6.511820 24 C 4.939293 5.566494 7.018203 5.311190 3.584966 25 C 5.598211 3.473441 4.010619 6.515595 6.179348 26 C 6.158886 6.712948 8.315888 6.568133 4.720251 27 C 5.223231 5.816062 7.022135 5.362524 4.126425 28 C 7.353565 7.851423 9.420747 7.641877 5.971157 29 C 6.586500 7.097337 8.296133 6.629281 5.512090 30 C 7.536131 8.018064 9.411332 7.667396 6.300801 31 C 8.920028 9.355728 10.719820 8.979333 7.721007 32 H 1.095088 2.808352 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187523 2.640854 34 H 2.721355 1.089914 2.897963 4.203897 3.029679 35 H 2.159930 4.169749 3.512962 1.090458 2.735953 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722881 38 H 3.227089 2.448621 2.687788 3.764321 3.749634 39 H 3.732504 3.917612 2.133168 3.573575 4.907363 40 H 5.160207 5.044359 3.426037 5.651289 6.478716 41 H 5.602443 5.736751 3.423540 5.338560 6.998338 42 H 4.941584 2.861129 3.751513 6.230575 5.525941 43 H 4.949067 5.360531 7.157290 5.826010 3.494441 44 H 6.457824 4.456508 4.797958 7.242706 7.037475 45 H 6.334217 6.884761 8.582908 6.862438 4.839421 46 H 4.577728 5.205567 6.170079 4.620199 3.725585 47 H 8.291224 8.760369 10.408989 8.610904 6.866590 48 H 7.057966 7.533682 8.547090 6.969722 6.149807 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767392 0.000000 19 C 1.383851 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400280 4.187315 6.864867 4.128050 4.807191 22 C 6.649517 7.246368 1.368321 8.004906 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908622 7.745531 1.475053 9.256214 9.116746 25 C 4.532541 4.156461 7.381293 5.129667 4.788949 26 C 9.123757 9.106421 2.508174 10.485430 10.473450 27 C 8.096028 7.515078 2.483990 9.392793 8.887788 28 C 10.319321 10.100452 3.778964 11.672534 11.479004 29 C 9.419320 8.686435 3.763418 10.697807 10.046576 30 C 10.451206 9.912552 4.266726 11.768527 11.285610 31 C 11.805137 11.138222 5.704768 13.107075 12.500009 32 H 2.765453 3.843349 4.315226 3.984445 4.807863 33 H 4.122917 4.471169 3.654320 5.449174 5.722865 34 H 2.942332 4.211023 4.673921 4.230574 5.211022 35 H 4.556163 3.776743 4.068853 5.573195 4.937096 36 H 3.387596 2.956002 5.334731 4.162756 3.802219 37 H 4.577960 4.587845 4.291162 5.535416 5.539266 38 H 3.963751 2.855141 4.915689 5.014317 4.169084 39 H 3.354686 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400266 1.083194 42 H 3.333111 4.694767 7.089094 3.995700 5.206079 43 H 7.564735 8.281333 2.213397 8.911506 9.543471 44 H 5.406873 4.676019 8.122759 5.876327 5.191869 45 H 9.247613 9.498331 2.735500 10.612422 10.840043 46 H 7.326560 6.549352 2.672384 8.578566 7.911232 47 H 11.255779 11.134139 4.655524 12.617844 12.511316 48 H 9.758312 8.770110 4.633547 10.981265 10.095539 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757434 8.824175 0.000000 24 C 7.927874 2.536964 9.767618 0.000000 25 C 2.091005 7.699704 5.218981 8.157908 0.000000 26 C 9.012363 3.023582 11.071414 1.401236 9.323949 27 C 8.091286 3.766459 9.712855 1.400757 7.972824 28 C 10.087397 4.405309 12.173987 2.421843 10.196574 29 C 9.271173 4.947946 10.947643 2.421762 8.973028 30 C 10.203553 5.203662 12.117464 2.791817 10.036427 31 C 11.465286 6.617544 13.394553 4.229875 11.154551 32 H 4.770394 4.231079 4.835994 5.697104 5.925030 33 H 3.246455 3.814688 6.102482 4.684890 3.888326 34 H 2.643254 4.438600 5.189351 5.964090 4.134463 35 H 6.320720 4.867871 5.699448 4.860007 6.509971 36 H 5.985850 5.798783 4.305963 6.373703 6.460861 37 H 6.875738 4.679299 5.931982 5.331548 7.535597 38 H 3.771418 5.620945 5.059966 5.619232 3.252220 39 H 4.683148 7.216726 3.372613 7.354129 4.242480 40 H 4.579189 8.521091 2.162894 9.984518 5.827209 41 H 5.644804 9.388121 2.141289 9.781828 5.304578 42 H 1.081180 6.856183 4.882340 8.266400 3.151920 43 H 7.552458 1.079888 9.794429 2.941802 8.485320 44 H 3.135258 8.549839 5.752525 8.770813 1.080467 45 H 9.158595 2.728237 11.316552 2.161788 9.692209 46 H 7.444965 4.029835 8.801539 2.146367 7.210120 47 H 10.962617 5.069665 13.168890 3.406335 11.134045 48 H 9.599402 5.890125 11.099444 3.406529 9.075832 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805972 6.151117 8.075780 7.530094 8.391202 33 H 5.786714 4.960653 6.884736 6.204537 7.063395 34 H 6.995814 6.429923 8.227364 7.750843 8.559073 35 H 6.180077 4.658339 7.120026 5.841425 6.973972 36 H 7.649623 6.346213 8.706512 7.581285 8.675807 37 H 6.462047 5.534729 7.555402 6.775290 7.690948 38 H 6.958636 5.260772 7.820190 6.349960 7.554603 39 H 8.744973 6.944582 9.631073 8.024002 9.310152 40 H 11.155498 10.227871 12.390986 11.559714 12.575289 41 H 11.163005 9.422678 12.094967 10.502525 11.794159 42 H 9.281091 8.591485 10.435909 9.826193 10.682587 43 H 2.917288 4.303894 4.247986 5.302272 5.277667 44 H 9.943490 8.441699 10.715215 9.332781 10.435047 45 H 1.084560 3.403872 2.134146 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388688 3.331487 0.000000 34 H 9.937558 2.564118 1.782712 0.000000 35 H 8.222565 3.061683 4.264265 4.697651 0.000000 36 H 9.960138 2.503630 4.746088 4.523808 1.777639 37 H 9.003558 2.488678 4.907939 4.832003 1.774801 38 H 8.734637 4.038609 2.564732 3.506023 3.447964 39 H 10.467108 4.296940 4.513389 4.671073 3.444027 40 H 13.940326 4.520140 6.127557 4.696905 6.459980 41 H 12.944517 5.781682 6.577703 6.218660 5.487902 42 H 11.991109 4.678807 3.637616 2.535337 6.706588 43 H 6.619895 5.167465 4.629964 5.200455 5.930453 44 H 11.464921 6.865114 4.777785 5.186223 7.124156 45 H 4.587564 6.826788 5.993655 7.001265 6.635634 46 H 4.601497 5.589857 4.455251 5.929028 3.817743 47 H 2.673790 8.951757 7.780664 9.068293 8.134827 48 H 2.673132 8.066155 6.689139 8.290278 6.069982 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960504 4.799587 0.000000 39 H 3.088040 4.628123 2.393979 0.000000 40 H 4.983750 6.205699 5.989703 4.955669 0.000000 41 H 4.457548 6.227712 4.728976 2.502537 4.297242 42 H 6.207366 6.992189 4.582396 5.347798 4.209584 43 H 6.843341 5.656718 6.599126 8.271682 9.361416 44 H 7.147117 8.296638 3.769570 4.604001 6.602424 45 H 7.949953 6.661650 7.480031 9.249017 11.194647 46 H 5.529141 4.944741 4.338137 5.922137 9.465294 47 H 9.687171 8.461096 8.855014 10.690903 13.299187 48 H 7.836246 7.198955 6.441412 8.002396 11.899760 41 42 43 44 45 41 H 0.000000 42 H 6.129732 0.000000 43 H 10.430334 7.506892 0.000000 44 H 5.508109 4.168238 9.338752 0.000000 45 H 11.601071 9.305418 2.268927 10.391050 0.000000 46 H 8.400474 8.012580 4.772799 7.647500 4.294946 47 H 13.148246 11.264342 4.704706 11.663120 2.461867 48 H 10.447021 10.245118 6.322048 9.320914 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893958 0.0617847 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9871228147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3497 808. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000715 -0.000003129 -0.000001964 2 9 0.000000375 -0.000002416 -0.000000384 3 9 -0.000000265 0.000001264 0.000000213 4 8 -0.000000243 0.000001412 0.000000631 5 7 -0.000000013 -0.000001224 0.000003134 6 7 0.000000120 -0.000000180 -0.000001607 7 7 -0.000000171 0.000000115 0.000003840 8 7 -0.000000037 -0.000001311 0.000005046 9 7 -0.000000423 0.000002755 -0.000000574 10 6 -0.000000122 -0.000000017 0.000000199 11 6 0.000000111 -0.000000433 -0.000001669 12 6 0.000000100 -0.000001368 0.000001375 13 6 -0.000000164 0.000000322 0.000000179 14 6 0.000000004 0.000001010 -0.000002804 15 6 0.000000277 -0.000001110 -0.000001539 16 6 0.000000196 -0.000000852 -0.000000149 17 6 -0.000000211 0.000001917 0.000000620 18 6 0.000000129 -0.000001178 -0.000001374 19 6 0.000000200 -0.000000606 0.000000017 20 6 -0.000000383 0.000002265 0.000000426 21 6 0.000000115 -0.000001940 0.000003593 22 6 0.000000510 -0.000002795 -0.000001705 23 6 -0.000000183 0.000000960 0.000000250 24 6 0.000000130 -0.000000314 -0.000001338 25 6 -0.000000567 0.000000264 0.000005214 26 6 0.000000499 -0.000001158 -0.000001606 27 6 -0.000000140 0.000001419 -0.000001026 28 6 0.000000159 -0.000000304 -0.000001708 29 6 -0.000000069 0.000002140 -0.000000501 30 6 -0.000000086 0.000001293 -0.000000983 31 6 -0.000000466 0.000002045 -0.000000658 32 1 0.000000367 -0.000001423 -0.000002011 33 1 0.000000143 -0.000001425 0.000001572 34 1 0.000000360 -0.000002576 0.000000920 35 1 -0.000000160 0.000002013 -0.000002402 36 1 -0.000000042 0.000001492 -0.000002785 37 1 0.000000151 0.000000665 -0.000004044 38 1 -0.000000355 0.000001560 0.000001812 39 1 -0.000000503 0.000002905 0.000000651 40 1 0.000000251 -0.000001609 -0.000000276 41 1 -0.000000601 0.000003479 0.000000670 42 1 0.000000306 -0.000003131 0.000003225 43 1 0.000000680 -0.000003741 -0.000001924 44 1 -0.000000512 0.000001025 0.000006038 45 1 0.000000476 -0.000002411 -0.000002122 46 1 -0.000000319 0.000001962 -0.000000547 47 1 0.000000217 -0.000001012 -0.000001758 48 1 -0.000000556 0.000003382 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006038 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000048 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= 2.86D-11 DEPred=-5.73D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.65758522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53240 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 -0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 -0.00000 0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 0.00000 0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 -0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 0.00000 0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 0.00000 0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 -0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 -0.00000 0.00000 -0.00000 -0.00000 1.95050 A7 1.79303 -0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 -0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 0.00000 0.00000 -0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 0.00000 -0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 -0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 0.00000 0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 0.00000 0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 -0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 0.00000 0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 -0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 0.00000 0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 0.00000 0.00000 1.98873 A37 2.11401 0.00000 0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 -0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 -0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 0.00000 0.00000 0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 -0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 -0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 -0.00000 0.00000 -0.00000 -0.00000 1.92132 A58 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A59 2.25185 0.00000 0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 0.00000 0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 -0.00000 -0.00000 2.11825 A64 2.08495 0.00000 0.00000 -0.00000 -0.00000 2.08495 A65 2.07999 -0.00000 0.00000 0.00000 0.00000 2.07999 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 -0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 -0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 0.00000 -0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A72 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 -0.00000 -0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A82 2.09098 -0.00000 0.00000 -0.00000 -0.00000 2.09098 A83 2.09207 -0.00000 0.00000 -0.00000 -0.00000 2.09207 A84 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00626 -0.00000 0.00000 -0.00000 -0.00000 0.00625 D2 -3.13743 -0.00000 0.00000 -0.00000 -0.00000 -3.13743 D3 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D4 3.12639 0.00000 0.00000 -0.00000 -0.00000 3.12639 D5 -2.89691 -0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 0.00000 0.00000 0.00001 0.00001 3.02888 D9 0.01426 0.00000 0.00000 -0.00000 -0.00000 0.01426 D10 -1.02037 0.00000 0.00000 0.00000 0.00000 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1.25990 -0.00000 0.00000 -0.00000 -0.00000 1.25989 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10202 0.00000 0.00000 0.00000 0.00000 0.10202 D50 1.18382 0.00000 0.00000 0.00000 0.00000 1.18382 D51 -1.95608 0.00000 0.00000 0.00000 0.00000 -1.95608 D52 -0.93495 -0.00000 0.00000 0.00000 0.00000 -0.93495 D53 2.20834 -0.00000 0.00000 0.00000 0.00000 2.20834 D54 1.10698 0.00000 0.00000 -0.00000 -0.00000 1.10698 D55 -0.99398 0.00000 0.00000 -0.00000 -0.00000 -0.99398 D56 -3.08675 0.00000 0.00000 -0.00000 -0.00000 -3.08675 D57 -1.06129 -0.00000 0.00000 -0.00000 -0.00000 -1.06129 D58 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D59 1.02817 -0.00000 0.00000 -0.00000 -0.00000 1.02817 D60 -3.12774 0.00000 0.00000 -0.00000 -0.00000 -3.12774 D61 1.05449 0.00000 0.00000 -0.00000 -0.00000 1.05449 D62 -1.03828 0.00000 0.00000 -0.00000 -0.00000 -1.03828 D63 1.86205 0.00000 0.00000 0.00000 0.00000 1.86206 D64 -1.28188 0.00000 0.00000 0.00000 0.00000 -1.28187 D65 -2.25745 0.00000 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3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 0.00000 0.00000 0.00000 0.00000 -3.12636 D87 3.13878 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D88 0.00709 0.00000 0.00000 0.00000 0.00000 0.00709 D89 -2.95571 0.00000 0.00000 0.00005 0.00005 -2.95567 D90 0.18599 0.00000 0.00000 0.00005 0.00005 0.18604 D91 0.19433 0.00000 0.00000 0.00005 0.00005 0.19438 D92 -2.94715 0.00000 0.00000 0.00005 0.00005 -2.94710 D93 3.14094 -0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D95 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 0.00000 0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 -0.00000 -0.00000 -0.00185 D100 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D101 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D102 0.02161 0.00000 0.00000 0.00000 0.00000 0.02162 D103 0.00821 -0.00000 0.00000 0.00000 0.00000 0.00821 D104 -3.12009 0.00000 0.00000 0.00000 0.00000 -3.12009 D105 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D106 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D107 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D108 3.13782 0.00000 0.00000 -0.00000 -0.00000 3.13782 D109 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D110 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D111 3.12402 0.00000 0.00000 -0.00000 -0.00000 3.12402 D112 -0.01091 -0.00000 0.00000 -0.00000 -0.00000 -0.01091 D113 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D114 -3.13882 0.00000 0.00000 0.00000 0.00000 -3.13882 D115 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D119 3.13389 -0.00000 0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 -0.00000 0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 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=-1.555267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755237 -1.554399 2.612631 2 9 0 -3.554105 -0.918729 1.742616 3 9 0 -6.940546 -0.985301 -1.485636 4 8 0 -0.784114 0.303288 -1.225336 5 7 0 -2.199461 2.004276 0.782214 6 7 0 1.568147 -1.038737 0.239126 7 7 0 -1.991279 2.741557 -0.328117 8 7 0 -3.824336 3.467308 0.764380 9 7 0 8.693686 0.786823 -1.728489 10 6 0 -1.506139 -0.181092 -0.119024 11 6 0 -0.868132 -1.540063 0.288648 12 6 0 -1.384158 0.833189 1.043637 13 6 0 -2.976525 -0.398009 -0.489638 14 6 0 -0.782427 -2.491892 -0.907120 15 6 0 0.497501 -1.352349 0.898690 16 6 0 -3.934370 -0.761362 0.455059 17 6 0 -3.421657 -0.240936 -1.802848 18 6 0 2.667398 -0.934170 1.067765 19 6 0 -5.270293 -0.964683 0.156701 20 6 0 -4.753942 -0.436132 -2.156024 21 6 0 -3.301355 2.439548 1.411838 22 6 0 2.413737 -1.176025 2.390438 23 6 0 -5.653380 -0.794695 -1.165161 24 6 0 3.971995 -0.574260 0.481016 25 6 0 -2.989381 3.607825 -0.294065 26 6 0 5.156455 -0.667410 1.223875 27 6 0 4.031419 -0.129676 -0.845986 28 6 0 6.373282 -0.316203 0.661430 29 6 0 5.243927 0.222530 -1.419575 30 6 0 6.418293 0.131056 -0.664583 31 6 0 7.678708 0.494310 -1.253999 32 1 0 -1.521197 -1.971796 1.054371 33 1 0 -0.339200 1.142137 1.125792 34 1 0 -1.713617 0.407267 1.991244 35 1 0 -0.121859 -2.073047 -1.666935 36 1 0 -1.771679 -2.650019 -1.342592 37 1 0 -0.383978 -3.456966 -0.587130 38 1 0 -1.023635 1.239201 -1.344023 39 1 0 -2.696364 0.033087 -2.559921 40 1 0 -5.980226 -1.242325 0.925511 41 1 0 -5.096635 -0.315196 -3.176439 42 1 0 -3.668929 1.986856 2.322282 43 1 0 3.092689 -1.145349 3.229628 44 1 0 -3.111368 4.364555 -1.055569 45 1 0 5.134169 -1.028327 2.246378 46 1 0 3.113958 -0.062238 -1.418589 47 1 0 7.288029 -0.391438 1.238383 48 1 0 5.287258 0.568831 -2.446076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442008 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533276 4.239684 6.295226 0.000000 5 N 4.974418 3.361753 6.046370 2.987780 0.000000 6 N 2.561300 5.339696 8.681907 3.078768 4.873370 7 N 5.886134 4.486429 6.302742 2.864857 1.348984 8 N 7.043156 4.501920 5.882097 4.817982 2.186549 9 N 9.345888 12.843904 15.736220 9.503456 11.244843 10 C 3.802859 2.864259 5.661021 1.407079 2.463485 11 C 2.834860 3.116814 6.350594 2.386870 3.818164 12 C 3.569219 2.875145 6.370054 2.406053 1.450692 13 C 4.988723 2.363833 4.129211 2.416555 2.827084 14 C 3.953726 4.144653 6.366076 2.813235 5.007730 15 C 1.744949 4.161220 7.819481 2.982475 4.307447 16 C 5.222685 1.351728 3.585183 3.725765 3.281112 17 C 6.218367 3.612100 3.610718 2.754330 3.635559 18 C 2.535282 6.258016 9.941582 4.324644 5.692304 19 C 6.533480 2.337207 2.342529 4.862466 4.316942 20 C 7.371679 4.107542 2.352072 4.143966 4.595019 21 C 5.818028 3.383979 5.776561 4.225494 1.341662 22 C 1.715563 6.008412 10.127336 5.048608 5.829433 23 C 7.477917 3.588525 1.340086 4.991888 4.853459 24 C 3.981455 7.638879 11.095955 5.128577 6.695255 25 C 7.008537 4.995665 6.174816 4.080495 2.086557 26 C 4.699587 8.729612 12.400804 6.498558 7.838525 27 C 4.972448 8.053797 11.023850 4.849817 6.784442 28 C 6.074763 10.004250 13.502429 7.427784 8.882068 29 C 6.290032 9.418455 12.244371 6.031711 7.964078 30 C 6.756559 10.312390 13.430523 7.226256 8.936882 31 C 8.190390 11.711211 14.695764 8.465026 10.198254 32 H 2.790080 2.390680 6.065819 3.303992 4.042680 33 H 3.267994 3.868237 7.411027 2.535630 2.078918 34 H 3.213952 2.281990 6.430298 3.349803 2.061125 35 H 4.399202 4.973711 6.907282 2.506103 5.190310 36 H 4.819697 3.961429 5.432212 3.116256 5.134224 37 H 3.893076 4.681888 7.064349 3.834961 5.915762 38 H 5.159816 4.537321 6.322839 0.973340 2.547310 39 H 6.417863 4.489265 4.494917 2.347515 3.911824 40 H 6.950555 2.580395 2.608046 5.832207 4.985492 41 H 8.324263 5.190448 2.589954 4.773590 5.426278 42 H 5.674330 2.965066 5.834161 4.872592 2.128720 43 H 2.451875 6.814869 11.087161 6.080696 6.626977 44 H 7.964944 5.994910 6.593066 4.683890 3.127289 45 H 4.425600 8.703556 12.638375 6.989426 8.069857 46 H 4.903147 7.428988 10.097009 3.919939 6.111174 47 H 6.776313 10.866654 14.499149 8.468297 9.795919 48 H 7.116027 9.895841 12.363533 6.198570 8.278485 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046928 2.253966 0.000000 9 N 7.614295 10.952192 13.042250 0.000000 10 C 3.211707 2.970009 4.411945 10.371291 0.000000 11 C 2.487817 4.469242 5.834314 10.045478 1.555651 12 C 3.587122 2.427380 3.601533 10.452262 1.547716 13 C 4.647114 3.294491 4.151147 11.795440 1.531810 14 C 2.991778 5.402365 6.896317 10.060882 2.546498 15 C 1.296017 4.945619 6.474983 8.868798 2.534198 16 C 5.513733 4.081594 4.241396 12.908624 2.561756 17 C 5.450164 3.621612 4.528122 12.159086 2.551089 18 C 1.380554 6.096123 7.849054 6.862726 4.403863 19 C 6.839337 4.972242 4.701342 14.199099 3.854723 20 C 6.787391 4.590344 4.962839 13.509890 3.842218 21 C 6.098013 2.198852 1.322498 12.508963 3.526200 22 C 2.315603 6.491698 7.944693 7.762481 4.759487 23 C 7.360844 5.159138 5.023266 14.444960 4.320940 24 C 2.460231 6.870951 8.786202 5.387841 5.524906 25 C 6.530382 1.322039 1.355434 12.104119 4.072657 26 C 3.739462 8.069686 9.897557 4.831485 6.813960 27 C 2.841051 6.692164 8.788883 4.832755 5.585308 28 C 4.877470 8.960746 10.877360 3.508940 7.919131 29 C 4.225334 7.738539 9.875811 3.509229 6.886054 30 C 5.070407 8.811857 10.866644 2.596024 7.949320 31 C 6.474458 9.970758 12.051248 1.157967 9.279318 32 H 3.328553 4.934364 5.913747 10.940664 2.140959 33 H 3.029910 2.720544 4.205141 9.479779 2.159224 34 H 3.991342 3.302339 3.914611 11.058591 2.200556 35 H 2.749361 5.335501 7.093318 9.268036 2.809226 36 H 4.031439 5.490580 6.787814 11.022009 2.768254 37 H 3.215792 6.408758 7.849090 10.085456 3.494241 38 H 3.796406 2.055595 4.153763 9.735440 1.936663 39 H 5.212439 3.579652 4.910924 11.445202 2.724057 40 H 7.582249 5.775343 5.182130 15.049414 4.715371 41 H 7.523889 5.205757 5.608577 13.909851 4.717778 42 H 6.396930 3.226252 2.154750 13.064573 3.916329 43 H 3.358377 7.322043 8.671752 7.725761 5.769964 44 H 7.264272 2.101882 2.150719 12.353634 4.910884 45 H 4.092149 8.462391 10.132219 5.636001 7.099762 46 H 2.468016 5.925693 8.084737 5.652460 4.800864 47 H 5.842480 9.918424 11.772819 3.488051 8.900798 48 H 4.860697 7.885657 10.086096 3.488009 7.219958 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530299 0.000000 14 C 1.530746 3.901755 3.061487 0.000000 15 C 1.507429 2.887598 3.860968 2.489522 0.000000 16 C 3.167946 3.064735 1.393537 3.845128 4.493057 17 C 3.547192 3.661643 1.395470 3.582550 4.888082 18 C 3.670709 4.420321 5.879357 4.269421 2.216284 19 C 4.441563 4.372762 2.449539 4.858500 5.828231 20 C 4.721716 4.817100 2.436700 4.643150 6.143972 21 C 4.797856 2.528163 3.431159 6.003471 5.391948 22 C 3.914168 4.502756 6.160768 4.777118 2.434823 23 C 5.056455 5.074944 2.789130 5.164615 6.511820 24 C 4.939293 5.566491 7.018202 5.311192 3.584966 25 C 5.598214 3.473442 4.010626 6.515599 6.179348 26 C 6.158882 6.712965 8.315893 6.568119 4.720248 27 C 5.223236 5.816034 7.022127 5.362547 4.126427 28 C 7.353562 7.851436 9.420750 7.641867 5.971155 29 C 6.586504 7.097311 8.296125 6.629302 5.512092 30 C 7.536132 8.018057 9.411330 7.667401 6.300801 31 C 8.920028 9.355720 10.719817 8.979338 7.721007 32 H 1.095088 2.808351 2.641733 2.159566 2.117331 33 H 2.859156 1.092765 3.455017 4.187522 2.640853 34 H 2.721354 1.089914 2.897961 4.203897 3.029680 35 H 2.159931 4.169748 3.512961 1.090458 2.735954 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722880 38 H 3.227089 2.448621 2.687789 3.764322 3.749633 39 H 3.732503 3.917612 2.133169 3.573573 4.907362 40 H 5.160207 5.044359 3.426037 5.651289 6.478716 41 H 5.602442 5.736752 3.423540 5.338558 6.998337 42 H 4.941587 2.861129 3.751519 6.230579 5.525942 43 H 4.949068 5.360534 7.157291 5.826009 3.494442 44 H 6.457827 4.456509 4.797966 7.242711 7.037475 45 H 6.334209 6.884795 8.582915 6.862410 4.839415 46 H 4.577737 5.205516 6.170063 4.620242 3.725590 47 H 8.291219 8.760392 10.408995 8.610886 6.866587 48 H 7.057973 7.533642 8.547078 6.969755 6.149810 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632391 6.767391 0.000000 19 C 1.383852 2.789462 7.989862 0.000000 20 C 2.755944 1.392055 8.106611 2.427897 0.000000 21 C 3.400288 4.187323 6.864865 4.128059 4.807201 22 C 6.649519 7.246369 1.368321 8.004908 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385412 24 C 7.908621 7.745530 1.475053 9.256214 9.116745 25 C 4.532548 4.156471 7.381290 5.129676 4.788962 26 C 9.123761 9.106423 2.508174 10.485433 10.473451 27 C 8.096020 7.515072 2.483990 9.392787 8.887783 28 C 10.319324 10.100453 3.778964 11.672536 11.479004 29 C 9.419312 8.686429 3.763418 10.697801 10.046571 30 C 10.451203 9.912550 4.266726 11.768525 11.285608 31 C 11.805133 11.138219 5.704767 13.107072 12.500006 32 H 2.765453 3.843349 4.315226 3.984446 4.807863 33 H 4.122917 4.471171 3.654319 5.449174 5.722866 34 H 2.942330 4.211022 4.673923 4.230572 5.211020 35 H 4.556162 3.776740 4.068855 5.573193 4.937093 36 H 3.387596 2.956001 5.334732 4.162755 3.802218 37 H 4.577961 4.587844 4.291162 5.535416 5.539265 38 H 3.963752 2.855142 4.915688 5.014317 4.169086 39 H 3.354685 1.083650 6.547186 3.873072 2.148703 40 H 2.153642 3.872079 8.654282 1.082662 3.413147 41 H 3.838971 2.167445 8.869983 3.400266 1.083194 42 H 3.333119 4.694774 7.089093 3.995709 5.206088 43 H 7.564737 8.281334 2.213396 8.911508 9.543472 44 H 5.406881 4.676030 8.122756 5.876337 5.191883 45 H 9.247621 9.498335 2.735499 10.612427 10.840045 46 H 7.326546 6.549340 2.672384 8.578555 7.911224 47 H 11.255785 11.134142 4.655524 12.617848 12.511318 48 H 9.758300 8.770100 4.633547 10.981256 10.095532 21 22 23 24 25 21 C 0.000000 22 C 6.833176 0.000000 23 C 4.757444 8.824176 0.000000 24 C 7.927868 2.536964 9.767617 0.000000 25 C 2.091005 7.699705 5.218992 8.157901 0.000000 26 C 9.012384 3.023585 11.071416 1.401236 9.323971 27 C 8.091245 3.766455 9.712850 1.400757 7.972776 28 C 10.087411 4.405311 12.173988 2.421842 10.196589 29 C 9.271134 4.947943 10.947639 2.421762 8.972980 30 C 10.203539 5.203661 12.117462 2.791817 10.036411 31 C 11.465270 6.617542 13.394551 4.229875 11.154531 32 H 4.770398 4.231079 4.835994 5.697104 5.925033 33 H 3.246453 3.814690 6.102483 4.684886 3.888325 34 H 2.643254 4.438605 5.189349 5.964089 4.134463 35 H 6.320723 4.867871 5.699446 4.860010 6.509973 36 H 5.985856 5.798783 4.305962 6.373705 6.460868 37 H 6.875742 4.679296 5.931982 5.331550 7.535601 38 H 3.771420 5.620947 5.059967 5.619229 3.252222 39 H 4.683155 7.216727 3.372613 7.354127 4.242489 40 H 4.579197 8.521092 2.162894 9.984517 5.827218 41 H 5.644814 9.388122 2.141290 9.781827 5.304591 42 H 1.081180 6.856185 4.882349 8.266395 3.151920 43 H 7.552459 1.079888 9.794430 2.941801 8.485320 44 H 3.135258 8.549840 5.752538 8.770804 1.080467 45 H 9.158639 2.728245 11.316554 2.161788 9.692256 46 H 7.444897 4.029829 8.801531 2.146367 7.210040 47 H 10.962647 5.069669 13.168892 3.406334 11.134077 48 H 9.599341 5.890120 11.099437 3.406529 9.075758 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428220 0.000000 30 C 2.407499 2.407915 1.400134 1.399112 0.000000 31 C 3.721721 3.722707 2.455593 2.455491 1.438058 32 H 6.805967 6.151122 8.075777 7.530098 8.391203 33 H 5.786735 4.960618 6.884751 6.204505 7.063387 34 H 6.995833 6.429900 8.227377 7.750822 8.559069 35 H 6.180065 4.658365 7.120017 5.841449 6.973978 36 H 7.649610 6.346235 8.706503 7.581306 8.675812 37 H 6.462024 5.534762 7.555385 6.775321 7.690955 38 H 6.958648 5.260745 7.820198 6.349935 7.554596 39 H 8.744975 6.944576 9.631074 8.023996 9.310150 40 H 11.155501 10.227865 12.390988 11.559708 12.575287 41 H 11.163005 9.422675 12.094967 10.502521 11.794157 42 H 9.281111 8.591448 10.435924 9.826156 10.682575 43 H 2.917294 4.303886 4.247989 5.302264 5.277663 44 H 9.943512 8.441649 10.715230 9.332729 10.435028 45 H 1.084560 3.403872 2.134147 3.875035 3.386272 46 H 3.394207 1.083585 3.874812 2.148921 3.394778 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388679 3.331486 0.000000 34 H 9.937552 2.564117 1.782712 0.000000 35 H 8.222571 3.061683 4.264266 4.697650 0.000000 36 H 9.960144 2.503629 4.746089 4.523807 1.777639 37 H 9.003565 2.488679 4.907938 4.832002 1.774801 38 H 8.734629 4.038609 2.564734 3.506023 3.447964 39 H 10.467105 4.296939 4.513391 4.671072 3.444024 40 H 13.940324 4.520141 6.127556 4.696902 6.459979 41 H 12.944514 5.781681 6.577704 6.218658 5.487899 42 H 11.991094 4.678811 3.637614 2.535337 6.706591 43 H 6.619891 5.167466 4.629965 5.200460 5.930453 44 H 11.464898 6.865117 4.777785 5.186223 7.124159 45 H 4.587564 6.826778 5.993696 7.001299 6.635607 46 H 4.601497 5.589867 4.455188 5.928986 3.817793 47 H 2.673789 8.951752 7.780691 9.068316 8.134810 48 H 2.673132 8.066162 6.689092 8.290245 6.070019 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960506 4.799587 0.000000 39 H 3.088040 4.628121 2.393981 0.000000 40 H 4.983749 6.205700 5.989703 4.955669 0.000000 41 H 4.457547 6.227711 4.728977 2.502537 4.297242 42 H 6.207372 6.992194 4.582397 5.347804 4.209593 43 H 6.843340 5.656715 6.599128 8.271683 9.361418 44 H 7.147125 8.296642 3.769571 4.604011 6.602433 45 H 7.949926 6.661606 7.480054 9.249019 11.194653 46 H 5.529181 4.944801 4.338085 5.922126 9.465284 47 H 9.687153 8.461067 8.855031 10.690905 13.299191 48 H 7.836279 7.199002 6.441373 8.002387 11.899751 41 42 43 44 45 41 H 0.000000 42 H 6.129740 0.000000 43 H 10.430334 7.506894 0.000000 44 H 5.508125 4.168238 9.338751 0.000000 45 H 11.601071 9.305462 2.268946 10.391097 0.000000 46 H 8.400468 8.012519 4.772788 7.647415 4.294946 47 H 13.148246 11.264371 4.704712 11.663153 2.461869 48 H 10.447017 10.245063 6.322038 9.320833 4.959181 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485399 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893953 0.0617848 0.0598489 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9869295317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2309 1082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2994 210. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000480 -0.000003229 -0.000002094 2 9 0.000000434 -0.000002436 -0.000000277 3 9 -0.000000107 0.000001272 0.000000288 4 8 -0.000000273 0.000001465 0.000000610 5 7 0.000000190 -0.000001024 0.000002956 6 7 0.000000334 -0.000000119 -0.000001373 7 7 -0.000000221 0.000000273 0.000003708 8 7 -0.000000195 -0.000001234 0.000005012 9 7 -0.000000365 0.000002732 -0.000000616 10 6 0.000000079 -0.000000029 0.000000210 11 6 0.000000189 -0.000000402 -0.000001619 12 6 0.000000059 -0.000001436 0.000001454 13 6 0.000000101 0.000000451 -0.000000026 14 6 0.000000033 0.000000982 -0.000002818 15 6 0.000000180 -0.000001141 -0.000001370 16 6 -0.000000134 -0.000000965 0.000000143 17 6 -0.000000378 0.000001928 0.000000357 18 6 0.000000276 -0.000001109 -0.000001815 19 6 0.000000156 -0.000000619 -0.000000016 20 6 -0.000000506 0.000002217 0.000000588 21 6 -0.000000056 -0.000002132 0.000003811 22 6 0.000000633 -0.000002729 -0.000001829 23 6 -0.000000159 0.000001039 -0.000000023 24 6 0.000000178 -0.000000292 -0.000001352 25 6 -0.000000296 0.000000041 0.000005206 26 6 0.000000115 -0.000001080 -0.000001758 27 6 -0.000000220 0.000001221 -0.000000685 28 6 0.000000012 -0.000000472 -0.000001055 29 6 -0.000000604 0.000002061 -0.000000725 30 6 -0.000000177 0.000001280 -0.000001055 31 6 0.000000011 0.000002247 -0.000000846 32 1 0.000000336 -0.000001415 -0.000002003 33 1 0.000000104 -0.000001441 0.000001513 34 1 0.000000369 -0.000002581 0.000000977 35 1 -0.000000158 0.000002023 -0.000002398 36 1 -0.000000062 0.000001492 -0.000002797 37 1 0.000000133 0.000000685 -0.000004047 38 1 -0.000000386 0.000001519 0.000001852 39 1 -0.000000473 0.000002915 0.000000687 40 1 0.000000256 -0.000001612 -0.000000274 41 1 -0.000000564 0.000003482 0.000000724 42 1 0.000000285 -0.000003111 0.000003280 43 1 0.000000728 -0.000003750 -0.000001843 44 1 -0.000000530 0.000001022 0.000006048 45 1 0.000000525 -0.000002334 -0.000002141 46 1 -0.000000188 0.000001926 -0.000000556 47 1 0.000000342 -0.000000951 -0.000001734 48 1 -0.000000484 0.000003370 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006048 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000071 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= 2.50D-11 DEPred=-1.56D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-8.55239070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 -0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53240 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 -0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93976 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 -0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 -0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 -0.00000 -0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R42 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 -0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 -0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 0.00000 0.00000 0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 -0.00000 0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 0.00000 0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 -0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 -0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 -0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 -0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 -0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 A44 2.09298 0.00000 0.00000 0.00000 0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 -0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 -0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 0.00000 0.00000 -0.00000 -0.00000 2.07999 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 -0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 -0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A77 2.09331 -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 0.000328 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.711560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554426 2.612618 2 9 0 -3.554100 -0.918739 1.742613 3 9 0 -6.940549 -0.985271 -1.485631 4 8 0 -0.784114 0.303298 -1.225335 5 7 0 -2.199456 2.004270 0.782233 6 7 0 1.568147 -1.038739 0.239119 7 7 0 -1.991274 2.741561 -0.328092 8 7 0 -3.824348 3.467282 0.764398 9 7 0 8.693688 0.786823 -1.728488 10 6 0 -1.506137 -0.181090 -0.119025 11 6 0 -0.868132 -1.540065 0.288634 12 6 0 -1.384150 0.833181 1.043644 13 6 0 -2.976524 -0.398000 -0.489638 14 6 0 -0.782426 -2.491882 -0.907144 15 6 0 0.497501 -1.352359 0.898679 16 6 0 -3.934368 -0.761360 0.455058 17 6 0 -3.421659 -0.240913 -1.802846 18 6 0 2.667397 -0.934178 1.067759 19 6 0 -5.270292 -0.964674 0.156702 20 6 0 -4.753946 -0.436101 -2.156020 21 6 0 -3.301360 2.439523 1.411851 22 6 0 2.413735 -1.176046 2.390431 23 6 0 -5.653382 -0.794671 -1.165158 24 6 0 3.971995 -0.574264 0.481014 25 6 0 -2.989387 3.607817 -0.294040 26 6 0 5.156442 -0.667317 1.223905 27 6 0 4.031433 -0.129774 -0.846019 28 6 0 6.373269 -0.316110 0.661462 29 6 0 5.243942 0.222431 -1.419608 30 6 0 6.418294 0.131053 -0.664583 31 6 0 7.678710 0.494309 -1.253998 32 1 0 -1.521198 -1.971806 1.054352 33 1 0 -0.339193 1.142129 1.125795 34 1 0 -1.713604 0.407252 1.991250 35 1 0 -0.121853 -2.073031 -1.666952 36 1 0 -1.771677 -2.650000 -1.342621 37 1 0 -0.383982 -3.456961 -0.587162 38 1 0 -1.023634 1.239213 -1.344013 39 1 0 -2.696368 0.033115 -2.559918 40 1 0 -5.980224 -1.242321 0.925510 41 1 0 -5.096641 -0.315154 -3.176432 42 1 0 -3.668935 1.986821 2.322290 43 1 0 3.092686 -1.145384 3.229622 44 1 0 -3.111377 4.364552 -1.055539 45 1 0 5.134147 -1.028154 2.246436 46 1 0 3.113983 -0.062409 -1.418647 47 1 0 7.288006 -0.391269 1.238441 48 1 0 5.287282 0.568658 -2.446133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442001 0.000000 3 F 8.737544 4.679105 0.000000 4 O 4.533278 4.239683 6.295225 0.000000 5 N 4.974417 3.361751 6.046365 2.987779 0.000000 6 N 2.561299 5.339691 8.681908 3.078769 4.873367 7 N 5.886135 4.486428 6.302737 2.864857 1.348984 8 N 7.043156 4.501901 5.882055 4.817972 2.186550 9 N 9.345891 12.843901 15.736222 9.503457 11.244843 10 C 3.802858 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350595 2.386870 3.818164 12 C 3.569218 2.875145 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827082 14 C 3.953726 4.144655 6.366083 2.813233 5.007729 15 C 1.744947 4.161216 7.819481 2.982478 4.307446 16 C 5.222681 1.351728 3.585182 3.725765 3.281109 17 C 6.218366 3.612100 3.610718 2.754330 3.635555 18 C 2.535282 6.258010 9.941582 4.324645 5.692298 19 C 6.533476 2.337208 2.342529 4.862466 4.316937 20 C 7.371678 4.107543 2.352072 4.143966 4.595015 21 C 5.818026 3.383962 5.776531 4.225487 1.341662 22 C 1.715563 6.008404 10.127333 5.048609 5.829428 23 C 7.477914 3.588525 1.340086 4.991887 4.853454 24 C 3.981456 7.638874 11.095956 5.128577 6.695250 25 C 7.008538 4.995654 6.174790 4.080489 2.086557 26 C 4.699586 8.729594 12.400802 6.498544 7.838475 27 C 4.972451 8.053805 11.023854 4.849837 6.784491 28 C 6.074762 10.004234 13.502427 7.427771 8.882024 29 C 6.290035 9.418463 12.244375 6.031727 7.964121 30 C 6.756561 10.312385 13.430525 7.226257 8.936880 31 C 8.190392 11.711208 14.695766 8.465027 10.198253 32 H 2.790080 2.390679 6.065817 3.303992 4.042680 33 H 3.268000 3.868238 7.411024 2.535626 2.078918 34 H 3.213945 2.281994 6.430302 3.349803 2.061126 35 H 4.399199 4.973715 6.907294 2.506104 5.190310 36 H 4.819698 3.961435 5.432220 3.116249 5.134221 37 H 3.893077 4.681888 7.064352 3.834960 5.915761 38 H 5.159817 4.537320 6.322837 0.973340 2.547310 39 H 6.417864 4.489265 4.494917 2.347515 3.911821 40 H 6.950551 2.580396 2.608045 5.832207 4.985488 41 H 8.324263 5.190448 2.589954 4.773590 5.426273 42 H 5.674328 2.965044 5.834128 4.872585 2.128720 43 H 2.451873 6.814860 11.087157 6.080698 6.626975 44 H 7.964945 5.994899 6.593038 4.683883 3.127289 45 H 4.425598 8.703530 12.638372 6.989404 8.069771 46 H 4.903152 7.429010 10.097018 3.919983 6.111273 47 H 6.776311 10.866631 14.499145 8.468278 9.795849 48 H 7.116031 9.895857 12.363540 6.198598 8.278561 6 7 8 9 10 6 N 0.000000 7 N 5.223206 0.000000 8 N 7.046925 2.253966 0.000000 9 N 7.614295 10.952193 13.042261 0.000000 10 C 3.211706 2.970009 4.411934 10.371290 0.000000 11 C 2.487817 4.469242 5.834303 10.045476 1.555651 12 C 3.587117 2.427380 3.601532 10.452258 1.547717 13 C 4.647114 3.294489 4.151123 11.795441 1.531810 14 C 2.991778 5.402365 6.896302 10.060877 2.546498 15 C 1.296017 4.945620 6.474979 8.868799 2.534198 16 C 5.513732 4.081592 4.241369 12.908623 2.561756 17 C 5.450166 3.621609 4.528091 12.159088 2.551089 18 C 1.380554 6.096120 7.849053 6.862727 4.403861 19 C 6.839336 4.972239 4.701306 14.199099 3.854723 20 C 6.787395 4.590339 4.962801 13.509893 3.842218 21 C 6.098009 2.198853 1.322498 12.508970 3.526191 22 C 2.315602 6.491696 7.944694 7.762484 4.759485 23 C 7.360846 5.159133 5.023226 14.444961 4.320940 24 C 2.460230 6.870948 8.786203 5.387842 5.524904 25 C 6.530380 1.322040 1.355434 12.104128 4.072650 26 C 3.739468 8.069634 9.897507 4.831486 6.813945 27 C 2.841042 6.692221 8.788945 4.832756 5.585323 28 C 4.877475 8.960700 10.877318 3.508941 7.919118 29 C 4.225327 7.738590 9.875871 3.509230 6.886066 30 C 5.070406 8.811857 10.866653 2.596025 7.949319 31 C 6.474458 9.970759 12.051259 1.157967 9.279317 32 H 3.328553 4.934364 5.913734 10.940664 2.140959 33 H 3.029905 2.720541 4.205146 9.479774 2.159223 34 H 3.991334 3.302339 3.914612 11.058583 2.200557 35 H 2.749358 5.335502 7.093307 9.268027 2.809228 36 H 4.031438 5.490576 6.787793 11.022002 2.768252 37 H 3.215796 6.408758 7.849075 10.085456 3.494241 38 H 3.796407 2.055595 4.153756 9.735442 1.936663 39 H 5.212443 3.579649 4.910898 11.445205 2.724058 40 H 7.582248 5.775340 5.182096 15.049413 4.715371 41 H 7.523893 5.205752 5.608538 13.909856 4.717778 42 H 6.396924 3.226252 2.154750 13.064580 3.916319 43 H 3.358377 7.322043 8.671757 7.725769 5.769963 44 H 7.264271 2.101882 2.150719 12.353646 4.910877 45 H 4.092162 8.462303 10.132128 5.636000 7.099739 46 H 2.467999 5.925809 8.084853 5.652461 4.800897 47 H 5.842487 9.918352 11.772746 3.488053 8.900778 48 H 4.860687 7.885746 10.086196 3.488010 7.219979 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520979 2.530300 0.000000 14 C 1.530747 3.901755 3.061490 0.000000 15 C 1.507429 2.887597 3.860968 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845133 4.493055 17 C 3.547194 3.661643 1.395470 3.582554 4.888084 18 C 3.670709 4.420314 5.879356 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858505 5.828230 20 C 4.721718 4.817100 2.436700 4.643156 6.143973 21 C 4.797847 2.528162 3.431139 6.003459 5.391944 22 C 3.914168 4.502750 6.160766 4.777119 2.434822 23 C 5.056456 5.074944 2.789130 5.164622 6.511820 24 C 4.939292 5.566484 7.018201 5.311191 3.584966 25 C 5.598207 3.473440 4.010611 6.515590 6.179346 26 C 6.158889 6.712923 8.315883 6.568147 4.720253 27 C 5.223226 5.816069 7.022137 5.362511 4.126422 28 C 7.353567 7.851400 9.420741 7.641889 5.971158 29 C 6.586496 7.097340 8.296134 6.629270 5.512088 30 C 7.536131 8.018053 9.411329 7.667398 6.300801 31 C 8.920028 9.355716 10.719817 8.979335 7.721008 32 H 1.095088 2.808354 2.641731 2.159567 2.117331 33 H 2.859157 1.092764 3.455016 4.187521 2.640854 34 H 2.721355 1.089914 2.897966 4.203898 3.029675 35 H 2.159930 4.169748 3.512968 1.090458 2.735952 36 H 2.170102 4.239929 2.692720 1.092365 3.443323 37 H 2.162385 4.697360 4.010989 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764320 3.749635 39 H 3.732504 3.917612 2.133168 3.573576 4.907365 40 H 5.160208 5.044359 3.426038 5.651295 6.478715 41 H 5.602444 5.736751 3.423540 5.338564 6.998339 42 H 4.941577 2.861129 3.751499 6.230567 5.525937 43 H 4.949067 5.360530 7.157289 5.826009 3.494441 44 H 6.457821 4.456507 4.797951 7.242701 7.037474 45 H 6.334224 6.884728 8.582900 6.862463 4.839426 46 H 4.577719 5.205590 6.170085 4.620170 3.725581 47 H 8.291228 8.760338 10.408981 8.610922 6.866593 48 H 7.057959 7.533693 8.547093 6.969702 6.149804 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392056 8.106613 2.427897 0.000000 21 C 3.400265 4.187301 6.864861 4.128032 4.807174 22 C 6.649514 7.246369 1.368322 8.004903 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745531 1.475054 9.256212 9.116747 25 C 4.532532 4.156451 7.381289 5.129656 4.788937 26 C 9.123750 9.106419 2.508175 10.485424 10.473450 27 C 8.096029 7.515081 2.483990 9.392794 8.887790 28 C 10.319313 10.100449 3.778964 11.672528 11.479003 29 C 9.419320 8.686438 3.763419 10.697807 10.046578 30 C 10.451202 9.912552 4.266727 11.768524 11.285610 31 C 11.805133 11.138221 5.704769 13.107072 12.500009 32 H 2.765452 3.843348 4.315226 3.984444 4.807862 33 H 4.122917 4.471168 3.654313 5.449174 5.722863 34 H 2.942335 4.211025 4.673911 4.230576 5.211024 35 H 4.556169 3.776750 4.068851 5.573202 4.937105 36 H 3.387602 2.956002 5.334732 4.162763 3.802222 37 H 4.577962 4.587846 4.291167 5.535418 5.539268 38 H 3.963751 2.855140 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547188 3.873073 2.148703 40 H 2.153642 3.872079 8.654279 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333093 4.694752 7.089089 3.995677 5.206060 43 H 7.564732 8.281334 2.213397 8.911503 9.543471 44 H 5.406865 4.676008 8.122756 5.876316 5.191855 45 H 9.247604 9.498329 2.735500 10.612415 10.840042 46 H 7.326565 6.549358 2.672384 8.578570 7.911237 47 H 11.255769 11.134135 4.655524 12.617836 12.511314 48 H 9.758314 8.770113 4.633547 10.981267 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757415 8.824173 0.000000 24 C 7.927866 2.536965 9.767617 0.000000 25 C 2.091005 7.699705 5.218967 8.157901 0.000000 26 C 9.012336 3.023579 11.071411 1.401236 9.323919 27 C 8.091299 3.766462 9.712856 1.400757 7.972840 28 C 10.087370 4.405307 12.173984 2.421843 10.196544 29 C 9.271183 4.947949 10.947644 2.421762 8.973040 30 C 10.203543 5.203664 12.117463 2.791818 10.036417 31 C 11.465275 6.617546 13.394552 4.229876 11.154539 32 H 4.770388 4.231079 4.835992 5.697105 5.925026 33 H 3.246459 3.814688 6.102481 4.684878 3.888326 34 H 2.643255 4.438592 5.189353 5.964077 4.134464 35 H 6.320715 4.867868 5.699457 4.860005 6.509968 36 H 5.985841 5.798783 4.305970 6.373703 6.460853 37 H 6.875731 4.679300 5.931985 5.331555 7.535592 38 H 3.771414 5.620947 5.059965 5.619228 3.252217 39 H 4.683136 7.216728 3.372613 7.354130 4.242471 40 H 4.579172 8.521087 2.162894 9.984515 5.827199 41 H 5.644787 9.388122 2.141289 9.781830 5.304565 42 H 1.081180 6.856182 4.882318 8.266393 3.151920 43 H 7.552461 1.079888 9.794427 2.941804 8.485324 44 H 3.135258 8.549841 5.752512 8.770806 1.080467 45 H 9.158553 2.728232 11.316549 2.161789 9.692164 46 H 7.444999 4.029839 8.801543 2.146367 7.210161 47 H 10.962579 5.069662 13.168886 3.406335 11.134002 48 H 9.599425 5.890129 11.099446 3.406529 9.075861 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407500 2.407916 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805976 6.151113 8.075784 7.530090 8.391203 33 H 5.786685 4.960661 6.884708 6.204539 7.063381 34 H 6.995788 6.429925 8.227338 7.750842 8.559060 35 H 6.180088 4.658322 7.120035 5.841411 6.973970 36 H 7.649636 6.346199 8.706523 7.581273 8.675807 37 H 6.462072 5.534715 7.555425 6.775280 7.690956 38 H 6.958621 5.260782 7.820174 6.349966 7.554597 39 H 8.744973 6.944586 9.631072 8.024005 9.310153 40 H 11.155492 10.227871 12.390980 11.559713 12.575286 41 H 11.163006 9.422681 12.094969 10.502528 11.794161 42 H 9.281065 8.591497 10.435885 9.826202 10.682578 43 H 2.917283 4.303901 4.247984 5.302278 5.277670 44 H 9.943460 8.441717 10.715185 9.332795 10.435036 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408820 2.156553 48 H 3.874782 2.150658 3.408714 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388673 3.331491 0.000000 34 H 9.937543 2.564121 1.782712 0.000000 35 H 8.222563 3.061683 4.264261 4.697650 0.000000 36 H 9.960138 2.503631 4.746086 4.523811 1.777639 37 H 9.003566 2.488677 4.907938 4.832003 1.774801 38 H 8.734630 4.038609 2.564729 3.506023 3.447965 39 H 10.467108 4.296938 4.513387 4.671074 3.444033 40 H 13.940323 4.520140 6.127557 4.696908 6.459988 41 H 12.944519 5.781680 6.577701 6.218662 5.487912 42 H 11.991099 4.678800 3.637621 2.535339 6.706582 43 H 6.619899 5.167465 4.629967 5.200448 5.930449 44 H 11.464908 6.865110 4.777785 5.186223 7.124153 45 H 4.587563 6.826797 5.993614 7.001228 6.635655 46 H 4.601497 5.589849 4.455279 5.929045 3.817708 47 H 2.673790 8.951763 7.780627 9.068260 8.134842 48 H 2.673133 8.066148 6.689152 8.290285 6.069959 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960499 4.799586 0.000000 39 H 3.088037 4.628123 2.393979 0.000000 40 H 4.983759 6.205702 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502538 4.297242 42 H 6.207356 6.992181 4.582391 5.347786 4.209561 43 H 6.843340 5.656717 6.599131 8.271685 9.361411 44 H 7.147108 8.296633 3.769566 4.603991 6.602413 45 H 7.949976 6.661691 7.480009 9.249015 11.194639 46 H 5.529112 4.944705 4.338164 5.922145 9.465298 47 H 9.687188 8.461129 8.854993 10.690901 13.299179 48 H 7.836224 7.198932 6.441427 8.002401 11.899762 41 42 43 44 45 41 H 0.000000 42 H 6.129713 0.000000 43 H 10.430335 7.506895 0.000000 44 H 5.508095 4.168238 9.338757 0.000000 45 H 11.601073 9.305378 2.268912 10.391004 0.000000 46 H 8.400478 8.012610 4.772808 7.647544 4.294946 47 H 13.148247 11.264306 4.704700 11.663076 2.461867 48 H 10.447025 10.245139 6.322056 9.320946 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9878640267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1621 869. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3682 241. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000645 -0.000003130 -0.000001779 2 9 0.000000375 -0.000002433 -0.000000344 3 9 -0.000000272 0.000001275 0.000000187 4 8 -0.000000259 0.000001380 0.000000643 5 7 -0.000000160 -0.000001227 0.000002959 6 7 -0.000000104 -0.000000296 -0.000001402 7 7 -0.000000401 0.000000271 0.000003945 8 7 -0.000000093 -0.000001227 0.000005139 9 7 -0.000000428 0.000002774 -0.000000551 10 6 0.000000004 0.000000036 0.000000149 11 6 0.000000201 -0.000000497 -0.000001552 12 6 0.000000252 -0.000001407 0.000001374 13 6 -0.000000156 0.000000268 0.000000396 14 6 -0.000000004 0.000001071 -0.000002750 15 6 0.000000362 -0.000001004 -0.000001980 16 6 0.000000360 -0.000000827 -0.000000219 17 6 -0.000000383 0.000001934 0.000000453 18 6 0.000000370 -0.000001085 -0.000001403 19 6 -0.000000045 -0.000000612 -0.000000190 20 6 -0.000000266 0.000002288 0.000000430 21 6 0.000000166 -0.000001882 0.000003711 22 6 0.000000496 -0.000002778 -0.000001818 23 6 -0.000000153 0.000000918 0.000000443 24 6 0.000000094 -0.000000331 -0.000001350 25 6 -0.000000251 0.000000095 0.000004996 26 6 0.000000272 -0.000001115 -0.000001700 27 6 -0.000000095 0.000001326 -0.000000814 28 6 0.000000249 -0.000000257 -0.000001722 29 6 -0.000000199 0.000002127 -0.000000601 30 6 -0.000000184 0.000001250 -0.000000801 31 6 -0.000000327 0.000002030 -0.000000768 32 1 0.000000354 -0.000001436 -0.000002030 33 1 0.000000125 -0.000001413 0.000001631 34 1 0.000000317 -0.000002603 0.000000906 35 1 -0.000000169 0.000001998 -0.000002412 36 1 -0.000000069 0.000001478 -0.000002806 37 1 0.000000157 0.000000651 -0.000004059 38 1 -0.000000338 0.000001566 0.000001807 39 1 -0.000000497 0.000002906 0.000000660 40 1 0.000000297 -0.000001610 -0.000000253 41 1 -0.000000595 0.000003477 0.000000692 42 1 0.000000276 -0.000003196 0.000003230 43 1 0.000000698 -0.000003742 -0.000001886 44 1 -0.000000557 0.000001043 0.000006067 45 1 0.000000506 -0.000002405 -0.000002112 46 1 -0.000000299 0.000001964 -0.000000571 47 1 0.000000228 -0.000000987 -0.000001780 48 1 -0.000000503 0.000003374 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001656 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 0.000000040 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= -4.64D-11 DEPred=-4.71D-11 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.48678301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243792D-03 Quartic linear search produced a step of -0.13392. Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 -0.00000 0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 0.00000 -0.00000 2.92476 R18 2.89470 0.00000 -0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 -0.00000 -0.00000 2.84863 R21 2.06942 -0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 -0.00000 0.00000 0.00000 2.04313 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64795 0.00000 -0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 -0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 -0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 -0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 -0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 -0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 -0.00000 -0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 -0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 -0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 -0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 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-0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 -0.00000 -0.00000 3.13389 D120 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.394731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755236 -1.554416 2.612620 2 9 0 -3.554102 -0.918741 1.742612 3 9 0 -6.940548 -0.985279 -1.485636 4 8 0 -0.784114 0.303299 -1.225333 5 7 0 -2.199460 2.004271 0.782232 6 7 0 1.568148 -1.038738 0.239120 7 7 0 -1.991278 2.741562 -0.328092 8 7 0 -3.824347 3.467288 0.764401 9 7 0 8.693690 0.786816 -1.728491 10 6 0 -1.506138 -0.181089 -0.119024 11 6 0 -0.868132 -1.540064 0.288636 12 6 0 -1.384154 0.833182 1.043645 13 6 0 -2.976525 -0.398002 -0.489638 14 6 0 -0.782425 -2.491882 -0.907140 15 6 0 0.497501 -1.352356 0.898681 16 6 0 -3.934369 -0.761363 0.455056 17 6 0 -3.421658 -0.240916 -1.802847 18 6 0 2.667398 -0.934175 1.067760 19 6 0 -5.270292 -0.964679 0.156698 20 6 0 -4.753944 -0.436106 -2.156022 21 6 0 -3.301361 2.439527 1.411853 22 6 0 2.413735 -1.176039 2.390432 23 6 0 -5.653381 -0.794677 -1.165162 24 6 0 3.971995 -0.574263 0.481013 25 6 0 -2.989388 3.607821 -0.294038 26 6 0 5.156444 -0.667327 1.223901 27 6 0 4.031432 -0.129765 -0.846017 28 6 0 6.373271 -0.316122 0.661457 29 6 0 5.243941 0.222439 -1.419606 30 6 0 6.418295 0.131050 -0.664585 31 6 0 7.678711 0.494303 -1.254001 32 1 0 -1.521196 -1.971804 1.054355 33 1 0 -0.339197 1.142131 1.125798 34 1 0 -1.713610 0.407253 1.991250 35 1 0 -0.121854 -2.073031 -1.666949 36 1 0 -1.771677 -2.650002 -1.342617 37 1 0 -0.383979 -3.456960 -0.587158 38 1 0 -1.023636 1.239213 -1.344012 39 1 0 -2.696366 0.033114 -2.559918 40 1 0 -5.980225 -1.242327 0.925506 41 1 0 -5.096638 -0.315159 -3.176435 42 1 0 -3.668936 1.986826 2.322293 43 1 0 3.092686 -1.145373 3.229623 44 1 0 -3.111376 4.364556 -1.055537 45 1 0 5.134150 -1.028172 2.246430 46 1 0 3.113981 -0.062391 -1.418641 47 1 0 7.288010 -0.391290 1.238434 48 1 0 5.287281 0.568673 -2.446129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442003 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533276 4.239683 6.295225 0.000000 5 N 4.974414 3.361753 6.046366 2.987780 0.000000 6 N 2.561299 5.339694 8.681909 3.078770 4.873370 7 N 5.886132 4.486429 6.302739 2.864858 1.348984 8 N 7.043154 4.501909 5.882068 4.817976 2.186550 9 N 9.345891 12.843905 15.736222 9.503458 11.244849 10 C 3.802857 2.864258 5.661021 1.407079 2.463485 11 C 2.834860 3.116813 6.350596 2.386870 3.818164 12 C 3.569216 2.875146 6.370053 2.406052 1.450692 13 C 4.988721 2.363833 4.129211 2.416554 2.827083 14 C 3.953727 4.144654 6.366081 2.813234 5.007730 15 C 1.744948 4.161218 7.819481 2.982477 4.307447 16 C 5.222682 1.351728 3.585183 3.725765 3.281110 17 C 6.218366 3.612100 3.610718 2.754329 3.635556 18 C 2.535282 6.258013 9.941582 4.324645 5.692301 19 C 6.533477 2.337207 2.342529 4.862466 4.316939 20 C 7.371678 4.107543 2.352072 4.143966 4.595016 21 C 5.818024 3.383969 5.776540 4.225489 1.341662 22 C 1.715563 6.008407 10.127334 5.048607 5.829429 23 C 7.477915 3.588525 1.340086 4.991887 4.853455 24 C 3.981456 7.638877 11.095956 5.128578 6.695254 25 C 7.008535 4.995659 6.174798 4.080491 2.086557 26 C 4.699586 8.729599 12.400803 6.498546 7.838484 27 C 4.972451 8.053808 11.023854 4.849836 6.784491 28 C 6.074762 10.004239 13.502428 7.427774 8.882034 29 C 6.290035 9.418465 12.244375 6.031727 7.964122 30 C 6.756561 10.312389 13.430525 7.226258 8.936887 31 C 8.190392 11.711211 14.695766 8.465029 10.198260 32 H 2.790080 2.390679 6.065819 3.303992 4.042680 33 H 3.267995 3.868238 7.411025 2.535628 2.078918 34 H 3.213945 2.281994 6.430301 3.349803 2.061126 35 H 4.399201 4.973713 6.907290 2.506104 5.190311 36 H 4.819698 3.961432 5.432218 3.116252 5.134222 37 H 3.893079 4.681887 7.064351 3.834961 5.915762 38 H 5.159815 4.537320 6.322837 0.973340 2.547310 39 H 6.417862 4.489265 4.494917 2.347515 3.911821 40 H 6.950553 2.580395 2.608045 5.832207 4.985490 41 H 8.324263 5.190448 2.589954 4.773589 5.426274 42 H 5.674326 2.965052 5.834138 4.872588 2.128720 43 H 2.451874 6.814863 11.087159 6.080697 6.626974 44 H 7.964942 5.994904 6.593047 4.683886 3.127289 45 H 4.425598 8.703536 12.638373 6.989406 8.069784 46 H 4.903151 7.429010 10.097017 3.919980 6.111267 47 H 6.776311 10.866637 14.499146 8.468281 9.795862 48 H 7.116030 9.895858 12.363539 6.198597 8.278559 6 7 8 9 10 6 N 0.000000 7 N 5.223209 0.000000 8 N 7.046928 2.253966 0.000000 9 N 7.614295 10.952200 13.042266 0.000000 10 C 3.211707 2.970010 4.411938 10.371293 0.000000 11 C 2.487817 4.469242 5.834307 10.045477 1.555651 12 C 3.587121 2.427380 3.601532 10.452264 1.547717 13 C 4.647115 3.294490 4.151131 11.795442 1.531810 14 C 2.991777 5.402366 6.896307 10.060876 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513734 4.081594 4.241379 12.908626 2.561756 17 C 5.450166 3.621610 4.528101 12.159088 2.551089 18 C 1.380554 6.096122 7.849055 6.862727 4.403862 19 C 6.839337 4.972240 4.701318 14.199101 3.854723 20 C 6.787394 4.590340 4.962813 13.509892 3.842218 21 C 6.098012 2.198852 1.322498 12.508975 3.526194 22 C 2.315602 6.491695 7.944692 7.762484 4.759485 23 C 7.360846 5.159135 5.023239 14.444961 4.320940 24 C 2.460231 6.870952 8.786206 5.387842 5.524905 25 C 6.530383 1.322040 1.355434 12.104133 4.072653 26 C 3.739467 8.069643 9.897515 4.831486 6.813948 27 C 2.841043 6.692219 8.788943 4.832755 5.585323 28 C 4.877474 8.960710 10.877326 3.508941 7.919121 29 C 4.225328 7.738591 9.875869 3.509230 6.886067 30 C 5.070406 8.811863 10.866656 2.596025 7.949321 31 C 6.474458 9.970765 12.051263 1.157967 9.279320 32 H 3.328553 4.934364 5.913739 10.940663 2.140959 33 H 3.029909 2.720542 4.205145 9.479781 2.159223 34 H 3.991338 3.302339 3.914612 11.058590 2.200557 35 H 2.749358 5.335503 7.093311 9.268027 2.809228 36 H 4.031438 5.490578 6.787800 11.022001 2.768252 37 H 3.215794 6.408759 7.849080 10.085452 3.494241 38 H 3.796408 2.055596 4.153759 9.735446 1.936663 39 H 5.212443 3.579649 4.910906 11.445205 2.724057 40 H 7.582249 5.775342 5.182108 15.049415 4.715371 41 H 7.523892 5.205753 5.608550 13.909854 4.717778 42 H 6.396928 3.226252 2.154750 13.064585 3.916322 43 H 3.358377 7.322042 8.671754 7.725768 5.769963 44 H 7.264274 2.101882 2.150719 12.353650 4.910880 45 H 4.092160 8.462315 10.132139 5.636000 7.099742 46 H 2.468001 5.925801 8.084845 5.652460 4.800895 47 H 5.842486 9.918364 11.772757 3.488052 8.900782 48 H 4.860688 7.885743 10.086191 3.488010 7.219980 11 12 13 14 15 11 C 0.000000 12 C 2.543347 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901756 3.061489 0.000000 15 C 1.507429 2.887597 3.860969 2.489523 0.000000 16 C 3.167946 3.064736 1.393537 3.845131 4.493056 17 C 3.547194 3.661642 1.395470 3.582554 4.888084 18 C 3.670709 4.420318 5.879357 4.269422 2.216284 19 C 4.441564 4.372762 2.449539 4.858503 5.828230 20 C 4.721718 4.817100 2.436700 4.643155 6.143973 21 C 4.797851 2.528162 3.431146 6.003463 5.391946 22 C 3.914168 4.502751 6.160767 4.777119 2.434822 23 C 5.056456 5.074944 2.789130 5.164620 6.511821 24 C 4.939293 5.566489 7.018202 5.311191 3.584966 25 C 5.598210 3.473441 4.010616 6.515593 6.179347 26 C 6.158889 6.712932 8.315885 6.568143 4.720253 27 C 5.223228 5.816070 7.022138 5.362514 4.126423 28 C 7.353567 7.851409 9.420743 7.641886 5.971158 29 C 6.586497 7.097342 8.296135 6.629272 5.512089 30 C 7.536131 8.018058 9.411331 7.667397 6.300801 31 C 8.920028 9.355722 10.719818 8.979334 7.721008 32 H 1.095088 2.808353 2.641732 2.159567 2.117331 33 H 2.859157 1.092765 3.455017 4.187522 2.640854 34 H 2.721355 1.089914 2.897964 4.203898 3.029677 35 H 2.159930 4.169749 3.512966 1.090458 2.735952 36 H 2.170102 4.239929 2.692719 1.092365 3.443323 37 H 2.162385 4.697360 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764321 3.749635 39 H 3.732504 3.917611 2.133168 3.573576 4.907364 40 H 5.160208 5.044359 3.426038 5.651292 6.478716 41 H 5.602444 5.736751 3.423540 5.338563 6.998339 42 H 4.941580 2.861129 3.751505 6.230570 5.525939 43 H 4.949067 5.360530 7.157289 5.826009 3.494441 44 H 6.457824 4.456508 4.797956 7.242705 7.037474 45 H 6.334222 6.884738 8.582903 6.862456 4.839425 46 H 4.577722 5.205586 6.170084 4.620178 3.725582 47 H 8.291227 8.760349 10.408984 8.610917 6.866592 48 H 7.057961 7.533694 8.547093 6.969707 6.149805 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632390 6.767392 0.000000 19 C 1.383851 2.789462 7.989861 0.000000 20 C 2.755944 1.392055 8.106612 2.427897 0.000000 21 C 3.400273 4.187307 6.864864 4.128041 4.807182 22 C 6.649516 7.246368 1.368322 8.004905 8.520175 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908621 7.745531 1.475054 9.256213 9.116747 25 C 4.532538 4.156457 7.381290 5.129663 4.788945 26 C 9.123753 9.106419 2.508175 10.485427 10.473450 27 C 8.096030 7.515081 2.483990 9.392795 8.887789 28 C 10.319317 10.100450 3.778964 11.672531 11.479003 29 C 9.419321 8.686437 3.763419 10.697808 10.046577 30 C 10.451204 9.912552 4.266726 11.768526 11.285610 31 C 11.805135 11.138221 5.704768 13.107074 12.500009 32 H 2.765453 3.843349 4.315226 3.984445 4.807863 33 H 4.122917 4.471168 3.654316 5.449174 5.722864 34 H 2.942334 4.211024 4.673916 4.230575 5.211023 35 H 4.556167 3.776747 4.068852 5.573199 4.937102 36 H 3.387599 2.956002 5.334732 4.162760 3.802221 37 H 4.577961 4.587846 4.291166 5.535417 5.539268 38 H 3.963751 2.855140 4.915688 5.014316 4.169084 39 H 3.354686 1.083650 6.547187 3.873072 2.148703 40 H 2.153642 3.872079 8.654281 1.082662 3.413147 41 H 3.838971 2.167445 8.869985 3.400267 1.083194 42 H 3.333102 4.694758 7.089092 3.995688 5.206068 43 H 7.564734 8.281333 2.213397 8.911505 9.543472 44 H 5.406871 4.676015 8.122756 5.876324 5.191864 45 H 9.247607 9.498329 2.735500 10.612418 10.840043 46 H 7.326565 6.549356 2.672384 8.578570 7.911235 47 H 11.255773 11.134136 4.655524 12.617839 12.511315 48 H 9.758315 8.770112 4.633547 10.981267 10.095541 21 22 23 24 25 21 C 0.000000 22 C 6.833174 0.000000 23 C 4.757424 8.824174 0.000000 24 C 7.927870 2.536965 9.767618 0.000000 25 C 2.091005 7.699704 5.218976 8.157904 0.000000 26 C 9.012344 3.023580 11.071413 1.401236 9.323927 27 C 8.091298 3.766462 9.712856 1.400757 7.972838 28 C 10.087379 4.405308 12.173986 2.421843 10.196553 29 C 9.271183 4.947949 10.947644 2.421762 8.973039 30 C 10.203548 5.203663 12.117464 2.791818 10.036421 31 C 11.465281 6.617545 13.394553 4.229876 11.154544 32 H 4.770392 4.231079 4.835994 5.697104 5.925029 33 H 3.246457 3.814688 6.102481 4.684884 3.888326 34 H 2.643255 4.438596 5.189352 5.964084 4.134463 35 H 6.320718 4.867869 5.699454 4.860006 6.509971 36 H 5.985846 5.798784 4.305967 6.373703 6.460858 37 H 6.875735 4.679300 5.931984 5.331552 7.535596 38 H 3.771416 5.620946 5.059965 5.619230 3.252219 39 H 4.683141 7.216727 3.372613 7.354129 4.242476 40 H 4.579181 8.521089 2.162894 9.984517 5.827206 41 H 5.644795 9.388122 2.141289 9.781829 5.304573 42 H 1.081180 6.856183 4.882328 8.266397 3.151920 43 H 7.552460 1.079888 9.794428 2.941804 8.485321 44 H 3.135258 8.549839 5.752521 8.770808 1.080467 45 H 9.158564 2.728233 11.316550 2.161789 9.692176 46 H 7.444992 4.029838 8.801542 2.146367 7.210153 47 H 10.962590 5.069663 13.168888 3.406335 11.134014 48 H 9.599422 5.890128 11.099446 3.406529 9.075856 26 27 28 29 30 26 C 0.000000 27 C 2.416441 0.000000 28 C 1.385769 2.791311 0.000000 29 C 2.790604 1.386806 2.428221 0.000000 30 C 2.407499 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805975 6.151114 8.075783 7.530091 8.391203 33 H 5.786695 4.960662 6.884718 6.204542 7.063388 34 H 6.995798 6.429928 8.227349 7.750846 8.559067 35 H 6.180086 4.658326 7.120032 5.841415 6.973971 36 H 7.649632 6.346202 8.706520 7.581276 8.675807 37 H 6.462065 5.534717 7.555418 6.775281 7.690952 38 H 6.958625 5.260781 7.820179 6.349966 7.554600 39 H 8.744972 6.944585 9.631072 8.024004 9.310152 40 H 11.155495 10.227872 12.390982 11.559714 12.575288 41 H 11.163006 9.422680 12.094968 10.502526 11.794159 42 H 9.281074 8.591496 10.435893 9.826202 10.682583 43 H 2.917284 4.303899 4.247985 5.302277 5.277669 44 H 9.943468 8.441714 10.715193 9.332793 10.435040 45 H 1.084560 3.403872 2.134145 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149414 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388681 3.331489 0.000000 34 H 9.937551 2.564120 1.782712 0.000000 35 H 8.222563 3.061683 4.264263 4.697651 0.000000 36 H 9.960137 2.503631 4.746087 4.523809 1.777639 37 H 9.003562 2.488678 4.907938 4.832003 1.774801 38 H 8.734634 4.038609 2.564731 3.506023 3.447965 39 H 10.467107 4.296939 4.513388 4.671073 3.444031 40 H 13.940325 4.520141 6.127557 4.696907 6.459985 41 H 12.944517 5.781682 6.577702 6.218660 5.487908 42 H 11.991104 4.678803 3.637619 2.535338 6.706585 43 H 6.619898 5.167465 4.629965 5.200452 5.930451 44 H 11.464913 6.865113 4.777785 5.186223 7.124156 45 H 4.587563 6.826794 5.993626 7.001241 6.635650 46 H 4.601497 5.589852 4.455276 5.929044 3.817717 47 H 2.673790 8.951761 7.780639 9.068272 8.134838 48 H 2.673132 8.066150 6.689153 8.290287 6.069964 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960501 4.799587 0.000000 39 H 3.088039 4.628124 2.393978 0.000000 40 H 4.983755 6.205701 5.989702 4.955669 0.000000 41 H 4.457550 6.227714 4.728975 2.502538 4.297242 42 H 6.207361 6.992185 4.582393 5.347791 4.209572 43 H 6.843341 5.656718 6.599129 8.271684 9.361414 44 H 7.147114 8.296637 3.769568 4.603997 6.602421 45 H 7.949970 6.661680 7.480015 9.249015 11.194643 46 H 5.529120 4.944714 4.338158 5.922142 9.465298 47 H 9.687183 8.461119 8.854999 10.690901 13.299182 48 H 7.836230 7.198937 6.441425 8.002399 11.899762 41 42 43 44 45 41 H 0.000000 42 H 6.129721 0.000000 43 H 10.430335 7.506894 0.000000 44 H 5.508104 4.168238 9.338753 0.000000 45 H 11.601072 9.305390 2.268916 10.391015 0.000000 46 H 8.400476 8.012605 4.772805 7.647534 4.294946 47 H 13.148246 11.264317 4.704702 11.663087 2.461867 48 H 10.447023 10.245137 6.322054 9.320940 4.959180 46 47 48 46 H 0.000000 47 H 4.958905 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893959 0.0617848 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9873957436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2527 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1472 492. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 A.U. after 2 cycles NFock= 2 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 0.000000594 -0.000003215 -0.000001866 2 9 0.000000428 -0.000002437 -0.000000306 3 9 -0.000000209 0.000001279 0.000000227 4 8 -0.000000249 0.000001407 0.000000635 5 7 -0.000000073 -0.000001209 0.000002947 6 7 0.000000024 -0.000000183 -0.000001383 7 7 -0.000000241 0.000000359 0.000003854 8 7 -0.000000090 -0.000001311 0.000005072 9 7 -0.000000379 0.000002781 -0.000000582 10 6 0.000000013 0.000000020 0.000000154 11 6 0.000000194 -0.000000425 -0.000001553 12 6 0.000000195 -0.000001448 0.000001398 13 6 -0.000000044 0.000000348 0.000000294 14 6 0.000000012 0.000001076 -0.000002766 15 6 0.000000338 -0.000001049 -0.000001812 16 6 0.000000152 -0.000000859 -0.000000113 17 6 -0.000000369 0.000001915 0.000000409 18 6 0.000000329 -0.000001136 -0.000001586 19 6 0.000000022 -0.000000611 -0.000000139 20 6 -0.000000367 0.000002264 0.000000484 21 6 0.000000037 -0.000001909 0.000003792 22 6 0.000000528 -0.000002751 -0.000001810 23 6 -0.000000153 0.000000965 0.000000292 24 6 0.000000059 -0.000000308 -0.000001368 25 6 -0.000000325 0.000000042 0.000005049 26 6 0.000000302 -0.000001125 -0.000001679 27 6 -0.000000136 0.000001306 -0.000000807 28 6 0.000000200 -0.000000236 -0.000001629 29 6 -0.000000197 0.000002076 -0.000000593 30 6 -0.000000129 0.000001286 -0.000000912 31 6 -0.000000395 0.000002034 -0.000000715 32 1 0.000000329 -0.000001438 -0.000002015 33 1 0.000000118 -0.000001414 0.000001589 34 1 0.000000324 -0.000002599 0.000000938 35 1 -0.000000167 0.000002001 -0.000002410 36 1 -0.000000068 0.000001483 -0.000002802 37 1 0.000000151 0.000000663 -0.000004051 38 1 -0.000000343 0.000001554 0.000001825 39 1 -0.000000499 0.000002897 0.000000660 40 1 0.000000287 -0.000001604 -0.000000263 41 1 -0.000000582 0.000003481 0.000000704 42 1 0.000000280 -0.000003183 0.000003241 43 1 0.000000715 -0.000003742 -0.000001857 44 1 -0.000000541 0.000001021 0.000006053 45 1 0.000000492 -0.000002353 -0.000002090 46 1 -0.000000275 0.000001901 -0.000000577 47 1 0.000000227 -0.000000940 -0.000001738 48 1 -0.000000518 0.000003325 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006053 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000054 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= 1.91D-11 DEPred=-3.39D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-8.19270389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 0.00000 0.00000 0.00000 0.00000 2.55440 R4 2.53239 -0.00000 0.00000 -0.00000 -0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 0.00000 0.00000 0.00000 0.00000 2.54921 R8 2.74141 0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 0.00000 0.00000 0.00000 0.00000 2.53537 R10 2.44912 -0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 -0.00000 0.00000 -0.00000 -0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 -0.00000 0.00000 -0.00000 -0.00000 2.49916 R14 2.56140 0.00000 0.00000 -0.00000 -0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 -0.00000 -0.00000 2.93975 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 0.00000 0.00000 2.89269 R20 2.84863 -0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 -0.00000 0.00000 -0.00000 -0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 0.00000 0.00000 2.63340 R25 2.63706 0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 0.00000 0.00000 2.04780 R32 2.58575 0.00000 0.00000 0.00000 0.00000 2.58575 R33 2.78745 -0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 -0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 -0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 -0.00000 -0.00000 2.61805 R37 2.04694 -0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 -0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 -0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 0.00000 0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 -0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 -0.00000 -0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 -0.00000 0.00000 -0.00000 -0.00000 1.79303 A8 1.79186 0.00000 0.00000 0.00000 0.00000 1.79186 A9 1.87163 -0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 -0.00000 0.00000 -0.00000 -0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 0.00000 0.00000 1.88219 A21 1.92769 -0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 -0.00000 0.00000 0.00000 0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 -0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 0.00000 0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 -0.00000 -0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 -0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 -0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 -0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 -0.00000 0.00000 -0.00000 -0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 0.00000 0.00000 0.00000 0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 0.00000 0.00000 0.00000 0.00000 2.00121 A67 2.12469 -0.00000 0.00000 -0.00000 -0.00000 2.12469 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12639 -0.00000 0.00000 0.00001 0.00001 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 -0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02888 -0.00000 0.00000 -0.00001 -0.00001 3.02886 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00001 -0.00001 -1.02038 D11 1.05646 -0.00000 0.00000 -0.00001 -0.00001 1.05646 D12 3.12623 0.00000 0.00000 -0.00001 -0.00001 3.12622 D13 1.96553 -0.00000 0.00000 -0.00002 -0.00002 1.96551 D14 -2.24082 -0.00000 0.00000 -0.00002 -0.00002 -2.24084 D15 -0.17106 0.00000 0.00000 -0.00002 -0.00002 -0.17108 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01893 0.00000 0.00000 0.00001 0.00001 -3.01891 D19 0.12949 -0.00000 0.00000 0.00001 0.00001 0.12950 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 -0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 0.00000 0.00000 -0.92496 D31 1.22748 0.00000 0.00000 0.00000 0.00000 1.22748 D32 -3.00604 -0.00000 0.00000 0.00000 0.00000 -3.00604 D33 -2.99101 -0.00000 0.00000 0.00000 0.00000 -2.99101 D34 -0.83857 -0.00000 0.00000 0.00000 0.00000 -0.83857 D35 1.21110 -0.00000 0.00000 0.00000 0.00000 1.21110 D36 1.16897 0.00000 0.00000 0.00000 0.00000 1.16897 D37 -2.96178 0.00000 0.00000 0.00000 0.00000 -2.96178 D38 -0.91211 0.00000 0.00000 0.00000 0.00000 -0.91211 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 -0.00000 0.00000 0.00000 0.00000 -2.90026 D42 -2.94435 0.00000 0.00000 0.00000 0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 0.00000 0.00000 1.25839 D44 -0.85261 -0.00000 0.00000 0.00000 0.00000 -0.85261 D45 -0.83184 0.00000 0.00000 0.00000 0.00000 -0.83184 D46 -2.91228 0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 0.00000 0.00000 0.00000 0.00000 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10202 D50 1.18382 -0.00000 0.00000 0.00000 0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20834 0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10698 -0.00000 0.00000 0.00000 0.00000 1.10698 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 -0.00000 0.00000 0.00000 0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06128 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D61 1.05449 -0.00000 0.00000 0.00000 0.00000 1.05450 D62 -1.03827 -0.00000 0.00000 0.00000 0.00000 -1.03827 D63 1.86205 -0.00000 0.00000 -0.00000 -0.00000 1.86205 D64 -1.28187 -0.00000 0.00000 0.00000 0.00000 -1.28187 D65 -2.25745 -0.00000 0.00000 -0.00000 -0.00000 -2.25745 D66 0.88181 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0.00000 0.00000 -0.00722 D85 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D86 -3.12636 0.00000 0.00000 -0.00001 -0.00001 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95574 -0.00000 0.00000 -0.00009 -0.00009 -2.95583 D90 0.18596 -0.00000 0.00000 -0.00009 -0.00009 0.18587 D91 0.19430 -0.00000 0.00000 -0.00009 -0.00009 0.19421 D92 -2.94718 -0.00000 0.00000 -0.00009 -0.00009 -2.94727 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D98 -0.00081 -0.00000 0.00000 -0.00000 -0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13327 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02161 -0.00000 0.00000 -0.00001 -0.00001 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12009 -0.00000 0.00000 -0.00001 -0.00001 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13783 D109 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 0.00000 0.00000 0.00001 0.00001 3.12403 D112 -0.01091 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13389 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.667836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554443 2.612609 2 9 0 -3.554099 -0.918752 1.742607 3 9 0 -6.940550 -0.985243 -1.485636 4 8 0 -0.784111 0.303308 -1.225328 5 7 0 -2.199455 2.004263 0.782253 6 7 0 1.568148 -1.038744 0.239114 7 7 0 -1.991270 2.741566 -0.328064 8 7 0 -3.824358 3.467264 0.764418 9 7 0 8.693688 0.786822 -1.728492 10 6 0 -1.506136 -0.181089 -0.119023 11 6 0 -0.868132 -1.540068 0.288624 12 6 0 -1.384149 0.833173 1.043655 13 6 0 -2.976523 -0.397994 -0.489639 14 6 0 -0.782425 -2.491875 -0.907161 15 6 0 0.497501 -1.352367 0.898672 16 6 0 -3.934368 -0.761361 0.455054 17 6 0 -3.421658 -0.240893 -1.802845 18 6 0 2.667397 -0.934184 1.067755 19 6 0 -5.270292 -0.964668 0.156696 20 6 0 -4.753945 -0.436074 -2.156020 21 6 0 -3.301367 2.439502 1.411866 22 6 0 2.413734 -1.176060 2.390425 23 6 0 -5.653382 -0.794651 -1.165162 24 6 0 3.971995 -0.574268 0.481011 25 6 0 -2.989390 3.607814 -0.294012 26 6 0 5.156432 -0.667234 1.223931 27 6 0 4.031445 -0.129864 -0.846051 28 6 0 6.373258 -0.316027 0.661486 29 6 0 5.243954 0.222340 -1.419640 30 6 0 6.418295 0.131049 -0.664588 31 6 0 7.678709 0.494306 -1.254003 32 1 0 -1.521198 -1.971815 1.054339 33 1 0 -0.339191 1.142120 1.125807 34 1 0 -1.713601 0.407237 1.991257 35 1 0 -0.121851 -2.073018 -1.666965 36 1 0 -1.771676 -2.649987 -1.342642 37 1 0 -0.383984 -3.456957 -0.587188 38 1 0 -1.023630 1.239224 -1.343998 39 1 0 -2.696366 0.033141 -2.559914 40 1 0 -5.980225 -1.242320 0.925502 41 1 0 -5.096640 -0.315115 -3.176432 42 1 0 -3.668946 1.986790 2.322298 43 1 0 3.092683 -1.145407 3.229618 44 1 0 -3.111378 4.364555 -1.055505 45 1 0 5.134129 -1.027997 2.246487 46 1 0 3.114004 -0.062565 -1.418700 47 1 0 7.287986 -0.391117 1.238489 48 1 0 5.287303 0.568499 -2.446188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442000 0.000000 3 F 8.737546 4.679105 0.000000 4 O 4.533276 4.239683 6.295225 0.000000 5 N 4.974413 3.361750 6.046358 2.987779 0.000000 6 N 2.561298 5.339691 8.681910 3.078769 4.873368 7 N 5.886131 4.486429 6.302733 2.864859 1.348984 8 N 7.043154 4.501892 5.882024 4.817967 2.186550 9 N 9.345893 12.843901 15.736219 9.503454 11.244846 10 C 3.802856 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350598 2.386870 3.818164 12 C 3.569214 2.875146 6.370051 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827080 14 C 3.953727 4.144655 6.366088 2.813233 5.007729 15 C 1.744947 4.161216 7.819483 2.982477 4.307446 16 C 5.222681 1.351728 3.585182 3.725765 3.281106 17 C 6.218366 3.612100 3.610718 2.754329 3.635551 18 C 2.535283 6.258010 9.941583 4.324643 5.692296 19 C 6.533476 2.337208 2.342529 4.862465 4.316933 20 C 7.371678 4.107543 2.352072 4.143966 4.595010 21 C 5.818024 3.383953 5.776508 4.225482 1.341662 22 C 1.715563 6.008403 10.127333 5.048605 5.829423 23 C 7.477915 3.588525 1.340086 4.991887 4.853448 24 C 3.981457 7.638874 11.095956 5.128575 6.695249 25 C 7.008535 4.995650 6.174772 4.080486 2.086557 26 C 4.699585 8.729584 12.400800 6.498529 7.838433 27 C 4.972454 8.053817 11.023856 4.849853 6.784540 28 C 6.074762 10.004225 13.502424 7.427757 8.881989 29 C 6.290038 9.418473 12.244376 6.031739 7.964164 30 C 6.756563 10.312386 13.430523 7.226255 8.936883 31 C 8.190394 11.711208 14.695763 8.465024 10.198256 32 H 2.790081 2.390679 6.065820 3.303992 4.042680 33 H 3.267996 3.868239 7.411022 2.535626 2.078918 34 H 3.213941 2.281996 6.430302 3.349803 2.061126 35 H 4.399199 4.973715 6.907299 2.506104 5.190311 36 H 4.819700 3.961435 5.432225 3.116247 5.134220 37 H 3.893081 4.681887 7.064357 3.834960 5.915761 38 H 5.159813 4.537320 6.322836 0.973340 2.547310 39 H 6.417863 4.489265 4.494917 2.347515 3.911818 40 H 6.950552 2.580396 2.608045 5.832207 4.985484 41 H 8.324264 5.190448 2.589954 4.773589 5.426268 42 H 5.674327 2.965030 5.834101 4.872580 2.128720 43 H 2.451872 6.814858 11.087157 6.080696 6.626971 44 H 7.964941 5.994895 6.593019 4.683881 3.127289 45 H 4.425597 8.703513 12.638372 6.989381 8.069699 46 H 4.903156 7.429032 10.097022 3.920020 6.111367 47 H 6.776310 10.866617 14.499141 8.468257 9.795791 48 H 7.116035 9.895873 12.363541 6.198620 8.278634 6 7 8 9 10 6 N 0.000000 7 N 5.223207 0.000000 8 N 7.046926 2.253966 0.000000 9 N 7.614295 10.952194 13.042271 0.000000 10 C 3.211706 2.970010 4.411927 10.371289 0.000000 11 C 2.487817 4.469243 5.834297 10.045475 1.555651 12 C 3.587118 2.427380 3.601531 10.452260 1.547717 13 C 4.647115 3.294490 4.151108 11.795438 1.531810 14 C 2.991777 5.402366 6.896293 10.060872 2.546498 15 C 1.296017 4.945620 6.474978 8.868799 2.534198 16 C 5.513733 4.081592 4.241353 12.908622 2.561756 17 C 5.450167 3.621608 4.528071 12.159084 2.551089 18 C 1.380554 6.096116 7.849054 6.862728 4.403859 19 C 6.839337 4.972237 4.701283 14.199098 3.854723 20 C 6.787396 4.590336 4.962775 13.509888 3.842218 21 C 6.098010 2.198853 1.322498 12.508979 3.526184 22 C 2.315601 6.491689 7.944692 7.762487 4.759482 23 C 7.360847 5.159130 5.023198 14.444958 4.320940 24 C 2.460230 6.870945 8.786206 5.387843 5.524902 25 C 6.530381 1.322040 1.355434 12.104133 4.072647 26 C 3.739474 8.069588 9.897465 4.831486 6.813932 27 C 2.841034 6.692273 8.789003 4.832756 5.585337 28 C 4.877479 8.960659 10.877281 3.508941 7.919106 29 C 4.225322 7.738637 9.875926 3.509230 6.886077 30 C 5.070406 8.811857 10.866661 2.596025 7.949318 31 C 6.474458 9.970759 12.051268 1.157967 9.279316 32 H 3.328553 4.934365 5.913728 10.940663 2.140959 33 H 3.029907 2.720539 4.205149 9.479776 2.159223 34 H 3.991333 3.302339 3.914613 11.058584 2.200558 35 H 2.749356 5.335504 7.093300 9.268020 2.809228 36 H 4.031437 5.490576 6.787780 11.021995 2.768251 37 H 3.215797 6.408760 7.849067 10.085453 3.494241 38 H 3.796406 2.055597 4.153752 9.735439 1.936663 39 H 5.212444 3.579648 4.910881 11.445200 2.724058 40 H 7.582250 5.775338 5.182074 15.049413 4.715371 41 H 7.523895 5.205749 5.608510 13.909850 4.717778 42 H 6.396926 3.226252 2.154750 13.064591 3.916312 43 H 3.358377 7.322038 8.671759 7.725776 5.769960 44 H 7.264272 2.101882 2.150719 12.353650 4.910873 45 H 4.092174 8.462224 10.132048 5.635999 7.099719 46 H 2.467984 5.925914 8.084958 5.652460 4.800926 47 H 5.842493 9.918286 11.772682 3.488053 8.900760 48 H 4.860678 7.885828 10.086287 3.488010 7.219999 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901756 3.061491 0.000000 15 C 1.507429 2.887597 3.860969 2.489523 0.000000 16 C 3.167947 3.064736 1.393538 3.845134 4.493056 17 C 3.547195 3.661642 1.395470 3.582557 4.888085 18 C 3.670709 4.420312 5.879355 4.269423 2.216284 19 C 4.441566 4.372761 2.449539 4.858508 5.828231 20 C 4.721720 4.817098 2.436700 4.643160 6.143975 21 C 4.797842 2.528162 3.431127 6.003452 5.391943 22 C 3.914168 4.502745 6.160764 4.777120 2.434822 23 C 5.056458 5.074942 2.789130 5.164625 6.511822 24 C 4.939292 5.566483 7.018200 5.311191 3.584967 25 C 5.598205 3.473440 4.010603 6.515585 6.179345 26 C 6.158896 6.712892 8.315874 6.568173 4.720258 27 C 5.223218 5.816105 7.022146 5.362478 4.126418 28 C 7.353572 7.851374 9.420733 7.641909 5.971162 29 C 6.586489 7.097371 8.296141 6.629241 5.512085 30 C 7.536130 8.018054 9.411328 7.667394 6.300801 31 C 8.920026 9.355718 10.719815 8.979330 7.721008 32 H 1.095088 2.808354 2.641732 2.159567 2.117331 33 H 2.859159 1.092764 3.455016 4.187521 2.640855 34 H 2.721355 1.089914 2.897967 4.203899 3.029674 35 H 2.159930 4.169748 3.512969 1.090458 2.735951 36 H 2.170102 4.239928 2.692720 1.092365 3.443323 37 H 2.162385 4.697361 4.010989 1.092027 2.722883 38 H 3.227089 2.448620 2.687788 3.764320 3.749634 39 H 3.732506 3.917611 2.133168 3.573579 4.907366 40 H 5.160210 5.044358 3.426038 5.651298 6.478717 41 H 5.602447 5.736749 3.423540 5.338569 6.998341 42 H 4.941570 2.861129 3.751484 6.230557 5.525936 43 H 4.949066 5.360526 7.157287 5.826010 3.494440 44 H 6.457818 4.456507 4.797943 7.242696 7.037473 45 H 6.334239 6.884672 8.582888 6.862511 4.839436 46 H 4.577704 5.205661 6.170104 4.620105 3.725572 47 H 8.291236 8.760295 10.408968 8.610955 6.866598 48 H 7.057948 7.533745 8.547105 6.969655 6.149798 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632389 6.767392 0.000000 19 C 1.383851 2.789462 7.989860 0.000000 20 C 2.755944 1.392056 8.106613 2.427897 0.000000 21 C 3.400250 4.187285 6.864862 4.128013 4.807154 22 C 6.649513 7.246367 1.368322 8.004903 8.520174 23 C 2.362461 2.386186 8.616308 1.386713 1.385411 24 C 7.908619 7.745530 1.475054 9.256212 9.116746 25 C 4.532524 4.156438 7.381287 5.129643 4.788921 26 C 9.123742 9.106413 2.508176 10.485419 10.473446 27 C 8.096038 7.515086 2.483991 9.392800 8.887793 28 C 10.319307 10.100443 3.778965 11.672523 11.478998 29 C 9.419328 8.686440 3.763419 10.697812 10.046579 30 C 10.451202 9.912549 4.266728 11.768524 11.285608 31 C 11.805132 11.138218 5.704769 13.107071 12.500006 32 H 2.765453 3.843349 4.315227 3.984447 4.807865 33 H 4.122917 4.471166 3.654310 5.449173 5.722861 34 H 2.942337 4.211026 4.673908 4.230577 5.211025 35 H 4.556171 3.776754 4.068851 5.573205 4.937110 36 H 3.387603 2.956004 5.334732 4.162766 3.802226 37 H 4.577962 4.587848 4.291171 5.535420 5.539272 38 H 3.963751 2.855140 4.915683 5.014315 4.169083 39 H 3.354686 1.083650 6.547187 3.873073 2.148704 40 H 2.153642 3.872079 8.654280 1.082662 3.413147 41 H 3.838971 2.167445 8.869986 3.400267 1.083194 42 H 3.333073 4.694734 7.089091 3.995653 5.206038 43 H 7.564730 8.281332 2.213398 8.911502 9.543471 44 H 5.406858 4.675996 8.122753 5.876304 5.191839 45 H 9.247593 9.498321 2.735503 10.612408 10.840040 46 H 7.326582 6.549369 2.672384 8.578582 7.911243 47 H 11.255758 11.134125 4.655525 12.617828 12.511308 48 H 9.758327 8.770119 4.633547 10.981275 10.095545 21 22 23 24 25 21 C 0.000000 22 C 6.833173 0.000000 23 C 4.757394 8.824173 0.000000 24 C 7.927869 2.536966 9.767617 0.000000 25 C 2.091005 7.699701 5.218952 8.157901 0.000000 26 C 9.012297 3.023575 11.071408 1.401236 9.323872 27 C 8.091351 3.766469 9.712860 1.400757 7.972898 28 C 10.087338 4.405306 12.173980 2.421843 10.196503 29 C 9.271232 4.947955 10.947646 2.421763 8.973094 30 C 10.203551 5.203667 12.117462 2.791818 10.036421 31 C 11.465284 6.617549 13.394550 4.229876 11.154544 32 H 4.770383 4.231080 4.835995 5.697105 5.925023 33 H 3.246463 3.814684 6.102479 4.684877 3.888327 34 H 2.643256 4.438587 5.189354 5.964076 4.134464 35 H 6.320709 4.867868 5.699462 4.860003 6.509964 36 H 5.985831 5.798785 4.305974 6.373702 6.460846 37 H 6.875724 4.679305 5.931989 5.331557 7.535588 38 H 3.771411 5.620942 5.059964 5.619224 3.252215 39 H 4.683123 7.216726 3.372613 7.354128 4.242460 40 H 4.579153 8.521088 2.162894 9.984516 5.827187 41 H 5.644767 9.388122 2.141289 9.781830 5.304547 42 H 1.081180 6.856183 4.882292 8.266398 3.151920 43 H 7.552462 1.079888 9.794426 2.941807 8.485322 44 H 3.135258 8.549837 5.752496 8.770806 1.080467 45 H 9.158480 2.728222 11.316546 2.161789 9.692081 46 H 7.445094 4.029849 8.801550 2.146367 7.210271 47 H 10.962521 5.069658 13.168880 3.406335 11.133933 48 H 9.599504 5.890137 11.099450 3.406530 9.075953 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805985 6.151105 8.075791 7.530083 8.391202 33 H 5.786645 4.960708 6.884675 6.204579 7.063384 34 H 6.995758 6.429957 8.227314 7.750869 8.559061 35 H 6.180112 4.658285 7.120053 5.841378 6.973965 36 H 7.649659 6.346167 8.706541 7.581244 8.675802 37 H 6.462114 5.534669 7.555458 6.775240 7.690954 38 H 6.958592 5.260811 7.820149 6.349991 7.554594 39 H 8.744966 6.944590 9.631065 8.024007 9.310149 40 H 11.155488 10.227878 12.390975 11.559719 12.575286 41 H 11.163004 9.422682 12.094965 10.502526 11.794157 42 H 9.281031 8.591547 10.435857 9.826249 10.682588 43 H 2.917274 4.303914 4.247981 5.302291 5.277676 44 H 9.943410 8.441777 10.715140 9.332851 10.435040 45 H 1.084560 3.403872 2.134144 3.875034 3.386270 46 H 3.394206 1.083584 3.874810 2.148920 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800433 0.000000 33 H 8.388676 3.331492 0.000000 34 H 9.937545 2.564122 1.782712 0.000000 35 H 8.222557 3.061683 4.264262 4.697651 0.000000 36 H 9.960132 2.503632 4.746086 4.523812 1.777639 37 H 9.003563 2.488677 4.907940 4.832004 1.774801 38 H 8.734627 4.038609 2.564727 3.506022 3.447965 39 H 10.467103 4.296940 4.513385 4.671074 3.444037 40 H 13.940323 4.520143 6.127556 4.696909 6.459991 41 H 12.944514 5.781683 6.577698 6.218662 5.487917 42 H 11.991110 4.678792 3.637627 2.535340 6.706574 43 H 6.619905 5.167464 4.629964 5.200443 5.930449 44 H 11.464912 6.865107 4.777785 5.186223 7.124149 45 H 4.587562 6.826814 5.993544 7.001175 6.635700 46 H 4.601496 5.589834 4.455371 5.929105 3.817632 47 H 2.673790 8.951773 7.780575 9.068220 8.134872 48 H 2.673132 8.066136 6.689216 8.290331 6.069905 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960497 4.799586 0.000000 39 H 3.088038 4.628125 2.393978 0.000000 40 H 4.983762 6.205705 5.989702 4.955669 0.000000 41 H 4.457555 6.227719 4.728974 2.502538 4.297242 42 H 6.207344 6.992172 4.582388 5.347771 4.209537 43 H 6.843341 5.656721 6.599126 8.271683 9.361411 44 H 7.147100 8.296629 3.769564 4.603979 6.602402 45 H 7.950022 6.661767 7.479965 9.249008 11.194633 46 H 5.529051 4.944616 4.338231 5.922155 9.465310 47 H 9.687220 8.461182 8.854954 10.690891 13.299171 48 H 7.836176 7.198866 6.441472 8.002406 11.899771 41 42 43 44 45 41 H 0.000000 42 H 6.129691 0.000000 43 H 10.430334 7.506898 0.000000 44 H 5.508076 4.168238 9.338755 0.000000 45 H 11.601073 9.305311 2.268883 10.390917 0.000000 46 H 8.400481 8.012698 4.772825 7.647658 4.294946 47 H 13.148242 11.264255 4.704691 11.663002 2.461865 48 H 10.447023 10.245213 6.322073 9.321045 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893967 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9884129828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1310 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2629 2173. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000673 -0.000003078 -0.000001705 2 9 0.000000356 -0.000002428 -0.000000356 3 9 -0.000000301 0.000001263 0.000000162 4 8 -0.000000267 0.000001370 0.000000668 5 7 -0.000000312 -0.000001180 0.000002886 6 7 -0.000000175 -0.000000333 -0.000001446 7 7 -0.000000430 0.000000245 0.000003970 8 7 -0.000000126 -0.000001204 0.000005244 9 7 -0.000000431 0.000002769 -0.000000548 10 6 0.000000010 0.000000074 0.000000102 11 6 0.000000214 -0.000000535 -0.000001599 12 6 0.000000269 -0.000001377 0.000001352 13 6 -0.000000184 0.000000238 0.000000480 14 6 -0.000000007 0.000001088 -0.000002743 15 6 0.000000385 -0.000000989 -0.000002055 16 6 0.000000490 -0.000000817 -0.000000239 17 6 -0.000000416 0.000001949 0.000000439 18 6 0.000000497 -0.000001056 -0.000001319 19 6 -0.000000115 -0.000000624 -0.000000227 20 6 -0.000000198 0.000002302 0.000000403 21 6 0.000000255 -0.000001923 0.000003776 22 6 0.000000431 -0.000002784 -0.000001826 23 6 -0.000000131 0.000000907 0.000000505 24 6 0.000000157 -0.000000327 -0.000001319 25 6 -0.000000133 0.000000083 0.000004883 26 6 0.000000173 -0.000001149 -0.000001671 27 6 -0.000000152 0.000001321 -0.000000764 28 6 0.000000220 -0.000000321 -0.000001604 29 6 -0.000000308 0.000002165 -0.000000693 30 6 -0.000000150 0.000001263 -0.000000809 31 6 -0.000000171 0.000002066 -0.000000856 32 1 0.000000341 -0.000001442 -0.000002020 33 1 0.000000115 -0.000001403 0.000001650 34 1 0.000000303 -0.000002634 0.000000918 35 1 -0.000000182 0.000001989 -0.000002403 36 1 -0.000000070 0.000001474 -0.000002799 37 1 0.000000164 0.000000650 -0.000004056 38 1 -0.000000332 0.000001552 0.000001814 39 1 -0.000000519 0.000002900 0.000000657 40 1 0.000000307 -0.000001618 -0.000000243 41 1 -0.000000596 0.000003470 0.000000708 42 1 0.000000269 -0.000003200 0.000003206 43 1 0.000000694 -0.000003739 -0.000001915 44 1 -0.000000565 0.000001068 0.000006057 45 1 0.000000502 -0.000002399 -0.000002159 46 1 -0.000000307 0.000001971 -0.000000566 47 1 0.000000257 -0.000000997 -0.000001765 48 1 -0.000000502 0.000003379 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000057 Search for a local minimum. Step number 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= 1.73D-11 DEPred=-4.67D-11 R=-3.70D-01 Trust test=-3.70D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.73930352D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59421 0.40579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 0.00000 0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55440 -0.00000 -0.00000 0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 -0.00000 -0.00000 -0.00000 -0.00000 2.65899 R6 1.83935 0.00000 0.00000 0.00000 0.00000 1.83935 R7 2.54921 -0.00000 -0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 0.00000 0.00000 0.00000 0.00000 2.74141 R9 2.53537 -0.00000 -0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 -0.00000 -0.00000 -0.00000 -0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 -0.00000 -0.00000 -0.00000 2.49829 R13 2.49916 0.00000 0.00000 -0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 -0.00000 -0.00000 -0.00000 -0.00000 2.18824 R16 2.93975 0.00000 0.00000 0.00000 0.00000 2.93975 R17 2.92476 0.00000 -0.00000 -0.00000 -0.00000 2.92476 R18 2.89470 -0.00000 0.00000 0.00000 0.00000 2.89470 R19 2.89269 -0.00000 -0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 -0.00000 -0.00000 0.00000 -0.00000 2.84863 R21 2.06942 0.00000 -0.00000 -0.00000 -0.00000 2.06942 R22 2.06503 0.00000 0.00000 -0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63340 -0.00000 -0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 0.00000 0.00000 0.00000 0.00000 2.63706 R26 2.06067 -0.00000 -0.00000 -0.00000 -0.00000 2.06067 R27 2.06427 0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R29 2.61510 0.00000 0.00000 0.00000 0.00000 2.61510 R30 2.63060 -0.00000 -0.00000 -0.00000 -0.00000 2.63060 R31 2.04780 -0.00000 -0.00000 0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 -0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 -0.00000 0.00000 -0.00000 2.78745 R34 2.62051 -0.00000 -0.00000 -0.00000 -0.00000 2.62051 R35 2.04594 -0.00000 -0.00000 -0.00000 -0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 -0.00000 -0.00000 0.00000 0.00000 2.04694 R38 2.04313 -0.00000 -0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 -0.00000 -0.00000 -0.00000 2.64795 R41 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 0.00000 0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 0.00000 2.04952 R45 2.62068 0.00000 -0.00000 0.00000 -0.00000 2.62068 R46 2.04768 0.00000 0.00000 0.00000 0.00000 2.04768 R47 2.64587 -0.00000 -0.00000 -0.00000 -0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 0.00000 2.04867 R49 2.64394 0.00000 0.00000 0.00000 0.00000 2.64394 R50 2.04886 -0.00000 -0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 0.00000 0.00000 0.00000 0.00000 2.71754 A1 1.56083 0.00000 -0.00000 -0.00000 -0.00000 1.56083 A2 1.87613 0.00000 -0.00000 -0.00000 -0.00000 1.87613 A3 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A4 1.91314 -0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 0.00000 0.00000 0.00000 0.00000 2.26387 A6 1.95050 0.00000 -0.00000 0.00000 -0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 -0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 0.00000 0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 -0.00000 0.00000 -0.00000 1.92123 A13 1.91068 -0.00000 -0.00000 0.00000 -0.00000 1.91068 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94853 -0.00000 0.00000 -0.00000 -0.00000 1.94853 A17 1.85778 -0.00000 -0.00000 0.00000 -0.00000 1.85778 A18 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A19 1.91183 -0.00000 -0.00000 -0.00000 -0.00000 1.91183 A20 1.88219 0.00000 -0.00000 0.00000 0.00000 1.88219 A21 1.92769 0.00000 0.00000 0.00000 0.00000 1.92769 A22 1.89942 -0.00000 -0.00000 -0.00000 -0.00000 1.89942 A23 1.87786 -0.00000 -0.00000 -0.00000 -0.00000 1.87786 A24 1.89349 -0.00000 0.00000 0.00000 0.00000 1.89349 A25 1.95326 -0.00000 -0.00000 -0.00000 -0.00000 1.95326 A26 1.91153 0.00000 -0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A28 2.11523 -0.00000 -0.00000 -0.00000 -0.00000 2.11523 A29 2.03538 -0.00000 -0.00000 -0.00000 -0.00000 2.03538 A30 1.91706 0.00000 0.00000 0.00000 0.00000 1.91706 A31 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A32 1.91883 0.00000 -0.00000 0.00000 0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 -0.00000 -0.00000 -0.00000 1.89926 A35 1.89580 -0.00000 -0.00000 -0.00000 -0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 -0.00000 -0.00000 -0.00000 -0.00000 2.11401 A38 2.18044 0.00000 0.00000 0.00000 0.00000 2.18044 A39 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A40 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 A41 2.15999 0.00000 0.00000 0.00000 0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 -0.00000 0.00000 -0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 0.00000 2.07596 A47 2.20384 0.00000 -0.00000 0.00000 -0.00000 2.20384 A48 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 A49 2.11484 -0.00000 -0.00000 -0.00000 -0.00000 2.11484 A50 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A51 2.06710 0.00000 0.00000 0.00000 0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A54 1.92533 0.00000 -0.00000 0.00000 0.00000 1.92533 A55 2.13952 -0.00000 -0.00000 -0.00000 -0.00000 2.13952 A56 2.21831 0.00000 0.00000 0.00000 0.00000 2.21831 A57 1.92132 0.00000 -0.00000 0.00000 0.00000 1.92132 A58 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 A59 2.25185 -0.00000 -0.00000 -0.00000 -0.00000 2.25185 A60 2.06675 0.00000 0.00000 0.00000 0.00000 2.06675 A61 2.08215 -0.00000 -0.00000 -0.00000 -0.00000 2.08215 A62 2.13429 -0.00000 -0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 -0.00000 0.00000 -0.00000 2.11825 A64 2.08495 -0.00000 -0.00000 -0.00000 -0.00000 2.08495 A65 2.07998 -0.00000 0.00000 -0.00000 0.00000 2.07999 A66 2.00121 -0.00000 -0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10624 0.00000 -0.00000 0.00000 -0.00000 2.10624 A70 2.09967 -0.00000 -0.00000 0.00000 -0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 0.00000 2.07719 A72 2.10543 0.00000 -0.00000 0.00000 -0.00000 2.10543 A73 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-3.13882 0.00000 0.00000 -0.00000 0.00000 -3.13882 D115 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D116 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D117 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D119 3.13390 -0.00000 -0.00000 0.00000 -0.00000 3.13390 D120 -0.00451 0.00000 -0.00000 0.00000 -0.00000 -0.00451 D121 0.00273 -0.00000 -0.00000 -0.00000 -0.00000 0.00273 D122 3.14113 -0.00000 -0.00000 -0.00000 -0.00000 3.14113 D123 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14050 D124 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 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 0.000019 0.000004 NO Predicted change in Energy=-1.812346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554419 2.612616 2 9 0 -3.554104 -0.918755 1.742606 3 9 0 -6.940545 -0.985264 -1.485648 4 8 0 -0.784112 0.303311 -1.225325 5 7 0 -2.199464 2.004266 0.782250 6 7 0 1.568149 -1.038740 0.239117 7 7 0 -1.991280 2.741566 -0.328068 8 7 0 -3.824360 3.467275 0.764421 9 7 0 8.693693 0.786802 -1.728499 10 6 0 -1.506138 -0.181086 -0.119021 11 6 0 -0.868130 -1.540063 0.288631 12 6 0 -1.384157 0.833177 1.043656 13 6 0 -2.976523 -0.397997 -0.489639 14 6 0 -0.782423 -2.491873 -0.907152 15 6 0 0.497502 -1.352357 0.898677 16 6 0 -3.934370 -0.761366 0.455051 17 6 0 -3.421655 -0.240899 -1.802847 18 6 0 2.667399 -0.934176 1.067757 19 6 0 -5.270292 -0.964680 0.156689 20 6 0 -4.753941 -0.436087 -2.156026 21 6 0 -3.301372 2.439512 1.411868 22 6 0 2.413735 -1.176040 2.390429 23 6 0 -5.653379 -0.794666 -1.165170 24 6 0 3.971997 -0.574266 0.481010 25 6 0 -2.989395 3.607821 -0.294013 26 6 0 5.156438 -0.667265 1.223919 27 6 0 4.031443 -0.129834 -0.846042 28 6 0 6.373265 -0.316064 0.661473 29 6 0 5.243952 0.222366 -1.419632 30 6 0 6.418298 0.131041 -0.664591 31 6 0 7.678714 0.494292 -1.254008 32 1 0 -1.521195 -1.971809 1.054346 33 1 0 -0.339200 1.142127 1.125813 34 1 0 -1.713613 0.407241 1.991258 35 1 0 -0.121853 -2.073017 -1.666959 36 1 0 -1.771674 -2.649991 -1.342630 37 1 0 -0.383976 -3.456953 -0.587177 38 1 0 -1.023634 1.239226 -1.343997 39 1 0 -2.696362 0.033137 -2.559915 40 1 0 -5.980226 -1.242334 0.925493 41 1 0 -5.096633 -0.315131 -3.176439 42 1 0 -3.668949 1.986802 2.322302 43 1 0 3.092685 -1.145379 3.229621 44 1 0 -3.111383 4.364561 -1.055506 45 1 0 5.134138 -1.028053 2.246467 46 1 0 3.113998 -0.062509 -1.418682 47 1 0 7.287997 -0.391181 1.238467 48 1 0 5.287299 0.568547 -2.446173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533270 4.239683 6.295225 0.000000 5 N 4.974407 3.361753 6.046363 2.987780 0.000000 6 N 2.561299 5.339696 8.681909 3.078770 4.873376 7 N 5.886124 4.486431 6.302736 2.864859 1.348984 8 N 7.043148 4.501905 5.882052 4.817973 2.186550 9 N 9.345892 12.843910 15.736219 9.503459 11.244863 10 C 3.802853 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350597 2.386870 3.818164 12 C 3.569209 2.875147 6.370051 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827082 14 C 3.953730 4.144651 6.366082 2.813235 5.007729 15 C 1.744948 4.161219 7.819483 2.982475 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281109 17 C 6.218365 3.612100 3.610718 2.754329 3.635553 18 C 2.535283 6.258016 9.941583 4.324642 5.692303 19 C 6.533479 2.337207 2.342529 4.862466 4.316937 20 C 7.371678 4.107543 2.352072 4.143966 4.595012 21 C 5.818019 3.383965 5.776528 4.225487 1.341662 22 C 1.715563 6.008409 10.127335 5.048602 5.829425 23 C 7.477916 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638881 11.095956 5.128576 6.695260 25 C 7.008528 4.995658 6.174788 4.080490 2.086557 26 C 4.699586 8.729595 12.400802 6.498535 7.838460 27 C 4.972453 8.053820 11.023855 4.849849 6.784535 28 C 6.074762 10.004236 13.502426 7.427764 8.882016 29 C 6.290037 9.418477 12.244374 6.031738 7.964164 30 C 6.756563 10.312394 13.430523 7.226258 8.936898 31 C 8.190394 11.711217 14.695763 8.465029 10.198273 32 H 2.790081 2.390678 6.065822 3.303992 4.042679 33 H 3.267986 3.868239 7.411024 2.535627 2.078918 34 H 3.213940 2.281995 6.430300 3.349803 2.061126 35 H 4.399203 4.973711 6.907289 2.506105 5.190311 36 H 4.819701 3.961428 5.432218 3.116253 5.134222 37 H 3.893085 4.681885 7.064353 3.834961 5.915762 38 H 5.159808 4.537321 6.322836 0.973340 2.547310 39 H 6.417860 4.489265 4.494917 2.347515 3.911819 40 H 6.950555 2.580396 2.608045 5.832207 4.985488 41 H 8.324263 5.190448 2.589954 4.773589 5.426270 42 H 5.674323 2.965046 5.834124 4.872585 2.128720 43 H 2.451873 6.814865 11.087159 6.080691 6.626970 44 H 7.964934 5.994903 6.593037 4.683885 3.127289 45 H 4.425597 8.703527 12.638373 6.989389 8.069734 46 H 4.903154 7.429030 10.097019 3.920009 6.111346 47 H 6.776310 10.866630 14.499143 8.468266 9.795827 48 H 7.116033 9.895875 12.363539 6.198617 8.278625 6 7 8 9 10 6 N 0.000000 7 N 5.223213 0.000000 8 N 7.046934 2.253966 0.000000 9 N 7.614295 10.952212 13.042286 0.000000 10 C 3.211709 2.970010 4.411934 10.371295 0.000000 11 C 2.487817 4.469243 5.834304 10.045475 1.555651 12 C 3.587126 2.427380 3.601532 10.452275 1.547717 13 C 4.647116 3.294491 4.151123 11.795443 1.531810 14 C 2.991775 5.402367 6.896302 10.060869 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513735 4.081594 4.241370 12.908628 2.561756 17 C 5.450166 3.621609 4.528090 12.159085 2.551089 18 C 1.380554 6.096122 7.849058 6.862728 4.403861 19 C 6.839339 4.972239 4.701306 14.199102 3.854723 20 C 6.787394 4.590338 4.962798 13.509888 3.842218 21 C 6.098018 2.198853 1.322498 12.508994 3.526191 22 C 2.315602 6.491689 7.944690 7.762486 4.759482 23 C 7.360847 5.159133 5.023224 14.444959 4.320940 24 C 2.460230 6.870955 8.786214 5.387843 5.524906 25 C 6.530388 1.322040 1.355434 12.104149 4.072651 26 C 3.739472 8.069614 9.897489 4.831486 6.813940 27 C 2.841038 6.692266 8.788994 4.832756 5.585337 28 C 4.877477 8.960687 10.877307 3.508941 7.919115 29 C 4.225324 7.738635 9.875921 3.509230 6.886079 30 C 5.070406 8.811873 10.866673 2.596025 7.949324 31 C 6.474458 9.970777 12.051281 1.157967 9.279322 32 H 3.328553 4.934365 5.913735 10.940662 2.140959 33 H 3.029916 2.720541 4.205146 9.479795 2.159223 34 H 3.991344 3.302339 3.914612 11.058602 2.200557 35 H 2.749356 5.335504 7.093307 9.268020 2.809227 36 H 4.031436 5.490579 6.787793 11.021994 2.768252 37 H 3.215790 6.408760 7.849076 10.085442 3.494241 38 H 3.796409 2.055597 4.153757 9.735449 1.936663 39 H 5.212442 3.579647 4.910896 11.445200 2.724058 40 H 7.582251 5.775341 5.182096 15.049417 4.715371 41 H 7.523892 5.205750 5.608534 13.909848 4.717778 42 H 6.396934 3.226252 2.154750 13.064605 3.916318 43 H 3.358377 7.322035 8.671753 7.725773 5.769960 44 H 7.264278 2.101882 2.150719 12.353667 4.910878 45 H 4.092169 8.462260 10.132084 5.636000 7.099729 46 H 2.467990 5.925888 8.084932 5.652460 4.800920 47 H 5.842490 9.918323 11.772717 3.488053 8.900771 48 H 4.860682 7.885816 10.086271 3.488010 7.219998 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901756 3.061488 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845129 4.493057 17 C 3.547195 3.661642 1.395470 3.582555 4.888084 18 C 3.670709 4.420320 5.879356 4.269422 2.216284 19 C 4.441565 4.372761 2.449539 4.858502 5.828232 20 C 4.721719 4.817099 2.436700 4.643156 6.143974 21 C 4.797848 2.528162 3.431139 6.003459 5.391946 22 C 3.914168 4.502748 6.160765 4.777121 2.434822 23 C 5.056457 5.074943 2.789130 5.164620 6.511822 24 C 4.939292 5.566494 7.018203 5.311189 3.584967 25 C 5.598209 3.473441 4.010612 6.515591 6.179347 26 C 6.158893 6.712914 8.315880 6.568160 4.720256 27 C 5.223222 5.816105 7.022145 5.362487 4.126420 28 C 7.353570 7.851396 9.420739 7.641898 5.971160 29 C 6.586492 7.097374 8.296141 6.629248 5.512086 30 C 7.536130 8.018068 9.411331 7.667392 6.300801 31 C 8.920027 9.355733 10.719819 8.979327 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117331 33 H 2.859158 1.092764 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897965 4.203898 3.029679 35 H 2.159930 4.169749 3.512964 1.090458 2.735952 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764322 3.749633 39 H 3.732506 3.917610 2.133168 3.573578 4.907364 40 H 5.160209 5.044359 3.426038 5.651292 6.478718 41 H 5.602446 5.736749 3.423540 5.338565 6.998340 42 H 4.941577 2.861129 3.751497 6.230565 5.525940 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457822 4.456507 4.797953 7.242703 7.037474 45 H 6.334233 6.884701 8.582894 6.862491 4.839432 46 H 4.577710 5.205648 6.170099 4.620127 3.725575 47 H 8.291232 8.760323 10.408976 8.610939 6.866596 48 H 7.057953 7.533742 8.547104 6.969668 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400266 4.187298 6.864868 4.128031 4.807171 22 C 6.649517 7.246366 1.368322 8.004907 8.520174 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116745 25 C 4.532534 4.156450 7.381292 5.129657 4.788935 26 C 9.123749 9.106414 2.508175 10.485425 10.473447 27 C 8.096039 7.515084 2.483990 9.392801 8.887790 28 C 10.319314 10.100445 3.778965 11.672529 11.478999 29 C 9.419329 8.686439 3.763419 10.697813 10.046577 30 C 10.451206 9.912550 4.266727 11.768527 11.285607 31 C 11.805137 11.138218 5.704769 13.107075 12.500005 32 H 2.765454 3.843351 4.315227 3.984448 4.807867 33 H 4.122918 4.471167 3.654318 5.449174 5.722863 34 H 2.942335 4.211024 4.673919 4.230576 5.211023 35 H 4.556165 3.776746 4.068852 5.573197 4.937101 36 H 3.387597 2.956004 5.334732 4.162758 3.802223 37 H 4.577960 4.587848 4.291166 5.535417 5.539270 38 H 3.963751 2.855139 4.915685 5.014316 4.169083 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333092 4.694748 7.089097 3.995675 5.206056 43 H 7.564734 8.281331 2.213398 8.911506 9.543471 44 H 5.406868 4.676008 8.122757 5.876318 5.191855 45 H 9.247601 9.498323 2.735502 10.612415 10.840040 46 H 7.326579 6.549364 2.672384 8.578579 7.911239 47 H 11.255767 11.134129 4.655525 12.617835 12.511309 48 H 9.758326 8.770117 4.633547 10.981275 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757412 8.824175 0.000000 24 C 7.927878 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218967 8.157909 0.000000 26 C 9.012322 3.023577 11.071411 1.401236 9.323898 27 C 8.091345 3.766467 9.712859 1.400757 7.972889 28 C 10.087363 4.405307 12.173983 2.421843 10.196530 29 C 9.271230 4.947953 10.947645 2.421763 8.973089 30 C 10.203563 5.203666 12.117463 2.791818 10.036434 31 C 11.465298 6.617548 13.394551 4.229876 11.154559 32 H 4.770388 4.231080 4.835997 5.697105 5.925027 33 H 3.246459 3.814683 6.102480 4.684890 3.888326 34 H 2.643255 4.438594 5.189352 5.964090 4.134464 35 H 6.320714 4.867871 5.699452 4.860003 6.509968 36 H 5.985840 5.798785 4.305967 6.373701 6.460855 37 H 6.875731 4.679304 5.931986 5.331549 7.535594 38 H 3.771415 5.620939 5.059964 5.619229 3.252218 39 H 4.683133 7.216724 3.372613 7.354126 4.242469 40 H 4.579171 8.521092 2.162894 9.984519 5.827200 41 H 5.644783 9.388121 2.141289 9.781827 5.304562 42 H 1.081180 6.856184 4.882314 8.266407 3.151920 43 H 7.552459 1.079888 9.794429 2.941806 8.485317 44 H 3.135258 8.549834 5.752512 8.770813 1.080467 45 H 9.158515 2.728226 11.316548 2.161789 9.692118 46 H 7.445072 4.029845 8.801547 2.146367 7.210243 47 H 10.962556 5.069660 13.168883 3.406335 11.133970 48 H 9.599492 5.890134 11.099448 3.406530 9.075937 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151108 8.075787 7.530086 8.391202 33 H 5.786672 4.960707 6.884702 6.204583 7.063400 34 H 6.995783 6.429960 8.227338 7.750875 8.559077 35 H 6.180103 4.658297 7.120045 5.841388 6.973964 36 H 7.649648 6.346177 8.706531 7.581252 8.675801 37 H 6.462091 5.534678 7.555437 6.775245 7.690944 38 H 6.958606 5.260807 7.820163 6.349989 7.554602 39 H 8.744966 6.944586 9.631065 8.024004 9.310148 40 H 11.155494 10.227879 12.390981 11.559721 12.575290 41 H 11.163002 9.422678 12.094963 10.502523 11.794155 42 H 9.281055 8.591542 10.435881 9.826247 10.682600 43 H 2.917278 4.303908 4.247982 5.302286 5.277674 44 H 9.943436 8.441766 10.715167 9.332845 10.435053 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388694 3.331488 0.000000 34 H 9.937562 2.564119 1.782712 0.000000 35 H 8.222557 3.061683 4.264266 4.697651 0.000000 36 H 9.960131 2.503631 4.746088 4.523809 1.777639 37 H 9.003553 2.488678 4.907940 4.832003 1.774801 38 H 8.734637 4.038609 2.564729 3.506023 3.447965 39 H 10.467103 4.296942 4.513386 4.671073 3.444031 40 H 13.940327 4.520143 6.127557 4.696907 6.459983 41 H 12.944512 5.781685 6.577700 6.218660 5.487908 42 H 11.991123 4.678799 3.637622 2.535339 6.706580 43 H 6.619903 5.167465 4.629960 5.200450 5.930452 44 H 11.464927 6.865112 4.777785 5.186223 7.124154 45 H 4.587563 6.826806 5.993578 7.001207 6.635683 46 H 4.601497 5.589840 4.455354 5.929097 3.817658 47 H 2.673790 8.951768 7.780608 9.068250 8.134860 48 H 2.673132 8.066141 6.689213 8.290330 6.069922 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799587 0.000000 39 H 3.088043 4.628126 2.393977 0.000000 40 H 4.983752 6.205701 5.989702 4.955669 0.000000 41 H 4.457553 6.227717 4.728974 2.502538 4.297242 42 H 6.207353 6.992180 4.582391 5.347782 4.209559 43 H 6.843342 5.656721 6.599122 8.271680 9.361416 44 H 7.147112 8.296635 3.769568 4.603990 6.602415 45 H 7.950003 6.661732 7.479983 9.249009 11.194640 46 H 5.529073 4.944641 4.338213 5.922149 9.465308 47 H 9.687205 8.461153 8.854973 10.690892 13.299179 48 H 7.836192 7.198880 6.441465 8.002402 11.899770 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430333 7.506896 0.000000 44 H 5.508093 4.168238 9.338748 0.000000 45 H 11.601071 9.305345 2.268896 10.390954 0.000000 46 H 8.400476 8.012678 4.772818 7.647628 4.294946 47 H 13.148241 11.264288 4.704695 11.663039 2.461865 48 H 10.447019 10.245203 6.322066 9.321026 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617847 0.0598490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.9875385957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-35608.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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1362 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 820 242. Error on total polarization charges = 0.00980 SCF Done: E(RM062X) = -1794.88074643 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 0.000000772 -0.000003126 -0.000001866 2 9 0.000000373 -0.000002418 -0.000000435 3 9 -0.000000299 0.000001260 0.000000193 4 8 -0.000000256 0.000001427 0.000000639 5 7 -0.000000180 -0.000001148 0.000002838 6 7 0.000000095 -0.000000169 -0.000001639 7 7 -0.000000332 0.000000207 0.000004067 8 7 -0.000000210 -0.000001179 0.000005177 9 7 -0.000000362 0.000002789 -0.000000588 10 6 -0.000000112 0.000000068 0.000000162 11 6 0.000000153 -0.000000462 -0.000001657 12 6 0.000000127 -0.000001328 0.000001378 13 6 -0.000000174 0.000000280 0.000000314 14 6 -0.000000004 0.000001064 -0.000002766 15 6 0.000000160 -0.000001108 -0.000001657 16 6 0.000000386 -0.000000825 -0.000000097 17 6 -0.000000302 0.000001914 0.000000540 18 6 0.000000456 -0.000001149 -0.000001197 19 6 0.000000056 -0.000000626 -0.000000068 20 6 -0.000000283 0.000002289 0.000000418 21 6 0.000000290 -0.000002100 0.000003786 22 6 0.000000418 -0.000002772 -0.000001865 23 6 -0.000000156 0.000000949 0.000000301 24 6 0.000000136 -0.000000311 -0.000001353 25 6 -0.000000178 0.000000063 0.000004876 26 6 0.000000257 -0.000001145 -0.000001669 27 6 -0.000000147 0.000001315 -0.000000795 28 6 0.000000168 -0.000000278 -0.000001610 29 6 -0.000000185 0.000002122 -0.000000638 30 6 -0.000000057 0.000001305 -0.000000930 31 6 -0.000000443 0.000002004 -0.000000702 32 1 0.000000336 -0.000001444 -0.000002003 33 1 0.000000136 -0.000001425 0.000001607 34 1 0.000000334 -0.000002616 0.000000926 35 1 -0.000000160 0.000002007 -0.000002418 36 1 -0.000000057 0.000001488 -0.000002788 37 1 0.000000162 0.000000660 -0.000004041 38 1 -0.000000315 0.000001545 0.000001810 39 1 -0.000000530 0.000002894 0.000000655 40 1 0.000000264 -0.000001614 -0.000000258 41 1 -0.000000598 0.000003477 0.000000702 42 1 0.000000262 -0.000003167 0.000003229 43 1 0.000000653 -0.000003737 -0.000001952 44 1 -0.000000565 0.000001062 0.000006040 45 1 0.000000495 -0.000002353 -0.000002148 46 1 -0.000000305 0.000001929 -0.000000585 47 1 0.000000237 -0.000000959 -0.000001754 48 1 -0.000000520 0.000003342 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006040 RMS 0.000001654 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 0.000000045 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.46D-11 DEPred=-1.81D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00207 0.00308 0.00412 0.00545 0.00626 Eigenvalues --- 0.00712 0.00959 0.01350 0.01521 0.01549 Eigenvalues --- 0.01645 0.01845 0.01960 0.02091 0.02111 Eigenvalues --- 0.02149 0.02155 0.02187 0.02190 0.02201 Eigenvalues --- 0.02205 0.02211 0.02217 0.02238 0.02268 Eigenvalues --- 0.02273 0.02282 0.02293 0.02321 0.02501 Eigenvalues --- 0.02532 0.02772 0.02815 0.03106 0.04133 Eigenvalues --- 0.04917 0.05223 0.05345 0.05640 0.05717 Eigenvalues --- 0.05751 0.05870 0.06953 0.07141 0.07367 Eigenvalues --- 0.07894 0.08510 0.08810 0.09290 0.12408 Eigenvalues --- 0.14711 0.15016 0.15476 0.15954 0.15986 Eigenvalues --- 0.15997 0.16000 0.16002 0.16009 0.16014 Eigenvalues --- 0.16028 0.16060 0.16099 0.16357 0.17299 Eigenvalues --- 0.17720 0.19720 0.20937 0.21282 0.22046 Eigenvalues --- 0.22517 0.22753 0.23316 0.23934 0.24134 Eigenvalues --- 0.24306 0.24619 0.24934 0.24987 0.25248 Eigenvalues --- 0.25330 0.25880 0.25999 0.27168 0.28039 Eigenvalues --- 0.28566 0.29236 0.29773 0.31177 0.31796 Eigenvalues --- 0.32722 0.33952 0.34201 0.34320 0.34574 Eigenvalues --- 0.34580 0.34686 0.34811 0.35246 0.35329 Eigenvalues --- 0.35474 0.35538 0.35570 0.35604 0.35663 Eigenvalues --- 0.35725 0.35779 0.36006 0.36112 0.36572 Eigenvalues --- 0.37061 0.40574 0.41396 0.42393 0.42676 Eigenvalues --- 0.43163 0.43576 0.44592 0.45955 0.46443 Eigenvalues --- 0.46849 0.47161 0.47371 0.47591 0.47693 Eigenvalues --- 0.48122 0.49886 0.50223 0.50577 0.52683 Eigenvalues --- 0.52929 0.53342 0.55080 0.56582 0.60938 Eigenvalues --- 0.64011 0.67577 1.30364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.53622936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07243792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29747 0.00000 0.00000 -0.00000 -0.00000 3.29747 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55440 -0.00000 0.00000 -0.00000 -0.00000 2.55440 R4 2.53239 0.00000 0.00000 0.00000 0.00000 2.53239 R5 2.65899 0.00000 0.00000 0.00000 0.00000 2.65899 R6 1.83935 -0.00000 0.00000 -0.00000 -0.00000 1.83935 R7 2.54921 -0.00000 0.00000 -0.00000 -0.00000 2.54921 R8 2.74141 -0.00000 0.00000 -0.00000 -0.00000 2.74141 R9 2.53537 -0.00000 0.00000 -0.00000 -0.00000 2.53537 R10 2.44912 0.00000 0.00000 0.00000 0.00000 2.44912 R11 2.60887 0.00000 0.00000 0.00000 0.00000 2.60887 R12 2.49829 -0.00000 0.00000 0.00000 0.00000 2.49829 R13 2.49916 0.00000 0.00000 0.00000 0.00000 2.49916 R14 2.56140 0.00000 0.00000 0.00000 0.00000 2.56140 R15 2.18824 0.00000 0.00000 0.00000 0.00000 2.18824 R16 2.93975 -0.00000 0.00000 0.00000 0.00000 2.93976 R17 2.92476 -0.00000 0.00000 0.00000 0.00000 2.92476 R18 2.89470 -0.00000 0.00000 -0.00000 -0.00000 2.89470 R19 2.89269 -0.00000 0.00000 -0.00000 -0.00000 2.89269 R20 2.84863 0.00000 0.00000 0.00000 0.00000 2.84863 R21 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R22 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63340 -0.00000 0.00000 -0.00000 -0.00000 2.63340 R25 2.63706 -0.00000 0.00000 -0.00000 -0.00000 2.63706 R26 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R27 2.06427 -0.00000 0.00000 -0.00000 -0.00000 2.06427 R28 2.06363 0.00000 0.00000 -0.00000 -0.00000 2.06363 R29 2.61510 0.00000 0.00000 -0.00000 -0.00000 2.61510 R30 2.63060 -0.00000 0.00000 0.00000 0.00000 2.63060 R31 2.04780 -0.00000 0.00000 -0.00000 -0.00000 2.04780 R32 2.58575 -0.00000 0.00000 -0.00000 -0.00000 2.58575 R33 2.78745 0.00000 0.00000 0.00000 0.00000 2.78745 R34 2.62051 0.00000 0.00000 0.00000 0.00000 2.62051 R35 2.04594 0.00000 0.00000 0.00000 0.00000 2.04594 R36 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R37 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 R38 2.04313 0.00000 0.00000 -0.00000 -0.00000 2.04313 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64795 -0.00000 0.00000 0.00000 0.00000 2.64795 R41 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R42 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 R43 2.61872 0.00000 0.00000 -0.00000 -0.00000 2.61872 R44 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R45 2.62068 0.00000 0.00000 0.00000 0.00000 2.62068 R46 2.04768 0.00000 0.00000 -0.00000 -0.00000 2.04768 R47 2.64587 -0.00000 0.00000 0.00000 0.00000 2.64587 R48 2.04867 -0.00000 0.00000 -0.00000 -0.00000 2.04867 R49 2.64394 -0.00000 0.00000 -0.00000 -0.00000 2.64394 R50 2.04886 -0.00000 0.00000 -0.00000 -0.00000 2.04886 R51 2.71754 -0.00000 0.00000 -0.00000 -0.00000 2.71754 A1 1.56083 0.00000 0.00000 0.00000 0.00000 1.56083 A2 1.87613 0.00000 0.00000 0.00000 0.00000 1.87613 A3 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A4 1.91314 0.00000 0.00000 0.00000 0.00000 1.91314 A5 2.26387 -0.00000 0.00000 -0.00000 -0.00000 2.26387 A6 1.95050 -0.00000 0.00000 0.00000 0.00000 1.95050 A7 1.79303 0.00000 0.00000 0.00000 0.00000 1.79303 A8 1.79186 -0.00000 0.00000 -0.00000 -0.00000 1.79186 A9 1.87163 0.00000 0.00000 -0.00000 -0.00000 1.87163 A10 1.90138 0.00000 0.00000 -0.00000 -0.00000 1.90138 A11 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A12 1.92123 -0.00000 0.00000 0.00000 0.00000 1.92123 A13 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94853 -0.00000 0.00000 0.00000 0.00000 1.94853 A17 1.85778 -0.00000 0.00000 0.00000 0.00000 1.85778 A18 1.92073 0.00000 0.00000 -0.00000 -0.00000 1.92073 A19 1.91183 -0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.88219 0.00000 0.00000 -0.00000 -0.00000 1.88219 A21 1.92769 0.00000 0.00000 -0.00000 -0.00000 1.92769 A22 1.89942 -0.00000 0.00000 0.00000 0.00000 1.89942 A23 1.87786 -0.00000 0.00000 0.00000 0.00000 1.87786 A24 1.89349 0.00000 0.00000 -0.00000 -0.00000 1.89349 A25 1.95326 -0.00000 0.00000 0.00000 0.00000 1.95326 A26 1.91153 0.00000 0.00000 -0.00000 -0.00000 1.91153 A27 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A28 2.11523 0.00000 0.00000 0.00000 0.00000 2.11523 A29 2.03538 0.00000 0.00000 0.00000 0.00000 2.03538 A30 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91706 A31 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A32 1.91883 -0.00000 0.00000 -0.00000 -0.00000 1.91883 A33 1.90331 -0.00000 0.00000 0.00000 0.00000 1.90331 A34 1.89926 -0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.89580 0.00000 0.00000 0.00000 0.00000 1.89580 A36 1.98873 -0.00000 0.00000 -0.00000 -0.00000 1.98873 A37 2.11401 0.00000 0.00000 0.00000 0.00000 2.11401 A38 2.18044 0.00000 0.00000 -0.00000 -0.00000 2.18044 A39 2.07456 -0.00000 0.00000 -0.00000 -0.00000 2.07456 A40 2.04861 -0.00000 0.00000 0.00000 0.00000 2.04861 A41 2.15999 0.00000 0.00000 -0.00000 -0.00000 2.15999 A42 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A43 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A44 2.09298 -0.00000 0.00000 -0.00000 -0.00000 2.09298 A45 2.00336 -0.00000 0.00000 -0.00000 -0.00000 2.00336 A46 2.07596 -0.00000 0.00000 -0.00000 -0.00000 2.07596 A47 2.20384 0.00000 0.00000 0.00000 0.00000 2.20384 A48 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 A49 2.11484 0.00000 0.00000 0.00000 0.00000 2.11484 A50 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A51 2.06710 -0.00000 0.00000 -0.00000 -0.00000 2.06710 A52 2.12485 0.00000 0.00000 0.00000 0.00000 2.12485 A53 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A54 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A55 2.13952 0.00000 0.00000 0.00000 0.00000 2.13952 A56 2.21831 0.00000 0.00000 -0.00000 -0.00000 2.21831 A57 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A58 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A59 2.25185 -0.00000 0.00000 0.00000 0.00000 2.25185 A60 2.06675 0.00000 0.00000 -0.00000 -0.00000 2.06675 A61 2.08215 -0.00000 0.00000 0.00000 0.00000 2.08215 A62 2.13429 -0.00000 0.00000 -0.00000 -0.00000 2.13429 A63 2.11825 0.00000 0.00000 0.00000 0.00000 2.11825 A64 2.08495 -0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.07999 -0.00000 0.00000 -0.00000 -0.00000 2.07998 A66 2.00121 -0.00000 0.00000 -0.00000 -0.00000 2.00121 A67 2.12469 0.00000 0.00000 0.00000 0.00000 2.12469 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10624 -0.00000 0.00000 0.00000 0.00000 2.10624 A70 2.09967 -0.00000 0.00000 0.00000 0.00000 2.09967 A71 2.07719 0.00000 0.00000 -0.00000 -0.00000 2.07719 A72 2.10543 -0.00000 0.00000 0.00000 0.00000 2.10543 A73 2.07652 -0.00000 0.00000 -0.00000 -0.00000 2.07652 A74 2.10123 0.00000 0.00000 -0.00000 -0.00000 2.10123 A75 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A76 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.08757 -0.00000 0.00000 0.00000 0.00000 2.08757 A79 2.10325 -0.00000 0.00000 -0.00000 -0.00000 2.10325 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A82 2.09098 0.00000 0.00000 0.00000 0.00000 2.09098 A83 2.09207 -0.00000 0.00000 0.00000 0.00000 2.09207 A84 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00626 0.00000 0.00000 0.00000 0.00000 0.00626 D2 -3.13743 0.00000 0.00000 0.00000 0.00000 -3.13743 D3 -0.00624 -0.00000 0.00000 -0.00000 -0.00000 -0.00624 D4 3.12640 -0.00000 0.00000 0.00000 0.00000 3.12640 D5 -2.89691 0.00000 0.00000 0.00000 0.00000 -2.89691 D6 -0.81805 -0.00000 0.00000 0.00000 0.00000 -0.81805 D7 1.30441 0.00000 0.00000 0.00000 0.00000 1.30441 D8 3.02887 0.00000 0.00000 -0.00000 -0.00000 3.02887 D9 0.01426 -0.00000 0.00000 0.00000 0.00000 0.01426 D10 -1.02038 -0.00000 0.00000 -0.00000 -0.00000 -1.02038 D11 1.05646 -0.00000 0.00000 -0.00000 -0.00000 1.05646 D12 3.12622 -0.00000 0.00000 -0.00000 -0.00000 3.12622 D13 1.96552 -0.00000 0.00000 -0.00000 -0.00000 1.96552 D14 -2.24083 0.00000 0.00000 -0.00000 -0.00000 -2.24083 D15 -0.17106 0.00000 0.00000 -0.00000 -0.00000 -0.17107 D16 -0.02011 0.00000 0.00000 -0.00000 -0.00000 -0.02011 D17 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.01892 -0.00000 0.00000 0.00000 0.00000 -3.01892 D19 0.12949 -0.00000 0.00000 0.00000 0.00000 0.12949 D20 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D21 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D22 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D23 -3.13476 0.00000 0.00000 -0.00000 -0.00000 -3.13476 D24 -0.00421 0.00000 0.00000 -0.00000 -0.00000 -0.00421 D25 3.13211 0.00000 0.00000 -0.00000 -0.00000 3.13211 D26 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D27 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D28 -0.00733 -0.00000 0.00000 -0.00000 -0.00000 -0.00733 D29 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D30 -0.92497 -0.00000 0.00000 -0.00000 -0.00000 -0.92497 D31 1.22747 -0.00000 0.00000 -0.00000 -0.00000 1.22747 D32 -3.00604 -0.00000 0.00000 -0.00000 -0.00000 -3.00604 D33 -2.99102 -0.00000 0.00000 -0.00000 -0.00000 -2.99102 D34 -0.83857 -0.00000 0.00000 -0.00000 -0.00000 -0.83857 D35 1.21109 -0.00000 0.00000 -0.00000 -0.00000 1.21109 D36 1.16896 0.00000 0.00000 -0.00000 -0.00000 1.16896 D37 -2.96178 0.00000 0.00000 -0.00000 -0.00000 -2.96178 D38 -0.91211 0.00000 0.00000 -0.00000 -0.00000 -0.91211 D39 1.29118 0.00000 0.00000 0.00000 0.00000 1.29118 D40 -0.78926 0.00000 0.00000 0.00000 0.00000 -0.78926 D41 -2.90027 0.00000 0.00000 0.00000 0.00000 -2.90027 D42 -2.94435 0.00000 0.00000 -0.00000 -0.00000 -2.94435 D43 1.25839 -0.00000 0.00000 -0.00000 -0.00000 1.25839 D44 -0.85261 0.00000 0.00000 -0.00000 -0.00000 -0.85261 D45 -0.83184 -0.00000 0.00000 -0.00000 -0.00000 -0.83184 D46 -2.91228 -0.00000 0.00000 0.00000 0.00000 -2.91228 D47 1.25990 -0.00000 0.00000 0.00000 0.00000 1.25990 D48 -3.04127 -0.00000 0.00000 -0.00000 -0.00000 -3.04127 D49 0.10202 -0.00000 0.00000 -0.00000 -0.00000 0.10202 D50 1.18382 -0.00000 0.00000 -0.00000 -0.00000 1.18382 D51 -1.95608 -0.00000 0.00000 -0.00000 -0.00000 -1.95608 D52 -0.93495 0.00000 0.00000 -0.00000 -0.00000 -0.93495 D53 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 D54 1.10698 -0.00000 0.00000 -0.00000 -0.00000 1.10698 D55 -0.99398 -0.00000 0.00000 0.00000 0.00000 -0.99398 D56 -3.08675 -0.00000 0.00000 -0.00000 -0.00000 -3.08675 D57 -1.06129 0.00000 0.00000 0.00000 0.00000 -1.06129 D58 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D59 1.02817 0.00000 0.00000 0.00000 0.00000 1.02817 D60 -3.12773 -0.00000 0.00000 0.00000 0.00000 -3.12773 D61 1.05449 -0.00000 0.00000 0.00000 0.00000 1.05449 D62 -1.03828 -0.00000 0.00000 0.00000 0.00000 -1.03828 D63 1.86205 -0.00000 0.00000 -0.00000 -0.00000 1.86204 D64 -1.28188 -0.00000 0.00000 -0.00000 -0.00000 -1.28188 D65 -2.25746 -0.00000 0.00000 -0.00000 -0.00000 -2.25746 D66 0.88180 -0.00000 0.00000 -0.00000 -0.00000 0.88180 D67 -0.17286 -0.00000 0.00000 -0.00000 -0.00000 -0.17286 D68 2.96640 -0.00000 0.00000 -0.00000 -0.00000 2.96640 D69 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D70 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D71 -3.13536 -0.00000 0.00000 0.00000 0.00000 -3.13536 D72 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D73 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D74 0.00737 0.00000 0.00000 0.00000 0.00000 0.00737 D75 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D76 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D77 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13609 D78 -0.00378 0.00000 0.00000 -0.00000 -0.00000 -0.00378 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13685 -0.00000 0.00000 0.00000 0.00000 -3.13685 D81 0.00146 -0.00000 0.00000 -0.00000 -0.00000 0.00146 D82 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D83 3.13401 0.00000 0.00000 -0.00000 -0.00000 3.13401 D84 -0.00722 -0.00000 0.00000 -0.00000 -0.00000 -0.00722 D85 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D86 -3.12637 0.00000 0.00000 -0.00000 -0.00000 -3.12637 D87 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D88 0.00708 -0.00000 0.00000 -0.00000 -0.00000 0.00708 D89 -2.95580 -0.00000 0.00000 -0.00003 -0.00003 -2.95583 D90 0.18590 -0.00000 0.00000 -0.00003 -0.00003 0.18587 D91 0.19424 -0.00000 0.00000 -0.00004 -0.00004 0.19421 D92 -2.94724 -0.00000 0.00000 -0.00004 -0.00004 -2.94728 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D95 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D96 3.13853 0.00000 0.00000 -0.00000 -0.00000 3.13853 D97 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D98 -0.00081 0.00000 0.00000 0.00000 0.00000 -0.00081 D99 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D100 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D101 -3.13328 0.00000 0.00000 -0.00000 -0.00000 -3.13328 D102 0.02160 -0.00000 0.00000 -0.00000 -0.00000 0.02160 D103 0.00821 0.00000 0.00000 -0.00000 -0.00000 0.00821 D104 -3.12010 -0.00000 0.00000 -0.00000 -0.00000 -3.12010 D105 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D106 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D107 -0.00652 0.00000 0.00000 0.00000 0.00000 -0.00652 D108 3.13782 -0.00000 0.00000 0.00000 0.00000 3.13782 D109 -0.00444 -0.00000 0.00000 0.00000 0.00000 -0.00444 D110 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D111 3.12403 -0.00000 0.00000 0.00000 0.00000 3.12403 D112 -0.01090 0.00000 0.00000 0.00000 0.00000 -0.01090 D113 0.00112 -0.00000 0.00000 -0.00000 -0.00000 0.00112 D114 -3.13882 -0.00000 0.00000 -0.00000 -0.00000 -3.13882 D115 3.13992 0.00000 0.00000 -0.00000 -0.00000 3.13992 D116 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D117 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D118 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D119 3.13390 0.00000 0.00000 0.00000 0.00000 3.13390 D120 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D121 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D122 3.14113 0.00000 0.00000 0.00000 0.00000 3.14113 D123 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D124 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.242485D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7449 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3517 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3401 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4071 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9733 -DE/DX = 0.0 ! ! R7 R(5,7) 1.349 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4507 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3417 -DE/DX = 0.0 ! ! R10 R(6,15) 1.296 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3806 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3225 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.158 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5557 -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) 1.5307 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5074 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0951 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0928 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3935 -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) 1.0924 -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) 1.0837 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3683 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4751 -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) 1.4012 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4008 -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) 1.0846 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0836 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4001 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0841 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3991 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0842 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4381 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4292 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4941 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1852 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.6148 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.71 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7553 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7333 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.666 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2364 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9412 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5534 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0782 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4738 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1889 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6425 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.443 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0499 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5399 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.8413 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4483 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8288 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5933 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.4888 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9136 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.5224 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.1875 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.1939 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.6185 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8394 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5313 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9407 -DE/DX = 0.0 ! ! A33 A(35,14,36) 109.0514 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.8198 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.6216 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.9458 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.124 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.9301 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.8633 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3764 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7585 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.8878 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.1912 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9191 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7842 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9436 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.2706 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.0131 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1712 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.8156 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4363 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.7448 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8189 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3133 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.5856 -DE/DX = 0.0 ! ! A56 A(8,21,42) 127.0998 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0838 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8923 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0215 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4161 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.2983 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.2856 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.3667 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4589 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.1744 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6612 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7359 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6023 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.6789 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3025 -DE/DX = 0.0 ! ! A71 A(28,26,45) 119.0143 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.6322 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.976 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3916 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.5757 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4855 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9378 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6089 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.5075 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8835 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.3284 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8043 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.867 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9935 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9974 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3585 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.7614 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3573 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1295 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.9809 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.8706 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 74.7371 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.5415 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8171 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.4635 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.5307 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.1193 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.6157 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.3901 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.8015 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1524 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2385 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.9714 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.4194 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2492 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.8759 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0385 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6087 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2411 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4565 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.927 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4858 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4202 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8885 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9968 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.329 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.2336 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.3726 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.0468 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.3906 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9766 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.6976 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.2601 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.9792 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.2213 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.173 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.699 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 72.1005 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8511 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.661 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -166.8615 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.1869 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.2518 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8451 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8277 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.0753 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.5688 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.5281 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.4252 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.9508 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.8576 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.8072 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.8168 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.9099 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.2059 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.4181 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.4888 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 106.6872 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.4464 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.3431 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.5232 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -9.9043 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.9621 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.4499 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9546 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6429 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1382 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9125 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4223 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0042 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.486 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6848 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.2165 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1733 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.728 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0837 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.8955 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5653 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4139 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.3053 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1279 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8388 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.4056 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.3568 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.6495 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.1272 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.8665 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9624 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0761 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.137 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8246 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9145 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0467 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1058 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.933 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.5235 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2376 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4702 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7687 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.6201 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2221 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3737 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7841 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2546 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8733 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.994 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6247 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.064 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8413 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.904 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0013 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0617 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.879 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5591 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2582 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1565 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9738 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9376 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755235 -1.554419 2.612616 2 9 0 -3.554104 -0.918755 1.742606 3 9 0 -6.940545 -0.985264 -1.485648 4 8 0 -0.784112 0.303311 -1.225325 5 7 0 -2.199464 2.004266 0.782250 6 7 0 1.568149 -1.038740 0.239117 7 7 0 -1.991280 2.741566 -0.328068 8 7 0 -3.824360 3.467275 0.764421 9 7 0 8.693693 0.786802 -1.728499 10 6 0 -1.506138 -0.181086 -0.119021 11 6 0 -0.868130 -1.540063 0.288631 12 6 0 -1.384157 0.833177 1.043656 13 6 0 -2.976523 -0.397997 -0.489639 14 6 0 -0.782423 -2.491873 -0.907152 15 6 0 0.497502 -1.352357 0.898677 16 6 0 -3.934370 -0.761366 0.455051 17 6 0 -3.421655 -0.240899 -1.802847 18 6 0 2.667399 -0.934176 1.067757 19 6 0 -5.270292 -0.964680 0.156689 20 6 0 -4.753941 -0.436087 -2.156026 21 6 0 -3.301372 2.439512 1.411868 22 6 0 2.413735 -1.176040 2.390429 23 6 0 -5.653379 -0.794666 -1.165170 24 6 0 3.971997 -0.574266 0.481010 25 6 0 -2.989395 3.607821 -0.294013 26 6 0 5.156438 -0.667265 1.223919 27 6 0 4.031443 -0.129834 -0.846042 28 6 0 6.373265 -0.316064 0.661473 29 6 0 5.243952 0.222366 -1.419632 30 6 0 6.418298 0.131041 -0.664591 31 6 0 7.678714 0.494292 -1.254008 32 1 0 -1.521195 -1.971809 1.054346 33 1 0 -0.339200 1.142127 1.125813 34 1 0 -1.713613 0.407241 1.991258 35 1 0 -0.121853 -2.073017 -1.666959 36 1 0 -1.771674 -2.649991 -1.342630 37 1 0 -0.383976 -3.456953 -0.587177 38 1 0 -1.023634 1.239226 -1.343997 39 1 0 -2.696362 0.033137 -2.559915 40 1 0 -5.980226 -1.242334 0.925493 41 1 0 -5.096633 -0.315131 -3.176439 42 1 0 -3.668949 1.986802 2.322302 43 1 0 3.092685 -1.145379 3.229621 44 1 0 -3.111383 4.364561 -1.055506 45 1 0 5.134138 -1.028053 2.246467 46 1 0 3.113998 -0.062509 -1.418682 47 1 0 7.287997 -0.391181 1.238467 48 1 0 5.287299 0.568547 -2.446173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442004 0.000000 3 F 8.737548 4.679105 0.000000 4 O 4.533270 4.239683 6.295225 0.000000 5 N 4.974407 3.361753 6.046363 2.987780 0.000000 6 N 2.561299 5.339696 8.681909 3.078770 4.873376 7 N 5.886124 4.486431 6.302736 2.864859 1.348984 8 N 7.043148 4.501905 5.882052 4.817973 2.186550 9 N 9.345892 12.843910 15.736219 9.503459 11.244863 10 C 3.802853 2.864258 5.661021 1.407079 2.463484 11 C 2.834860 3.116813 6.350597 2.386870 3.818164 12 C 3.569209 2.875147 6.370051 2.406052 1.450692 13 C 4.988720 2.363833 4.129211 2.416554 2.827082 14 C 3.953730 4.144651 6.366082 2.813235 5.007729 15 C 1.744948 4.161219 7.819483 2.982475 4.307448 16 C 5.222683 1.351728 3.585183 3.725765 3.281109 17 C 6.218365 3.612100 3.610718 2.754329 3.635553 18 C 2.535283 6.258016 9.941583 4.324642 5.692303 19 C 6.533479 2.337207 2.342529 4.862466 4.316937 20 C 7.371678 4.107543 2.352072 4.143966 4.595012 21 C 5.818019 3.383965 5.776528 4.225487 1.341662 22 C 1.715563 6.008409 10.127335 5.048602 5.829425 23 C 7.477916 3.588525 1.340086 4.991887 4.853452 24 C 3.981457 7.638881 11.095956 5.128576 6.695260 25 C 7.008528 4.995658 6.174788 4.080490 2.086557 26 C 4.699586 8.729595 12.400802 6.498535 7.838460 27 C 4.972453 8.053820 11.023855 4.849849 6.784535 28 C 6.074762 10.004236 13.502426 7.427764 8.882016 29 C 6.290037 9.418477 12.244374 6.031738 7.964164 30 C 6.756563 10.312394 13.430523 7.226258 8.936898 31 C 8.190394 11.711217 14.695763 8.465029 10.198273 32 H 2.790081 2.390678 6.065822 3.303992 4.042679 33 H 3.267986 3.868239 7.411024 2.535627 2.078918 34 H 3.213940 2.281995 6.430300 3.349803 2.061126 35 H 4.399203 4.973711 6.907289 2.506105 5.190311 36 H 4.819701 3.961428 5.432218 3.116253 5.134222 37 H 3.893085 4.681885 7.064353 3.834961 5.915762 38 H 5.159808 4.537321 6.322836 0.973340 2.547310 39 H 6.417860 4.489265 4.494917 2.347515 3.911819 40 H 6.950555 2.580396 2.608045 5.832207 4.985488 41 H 8.324263 5.190448 2.589954 4.773589 5.426270 42 H 5.674323 2.965046 5.834124 4.872585 2.128720 43 H 2.451873 6.814865 11.087159 6.080691 6.626970 44 H 7.964934 5.994903 6.593037 4.683885 3.127289 45 H 4.425597 8.703527 12.638373 6.989389 8.069734 46 H 4.903154 7.429030 10.097019 3.920009 6.111346 47 H 6.776310 10.866630 14.499143 8.468266 9.795827 48 H 7.116033 9.895875 12.363539 6.198617 8.278625 6 7 8 9 10 6 N 0.000000 7 N 5.223213 0.000000 8 N 7.046934 2.253966 0.000000 9 N 7.614295 10.952212 13.042286 0.000000 10 C 3.211709 2.970010 4.411934 10.371295 0.000000 11 C 2.487817 4.469243 5.834304 10.045475 1.555651 12 C 3.587126 2.427380 3.601532 10.452275 1.547717 13 C 4.647116 3.294491 4.151123 11.795443 1.531810 14 C 2.991775 5.402367 6.896302 10.060869 2.546498 15 C 1.296017 4.945620 6.474981 8.868799 2.534198 16 C 5.513735 4.081594 4.241370 12.908628 2.561756 17 C 5.450166 3.621609 4.528090 12.159085 2.551089 18 C 1.380554 6.096122 7.849058 6.862728 4.403861 19 C 6.839339 4.972239 4.701306 14.199102 3.854723 20 C 6.787394 4.590338 4.962798 13.509888 3.842218 21 C 6.098018 2.198853 1.322498 12.508994 3.526191 22 C 2.315602 6.491689 7.944690 7.762486 4.759482 23 C 7.360847 5.159133 5.023224 14.444959 4.320940 24 C 2.460230 6.870955 8.786214 5.387843 5.524906 25 C 6.530388 1.322040 1.355434 12.104149 4.072651 26 C 3.739472 8.069614 9.897489 4.831486 6.813940 27 C 2.841038 6.692266 8.788994 4.832756 5.585337 28 C 4.877477 8.960687 10.877307 3.508941 7.919115 29 C 4.225324 7.738635 9.875921 3.509230 6.886079 30 C 5.070406 8.811873 10.866673 2.596025 7.949324 31 C 6.474458 9.970777 12.051281 1.157967 9.279322 32 H 3.328553 4.934365 5.913735 10.940662 2.140959 33 H 3.029916 2.720541 4.205146 9.479795 2.159223 34 H 3.991344 3.302339 3.914612 11.058602 2.200557 35 H 2.749356 5.335504 7.093307 9.268020 2.809227 36 H 4.031436 5.490579 6.787793 11.021994 2.768252 37 H 3.215790 6.408760 7.849076 10.085442 3.494241 38 H 3.796409 2.055597 4.153757 9.735449 1.936663 39 H 5.212442 3.579647 4.910896 11.445200 2.724058 40 H 7.582251 5.775341 5.182096 15.049417 4.715371 41 H 7.523892 5.205750 5.608534 13.909848 4.717778 42 H 6.396934 3.226252 2.154750 13.064605 3.916318 43 H 3.358377 7.322035 8.671753 7.725773 5.769960 44 H 7.264278 2.101882 2.150719 12.353667 4.910878 45 H 4.092169 8.462260 10.132084 5.636000 7.099729 46 H 2.467990 5.925888 8.084932 5.652460 4.800920 47 H 5.842490 9.918323 11.772717 3.488053 8.900771 48 H 4.860682 7.885816 10.086271 3.488010 7.219998 11 12 13 14 15 11 C 0.000000 12 C 2.543348 0.000000 13 C 2.520980 2.530300 0.000000 14 C 1.530747 3.901756 3.061488 0.000000 15 C 1.507429 2.887599 3.860969 2.489523 0.000000 16 C 3.167947 3.064736 1.393537 3.845129 4.493057 17 C 3.547195 3.661642 1.395470 3.582555 4.888084 18 C 3.670709 4.420320 5.879356 4.269422 2.216284 19 C 4.441565 4.372761 2.449539 4.858502 5.828232 20 C 4.721719 4.817099 2.436700 4.643156 6.143974 21 C 4.797848 2.528162 3.431139 6.003459 5.391946 22 C 3.914168 4.502748 6.160765 4.777121 2.434822 23 C 5.056457 5.074943 2.789130 5.164620 6.511822 24 C 4.939292 5.566494 7.018203 5.311189 3.584967 25 C 5.598209 3.473441 4.010612 6.515591 6.179347 26 C 6.158893 6.712914 8.315880 6.568160 4.720256 27 C 5.223222 5.816105 7.022145 5.362487 4.126420 28 C 7.353570 7.851396 9.420739 7.641898 5.971160 29 C 6.586492 7.097374 8.296141 6.629248 5.512086 30 C 7.536130 8.018068 9.411331 7.667392 6.300801 31 C 8.920027 9.355733 10.719819 8.979327 7.721008 32 H 1.095088 2.808352 2.641734 2.159567 2.117331 33 H 2.859158 1.092764 3.455017 4.187523 2.640855 34 H 2.721355 1.089914 2.897965 4.203898 3.029679 35 H 2.159930 4.169749 3.512964 1.090458 2.735952 36 H 2.170102 4.239929 2.692718 1.092365 3.443323 37 H 2.162385 4.697361 4.010988 1.092027 2.722882 38 H 3.227089 2.448620 2.687788 3.764322 3.749633 39 H 3.732506 3.917610 2.133168 3.573578 4.907364 40 H 5.160209 5.044359 3.426038 5.651292 6.478718 41 H 5.602446 5.736749 3.423540 5.338565 6.998340 42 H 4.941577 2.861129 3.751497 6.230565 5.525940 43 H 4.949067 5.360527 7.157288 5.826011 3.494441 44 H 6.457822 4.456507 4.797953 7.242703 7.037474 45 H 6.334233 6.884701 8.582894 6.862491 4.839432 46 H 4.577710 5.205648 6.170099 4.620127 3.725575 47 H 8.291232 8.760323 10.408976 8.610939 6.866596 48 H 7.057953 7.533742 8.547104 6.969668 6.149800 16 17 18 19 20 16 C 0.000000 17 C 2.373155 0.000000 18 C 6.632392 6.767391 0.000000 19 C 1.383851 2.789462 7.989863 0.000000 20 C 2.755944 1.392056 8.106612 2.427897 0.000000 21 C 3.400266 4.187298 6.864868 4.128031 4.807171 22 C 6.649517 7.246366 1.368322 8.004907 8.520174 23 C 2.362461 2.386186 8.616309 1.386713 1.385411 24 C 7.908623 7.745530 1.475054 9.256215 9.116745 25 C 4.532534 4.156450 7.381292 5.129657 4.788935 26 C 9.123749 9.106414 2.508175 10.485425 10.473447 27 C 8.096039 7.515084 2.483990 9.392801 8.887790 28 C 10.319314 10.100445 3.778965 11.672529 11.478999 29 C 9.419329 8.686439 3.763419 10.697813 10.046577 30 C 10.451206 9.912550 4.266727 11.768527 11.285607 31 C 11.805137 11.138218 5.704769 13.107075 12.500005 32 H 2.765454 3.843351 4.315227 3.984448 4.807867 33 H 4.122918 4.471167 3.654318 5.449174 5.722863 34 H 2.942335 4.211024 4.673919 4.230576 5.211023 35 H 4.556165 3.776746 4.068852 5.573197 4.937101 36 H 3.387597 2.956004 5.334732 4.162758 3.802223 37 H 4.577960 4.587848 4.291166 5.535417 5.539270 38 H 3.963751 2.855139 4.915685 5.014316 4.169083 39 H 3.354686 1.083650 6.547185 3.873072 2.148703 40 H 2.153642 3.872079 8.654283 1.082662 3.413147 41 H 3.838971 2.167445 8.869984 3.400267 1.083194 42 H 3.333092 4.694748 7.089097 3.995675 5.206056 43 H 7.564734 8.281331 2.213398 8.911506 9.543471 44 H 5.406868 4.676008 8.122757 5.876318 5.191855 45 H 9.247601 9.498323 2.735502 10.612415 10.840040 46 H 7.326579 6.549364 2.672384 8.578579 7.911239 47 H 11.255767 11.134129 4.655525 12.617835 12.511309 48 H 9.758326 8.770117 4.633547 10.981275 10.095542 21 22 23 24 25 21 C 0.000000 22 C 6.833172 0.000000 23 C 4.757412 8.824175 0.000000 24 C 7.927878 2.536965 9.767618 0.000000 25 C 2.091005 7.699699 5.218967 8.157909 0.000000 26 C 9.012322 3.023577 11.071411 1.401236 9.323898 27 C 8.091345 3.766467 9.712859 1.400757 7.972889 28 C 10.087363 4.405307 12.173983 2.421843 10.196530 29 C 9.271230 4.947953 10.947645 2.421763 8.973089 30 C 10.203563 5.203666 12.117463 2.791818 10.036434 31 C 11.465298 6.617548 13.394551 4.229876 11.154559 32 H 4.770388 4.231080 4.835997 5.697105 5.925027 33 H 3.246459 3.814683 6.102480 4.684890 3.888326 34 H 2.643255 4.438594 5.189352 5.964090 4.134464 35 H 6.320714 4.867871 5.699452 4.860003 6.509968 36 H 5.985840 5.798785 4.305967 6.373701 6.460855 37 H 6.875731 4.679304 5.931986 5.331549 7.535594 38 H 3.771415 5.620939 5.059964 5.619229 3.252218 39 H 4.683133 7.216724 3.372613 7.354126 4.242469 40 H 4.579171 8.521092 2.162894 9.984519 5.827200 41 H 5.644783 9.388121 2.141289 9.781827 5.304562 42 H 1.081180 6.856184 4.882314 8.266407 3.151920 43 H 7.552459 1.079888 9.794429 2.941806 8.485317 44 H 3.135258 8.549834 5.752512 8.770813 1.080467 45 H 9.158515 2.728226 11.316548 2.161789 9.692118 46 H 7.445072 4.029845 8.801547 2.146367 7.210243 47 H 10.962556 5.069660 13.168883 3.406335 11.133970 48 H 9.599492 5.890134 11.099448 3.406530 9.075937 26 27 28 29 30 26 C 0.000000 27 C 2.416440 0.000000 28 C 1.385769 2.791310 0.000000 29 C 2.790603 1.386806 2.428220 0.000000 30 C 2.407500 2.407915 1.400135 1.399112 0.000000 31 C 3.721722 3.722708 2.455594 2.455491 1.438058 32 H 6.805981 6.151108 8.075787 7.530086 8.391202 33 H 5.786672 4.960707 6.884702 6.204583 7.063400 34 H 6.995783 6.429960 8.227338 7.750875 8.559077 35 H 6.180103 4.658297 7.120045 5.841388 6.973964 36 H 7.649648 6.346177 8.706531 7.581252 8.675801 37 H 6.462091 5.534678 7.555437 6.775245 7.690944 38 H 6.958606 5.260807 7.820163 6.349989 7.554602 39 H 8.744966 6.944586 9.631065 8.024004 9.310148 40 H 11.155494 10.227879 12.390981 11.559721 12.575290 41 H 11.163002 9.422678 12.094963 10.502523 11.794155 42 H 9.281055 8.591542 10.435881 9.826247 10.682600 43 H 2.917278 4.303908 4.247982 5.302286 5.277674 44 H 9.943436 8.441766 10.715167 9.332845 10.435053 45 H 1.084560 3.403872 2.134144 3.875035 3.386271 46 H 3.394206 1.083584 3.874811 2.148921 3.394777 47 H 2.149413 3.875387 1.084112 3.408819 2.156553 48 H 3.874782 2.150658 3.408713 1.084208 2.155135 31 32 33 34 35 31 C 0.000000 32 H 9.800432 0.000000 33 H 8.388694 3.331488 0.000000 34 H 9.937562 2.564119 1.782712 0.000000 35 H 8.222557 3.061683 4.264266 4.697651 0.000000 36 H 9.960131 2.503631 4.746088 4.523809 1.777639 37 H 9.003553 2.488678 4.907940 4.832003 1.774801 38 H 8.734637 4.038609 2.564729 3.506023 3.447965 39 H 10.467103 4.296942 4.513386 4.671073 3.444031 40 H 13.940327 4.520143 6.127557 4.696907 6.459983 41 H 12.944512 5.781685 6.577700 6.218660 5.487908 42 H 11.991123 4.678799 3.637622 2.535339 6.706580 43 H 6.619903 5.167465 4.629960 5.200450 5.930452 44 H 11.464927 6.865112 4.777785 5.186223 7.124154 45 H 4.587563 6.826806 5.993578 7.001207 6.635683 46 H 4.601497 5.589840 4.455354 5.929097 3.817658 47 H 2.673790 8.951768 7.780608 9.068250 8.134860 48 H 2.673132 8.066141 6.689213 8.290330 6.069922 36 37 38 39 40 36 H 0.000000 37 H 1.774148 0.000000 38 H 3.960503 4.799587 0.000000 39 H 3.088043 4.628126 2.393977 0.000000 40 H 4.983752 6.205701 5.989702 4.955669 0.000000 41 H 4.457553 6.227717 4.728974 2.502538 4.297242 42 H 6.207353 6.992180 4.582391 5.347782 4.209559 43 H 6.843342 5.656721 6.599122 8.271680 9.361416 44 H 7.147112 8.296635 3.769568 4.603990 6.602415 45 H 7.950003 6.661732 7.479983 9.249009 11.194640 46 H 5.529073 4.944641 4.338213 5.922149 9.465308 47 H 9.687205 8.461153 8.854973 10.690892 13.299179 48 H 7.836192 7.198880 6.441465 8.002402 11.899770 41 42 43 44 45 41 H 0.000000 42 H 6.129708 0.000000 43 H 10.430333 7.506896 0.000000 44 H 5.508093 4.168238 9.338748 0.000000 45 H 11.601071 9.305345 2.268896 10.390954 0.000000 46 H 8.400476 8.012678 4.772818 7.647628 4.294946 47 H 13.148241 11.264288 4.704695 11.663039 2.461865 48 H 10.447019 10.245203 6.322066 9.321026 4.959180 46 47 48 46 H 0.000000 47 H 4.958904 0.000000 48 H 2.485398 4.301214 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2893962 0.0617847 0.0598490 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.96808 -25.28663 -25.27415 -19.64743 -14.86440 Alpha occ. eigenvalues -- -14.80389 -14.77320 -14.77282 -14.76408 -10.65504 Alpha occ. eigenvalues -- -10.65066 -10.63747 -10.62839 -10.62742 -10.60812 Alpha occ. eigenvalues -- -10.60770 -10.60037 -10.60024 -10.59964 -10.59164 Alpha occ. eigenvalues -- -10.58509 -10.58028 -10.57880 -10.57776 -10.57450 Alpha occ. eigenvalues -- -10.57262 -10.57108 -10.57063 -10.56665 -10.56467 Alpha occ. eigenvalues -- -10.54107 -8.31434 -6.23403 -6.23181 -6.23000 Alpha occ. eigenvalues -- -1.38322 -1.37464 -1.21490 -1.16316 -1.08901 Alpha occ. eigenvalues -- -1.02448 -1.02381 -0.98780 -0.98511 -0.96013 Alpha occ. eigenvalues -- -0.92963 -0.90546 -0.89869 -0.87169 -0.86543 Alpha occ. eigenvalues -- -0.86406 -0.84308 -0.82253 -0.76551 -0.74409 Alpha occ. eigenvalues -- -0.73027 -0.72649 -0.72429 -0.71355 -0.69222 Alpha occ. eigenvalues -- -0.68527 -0.66976 -0.65481 -0.63888 -0.62934 Alpha occ. eigenvalues -- -0.62373 -0.61706 -0.60627 -0.59552 -0.58062 Alpha occ. eigenvalues -- -0.57633 -0.57177 -0.56611 -0.55517 -0.54652 Alpha occ. eigenvalues -- -0.54022 -0.53730 -0.52802 -0.52318 -0.51302 Alpha occ. eigenvalues -- -0.51032 -0.50765 -0.50405 -0.50095 -0.49356 Alpha occ. eigenvalues -- -0.48433 -0.47533 -0.47144 -0.46856 -0.46121 Alpha occ. eigenvalues -- -0.44896 -0.44758 -0.43927 -0.43390 -0.43110 Alpha occ. eigenvalues -- -0.42921 -0.42801 -0.42206 -0.41957 -0.41259 Alpha occ. eigenvalues -- -0.40150 -0.39678 -0.37323 -0.36462 -0.35696 Alpha occ. eigenvalues -- -0.35405 -0.34273 -0.34094 -0.33298 -0.32591 Alpha occ. eigenvalues -- -0.31931 -0.30489 -0.27941 Alpha virt. eigenvalues -- -0.03328 0.00432 0.01518 0.01903 0.02787 Alpha virt. eigenvalues -- 0.03957 0.04897 0.07906 0.07974 0.08799 Alpha virt. eigenvalues -- 0.12171 0.12686 0.13477 0.14394 0.15096 Alpha virt. eigenvalues -- 0.15737 0.16160 0.17013 0.17660 0.18396 Alpha virt. eigenvalues -- 0.18695 0.19066 0.19168 0.19704 0.20428 Alpha virt. eigenvalues -- 0.21026 0.21123 0.21417 0.22337 0.22870 Alpha virt. eigenvalues -- 0.22977 0.23518 0.24417 0.24645 0.25020 Alpha virt. eigenvalues -- 0.25561 0.25976 0.26435 0.27311 0.28753 Alpha virt. eigenvalues -- 0.29272 0.29503 0.29892 0.30930 0.31427 Alpha virt. eigenvalues -- 0.32864 0.33563 0.33862 0.34518 0.36224 Alpha virt. eigenvalues -- 0.36819 0.37128 0.38227 0.39366 0.40862 Alpha virt. eigenvalues -- 0.41602 0.42038 0.42855 0.44332 0.44628 Alpha virt. eigenvalues -- 0.47600 0.47826 0.48586 0.49622 0.52483 Alpha virt. eigenvalues -- 0.52876 0.54009 0.54172 0.54924 0.55844 Alpha virt. eigenvalues -- 0.55964 0.56193 0.56691 0.57223 0.57997 Alpha virt. eigenvalues -- 0.58286 0.58896 0.59136 0.59353 0.60375 Alpha virt. eigenvalues -- 0.60556 0.61511 0.61888 0.62469 0.62580 Alpha virt. eigenvalues -- 0.62845 0.63170 0.63754 0.63931 0.64441 Alpha virt. eigenvalues -- 0.65520 0.65664 0.66319 0.66513 0.67521 Alpha virt. eigenvalues -- 0.67880 0.69314 0.69753 0.70019 0.70229 Alpha virt. eigenvalues -- 0.70500 0.70799 0.71187 0.71519 0.72476 Alpha virt. eigenvalues -- 0.73225 0.74610 0.75315 0.76465 0.77026 Alpha virt. eigenvalues -- 0.77419 0.78169 0.78898 0.79556 0.80587 Alpha virt. eigenvalues -- 0.81135 0.82000 0.82730 0.82995 0.83264 Alpha virt. eigenvalues -- 0.83525 0.84119 0.84332 0.85051 0.85560 Alpha virt. eigenvalues -- 0.86450 0.87110 0.87409 0.87843 0.88226 Alpha virt. eigenvalues -- 0.88791 0.89050 0.89220 0.90205 0.90759 Alpha virt. eigenvalues -- 0.91340 0.91400 0.92376 0.92471 0.92800 Alpha virt. eigenvalues -- 0.93483 0.93913 0.94819 0.95075 0.95513 Alpha virt. eigenvalues -- 0.96516 0.97810 0.97985 0.99112 0.99781 Alpha virt. eigenvalues -- 1.00037 1.00872 1.01995 1.02440 1.03302 Alpha virt. eigenvalues -- 1.03865 1.04221 1.04920 1.05886 1.06821 Alpha virt. eigenvalues -- 1.07975 1.08624 1.09077 1.10866 1.12686 Alpha virt. eigenvalues -- 1.14080 1.15391 1.16479 1.17215 1.18454 Alpha virt. eigenvalues -- 1.19105 1.19872 1.20817 1.21097 1.21586 Alpha virt. eigenvalues -- 1.23027 1.23871 1.25399 1.27122 1.27304 Alpha virt. eigenvalues -- 1.27894 1.28686 1.29106 1.29940 1.31513 Alpha virt. eigenvalues -- 1.32048 1.32658 1.34325 1.35365 1.36714 Alpha virt. eigenvalues -- 1.37066 1.37811 1.38913 1.39589 1.41019 Alpha virt. eigenvalues -- 1.41613 1.42097 1.42342 1.42981 1.43334 Alpha virt. eigenvalues -- 1.43631 1.43733 1.44228 1.45090 1.45784 Alpha virt. eigenvalues -- 1.47716 1.48219 1.48786 1.49253 1.49313 Alpha virt. eigenvalues -- 1.50325 1.51563 1.52463 1.53843 1.54535 Alpha virt. eigenvalues -- 1.55769 1.56610 1.57173 1.57780 1.58621 Alpha virt. eigenvalues -- 1.61144 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0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000145 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 -0.000030 -0.000000 0.000000 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 -0.000088 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.465231 -0.000000 0.001544 -0.000008 -0.000000 0.000000 44 H -0.000000 0.495982 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.001544 -0.000000 0.537587 -0.000124 -0.003997 0.000015 46 H -0.000008 -0.000000 -0.000124 0.521603 0.000014 -0.004013 47 H -0.000000 -0.000000 -0.003997 0.000014 0.516646 -0.000124 48 H 0.000000 0.000000 0.000015 -0.004013 -0.000124 0.517716 Mulliken charges: 1 1 S 0.292976 2 F -0.304647 3 F -0.304334 4 O -0.599253 5 N -0.297561 6 N -0.465455 7 N -0.328194 8 N -0.518584 9 N -0.515648 10 C 0.233613 11 C -0.127759 12 C -0.087108 13 C 0.000404 14 C -0.347802 15 C 0.040894 16 C 0.315413 17 C -0.149928 18 C 0.237581 19 C -0.220749 20 C -0.177506 21 C 0.271814 22 C -0.381164 23 C 0.349644 24 C 0.064411 25 C 0.213945 26 C -0.154069 27 C -0.147016 28 C -0.112360 29 C -0.106711 30 C 0.040685 31 C 0.258697 32 H 0.146439 33 H 0.185976 34 H 0.171979 35 H 0.153078 36 H 0.132523 37 H 0.137321 38 H 0.359781 39 H 0.161607 40 H 0.178835 41 H 0.164821 42 H 0.198163 43 H 0.200407 44 H 0.174055 45 H 0.153965 46 H 0.165064 47 H 0.171180 48 H 0.170574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.292976 2 F -0.304647 3 F -0.304334 4 O -0.239472 5 N -0.297561 6 N -0.465455 7 N -0.328194 8 N -0.518584 9 N -0.515648 10 C 0.233613 11 C 0.018681 12 C 0.270847 13 C 0.000404 14 C 0.075120 15 C 0.040894 16 C 0.315413 17 C 0.011680 18 C 0.237581 19 C -0.041914 20 C -0.012685 21 C 0.469977 22 C -0.180757 23 C 0.349644 24 C 0.064411 25 C 0.388001 26 C -0.000104 27 C 0.018048 28 C 0.058820 29 C 0.063863 30 C 0.040685 31 C 0.258697 Electronic spatial extent (au): = 17383.7100 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7139 Y= -3.0656 Z= 5.0843 Tot= 7.5809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6647 YY= -190.3877 ZZ= -166.0600 XY= -2.0461 XZ= 26.6846 YZ= -6.7119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9605 YY= 12.3164 ZZ= 36.6441 XY= -2.0461 XZ= 26.6846 YZ= -6.7119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -578.7245 YYY= 17.7755 ZZZ= -38.4587 XYY= 12.3875 XXY= -130.4298 XXZ= 224.1499 XZZ= -29.5313 YZZ= 14.2127 YYZ= -37.0934 XYZ= 22.5860 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25808.9884 YYYY= -2682.0520 ZZZZ= -1984.6906 XXXY= -332.1710 XXXZ= 1733.9512 YYYX= 482.7574 YYYZ= 23.1377 ZZZX= 90.2754 ZZZY= 112.3732 XXYY= -3849.9817 XXZZ= -3455.4868 YYZZ= -789.6874 XXYZ= 18.4574 YYXZ= 70.5386 ZZXY= 20.1461 N-N= 3.107987538596D+03 E-N=-1.041609347389D+04 KE= 1.782438213423D+03 WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 15 16:33:39 2023. Job cpu time: 2 days 3 hours 11 minutes 44.8 seconds. Elapsed time: 0 days 12 hours 48 minutes 57.2 seconds. File lengths (MBytes): RWF= 304 Int= 0 D2E= 0 Chk= 29 Scr= 1